<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226890</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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="0.1113"
                        y3="-2.9412"
                        z3="0.4018"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.7421"
                        y3="1.8244"
                        z3="-0.4714"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.1342"
                        y3="0.4274"
                        z3="-0.0443"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4132"
                        y3="-0.7304"
                        z3="-0.5719"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9608"
                        y3="0.5208"
                        z3="1.4048"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.5540"
                        y3="0.3441"
                        z3="-0.3850"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0636"
                        y3="-0.6472"
                        z3="-0.2911"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7038"
                        y3="1.7192"
                        z3="1.9705"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.7561"
                        y3="0.3083"
                        z3="-1.8904"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7499"
                        y3="-1.7580"
                        z3="0.1815"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7206"
                        y3="0.5561"
                        z3="-0.5127"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0888"
                        y3="0.6500"
                        z3="-0.2570"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1180"
                        y3="-1.6639"
                        z3="0.4370"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7873"
                        y3="-0.4598"
                        z3="0.2179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1406"
                        y3="1.8504"
                        z3="-0.1897"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.4857"
                        y3="-0.7891"
                        z3="-1.6639"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8471"
                        y3="-1.6559"
                        z3="-0.1733"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3066"
                        y3="-0.3893"
                        z3="1.9124"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.9095"
                        y3="0.6583"
                        z3="1.6776"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0381"
                        y3="-0.5261"
                        z3="0.0759"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.0894"
                        y3="1.2368"
                        z3="-0.0467"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.5054"
                        y3="2.6303"
                        z3="1.3957"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7847"
                        y3="1.5569"
                        z3="2.0256"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3680"
                        y3="1.9046"
                        z3="2.9974"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.1747"
                        y3="1.0859"
                        z3="-2.3976"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5046"
                        y3="-0.6645"
                        z3="-2.3240"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.8121"
                        y3="0.4878"
                        z3="-2.1228"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.1950"
                        y3="1.4264"
                        z3="-0.8970"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.6739"
                        y3="-2.5212"
                        z3="0.8074"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.8495"
                        y3="-0.4565"
                        z3="0.4371"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.7545"
                        y3="-3.5929"
                        z3="0.7296"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3405"
                        y3="1.6720"
                        z3="0.8723"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.4973"
                        y3="2.8605"
                        z3="-0.4166"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.6945"
                        y3="1.1628"
                        z3="-0.8378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C12H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,14,13,11,4,7,12,10,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:34OONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s7;s2s11;s10;s12s13;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s13;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16203.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=000226890.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000226890</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">10 31 12 15 4 5 6 7 16 17 8 18 19 9 20 21 10 11 22 23 24 25 26 27 13 12 28 14 14 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3625 0.9726 1.3609 1.4268 1.4624 1.4624 1.4625 1.5056 1.096 1.0971 1.5193 1.098 1.0948 1.5193 1.0973 1.0945 1.3886 1.3888 1.0954 1.0944 1.0962 1.0954 1.0943 1.0961 1.3949 1.3951 1.0869 1.3947 1.3949 1.0868 1.0846 1.0953 1.095 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 12 4 4 5 3 3 3 7 7 16 3 3 3 8 8 18 3 3 3 9 9 20 4 4 10 5 5 5 22 22 23 6 6 6 25 25 26 1 1 7 7 7 12 2 2 11 10 10 14 12 12 13 2 2 2 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">31 15 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 22 23 24 23 24 24 25 26 27 26 27 27 7 13 13 12 28 28 11 14 14 14 29 29 13 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">109.0529 117.0745 110.4621 110.456 110.462 111.8736 111.6693 109.9862 104.6953 111.5176 106.8968 111.1828 111.5811 111.6412 109.1272 106.1272 106.9384 111.1803 112.0629 110.8807 109.8047 105.0937 107.5283 120.2693 118.8269 120.9038 111.8466 112.6301 109.4148 109.1874 107.1824 106.2881 111.8049 112.5172 109.5351 109.0012 107.2731 106.4383 121.2025 119.2526 119.5448 119.5411 121.428 119.0241 120.0018 119.9949 120.0032 120.0028 120.7214 119.2758 120.0043 123.8415 116.1542 111.5524 107.1687 111.5561 106.9609 112.2836 106.9633</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">31 31 15 15 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 11 11 4 4 10 10 1 1 7 7 7 7 28 28 2 2 11 11 10 10 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">10 10 12 12 15 15 15 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">7 13 11 14 32 33 34 7 16 17 7 16 17 8 18 19 8 18 19 9 20 21 9 20 21 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 13 1 13 12 28 12 28 14 29 14 29 2 14 2 14 13 30 13 30 12 30 12 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-179.9528 0.0149 -179.9784 -0.002 -63.2382 179.9987 63.2306 -59.9878 -176.9665 64.5243 177.5037 60.5251 -57.9842 179.9981 -57.9161 61.6879 -57.4969 64.5889 -175.8071 -60.0012 63.3053 -176.5338 177.4903 -59.2032 60.9577 134.9652 -45.0087 -103.9279 76.0982 11.3107 -168.6632 -47.9355 75.4834 -166.54 -171.4344 -48.0154 69.9611 73.6502 -162.9309 -44.9544 -47.7545 75.3025 -166.5243 -172.3444 -49.2873 68.8859 72.2723 -164.6706 -46.4974 -0.0132 -179.9807 179.9602 -0.0074 179.9758 -0.9866 0.0021 179.0397 -179.9525 0.0192 0.0157 179.9873 179.9714 -0.0051 0.9105 -179.066 -179.963 0.0227 0.0135 179.9992 -0.0188 179.9944 -179.9908 0.0224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">176</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7596 LenP2D= 25050.</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= 188 RedAO= T EigKep= 3.93D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 12 out of a maximum of 176</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="96">0.00133 0.00232 0.00559 0.00746 0.00789 0.00963 0.01334 0.01632 0.01968 0.02125 0.02156 0.02158 0.02161 0.02176 0.02194 0.02205 0.02220 0.02299 0.02578 0.04436 0.04524 0.05209 0.05521 0.05555 0.05583 0.05670 0.05699 0.05728 0.06569 0.09507 0.09602 0.10003 0.10196 0.10675 0.12976 0.13007 0.13635 0.14948 0.15653 0.15867 0.15985 0.16000 0.16000 0.16001 0.16014 0.16030 0.16036 0.16048 0.16124 0.16469 0.18687 0.19647 0.22347 0.22836 0.23296 0.23490 0.24010 0.24909 0.24976 0.26043 0.26330 0.29655 0.30571 0.31089 0.33099 0.33758 0.33912 0.33931 0.34122 0.34171 0.34180 0.34202 0.34212 0.34235 0.34238 0.34300 0.34384 0.34416 0.34573 0.34800 0.35200 0.35234 0.35662 0.36822 0.37850 0.38935 0.39852 0.42474 0.43514 0.46171 0.46884 0.46993 0.48248 0.51297 0.52809 0.53831</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.73759968D-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">0.00099589 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">2.67788 1.86888 2.66494 2.76168 2.80313 2.81632 2.81031 2.88220 2.09128 2.10998 2.91072 2.11691 2.08888 2.91191 2.11760 2.08776 2.68924 2.65861 2.08658 2.08813 2.09012 2.08598 2.08841 2.09057 2.66229 2.67665 2.06753 2.67228 2.67511 2.07542 2.06669 2.09489 2.07906 2.09471 1.92639 2.04370 1.94561 1.96247 1.97496 1.97853 1.89427 1.95730 1.88945 1.89825 1.83976 1.97678 1.93959 1.87036 1.91897 1.89336 1.85982 1.97208 1.94344 1.87982 1.91567 1.89193 1.85615 2.09385 2.12525 2.06384 1.92231 1.96001 1.92430 1.88448 1.89445 1.87638 1.92181 1.95578 1.92712 1.88216 1.89838 1.87684 2.03492 2.13853 2.10971 2.11607 2.06880 2.09832 2.01163 2.17414 2.09741 2.10254 2.09698 2.08366 2.07678 2.12357 2.08283 1.94591 1.83734 1.94609 1.91249 1.90812 1.91262 -3.10897 0.04004 -3.13640 0.00635 -1.07293 3.13788 1.06525 -1.34377 2.83955 0.81424 2.70026 0.60039 -1.42492 2.75719 -1.35564 0.66983 -1.29353 0.87683 2.90230 -1.31680 0.84860 2.87730 2.74273 -1.37506 0.65364 2.83063 -0.33516 -1.34995 1.76744 0.64064 -2.52515 -1.01202 1.08891 -3.10226 3.08964 -1.09261 0.99940 1.06212 -3.12014 -1.02812 -1.01911 1.07575 -3.11571 3.08353 -1.10480 0.98692 1.06300 -3.12533 -1.03360 -0.00973 3.12457 -3.12796 0.00634 -3.12408 0.01813 -0.00629 3.13592 3.13176 -0.00853 -0.00210 3.14080 -3.13850 0.00200 0.00247 -3.14022 -3.14042 0.00083 0.00238 -3.13956 -0.00231 3.13962 3.13798 -0.00327</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">0.00003 -0.00001 0.00005 0.00005 0.00000 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">0.00014 -0.00002 0.00010 0.00011 0.00014 -0.00005 -0.00009 0.00013 -0.00003 -0.00009 0.00005 -0.00005 -0.00002 0.00000 -0.00009 -0.00003 -0.00010 0.00005 -0.00002 0.00002 0.00004 -0.00001 0.00001 0.00004 0.00007 -0.00003 -0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00005 0.00004 -0.00006 -0.00002 -0.00008 -0.00015 0.00003 0.00019 0.00002 -0.00011 0.00006 0.00002 -0.00002 0.00002 0.00012 0.00004 -0.00004 0.00005 -0.00019 0.00000 -0.00008 0.00010 0.00001 0.00006 -0.00010 0.00000 -0.00005 -0.00001 0.00007 -0.00002 0.00023 -0.00002 0.00003 -0.00003 -0.00020 -0.00001 0.00001 0.00018 -0.00002 -0.00002 -0.00014 0.00012 -0.00012 0.00001 -0.00008 -0.00004 0.00012 -0.00001 -0.00006 0.00006 -0.00005 0.00006 -0.00001 -0.00001 0.00015 -0.00014 -0.00006 -0.00009 -0.00004 -0.00004 0.00027 -0.00006 -0.00067 -0.00082 -0.00011 -0.00006 -0.00035 -0.00023 -0.00008 0.00014 0.00018 0.00018 -0.00001 0.00003 0.00003 0.00037 0.00056 0.00056 0.00043 0.00062 0.00062 -0.00064 -0.00055 -0.00048 -0.00061 -0.00052 -0.00045 -0.00095 -0.00080 -0.00106 -0.00091 -0.00103 -0.00088 0.00109 0.00127 0.00115 0.00091 0.00109 0.00097 0.00099 0.00117 0.00105 -0.00014 -0.00017 -0.00022 -0.00026 -0.00029 -0.00034 -0.00024 -0.00027 -0.00032 0.00018 0.00033 0.00004 0.00019 -0.00018 -0.00009 -0.00004 0.00006 -0.00001 -0.00004 -0.00017 -0.00020 -0.00009 -0.00013 -0.00019 -0.00023 0.00011 0.00007 0.00015 0.00011 -0.00001 0.00004 0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">-0.00003 0.00000 0.00004 0.00007 -0.00011 -0.00006 -0.00008 0.00004 0.00005 0.00004 -0.00005 0.00001 0.00001 0.00005 0.00001 0.00004 -0.00008 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00011 0.00008 0.00015 -0.00001 0.00002 0.00002 0.00010 -0.00011 0.00002 -0.00003 0.00000 -0.00009 0.00005 0.00012 -0.00013 0.00002 0.00004 -0.00003 0.00002 0.00009 -0.00006 0.00002 -0.00003 -0.00006 0.00003 0.00003 -0.00003 0.00001 -0.00004 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00006 -0.00002 0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 0.00003 0.00002 -0.00005 -0.00004 0.00005 -0.00002 0.00000 0.00004 -0.00002 -0.00033 -0.00039 0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00013 0.00002 0.00002 -0.00002 -0.00013 -0.00013 0.00001 -0.00019 -0.00004 0.00015 -0.00005 0.00010 -0.00067 -0.00077 -0.00074 -0.00090 -0.00099 -0.00096 0.00071 0.00062 0.00087 0.00078 0.00086 0.00078 0.00014 0.00017 0.00015 0.00024 0.00027 0.00025 0.00025 0.00028 0.00025 -0.00031 -0.00034 -0.00034 -0.00026 -0.00029 -0.00029 -0.00020 -0.00023 -0.00023 -0.00005 0.00001 0.00003 0.00010 0.00008 -0.00008 -0.00001 -0.00016 -0.00006 -0.00007 -0.00013 -0.00014 -0.00013 -0.00005 0.00003 0.00011 0.00011 0.00025 0.00002 0.00017 0.00007 -0.00007 0.00008 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">0.00011 -0.00003 0.00014 0.00018 0.00003 -0.00012 -0.00017 0.00017 0.00003 -0.00006 0.00000 -0.00004 -0.00001 0.00005 -0.00008 0.00001 -0.00018 0.00006 -0.00001 0.00004 0.00004 -0.00002 0.00004 0.00004 0.00011 -0.00004 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00007 0.00005 -0.00007 -0.00013 -0.00001 0.00000 0.00002 0.00021 0.00004 0.00000 -0.00005 0.00004 -0.00005 0.00003 0.00003 0.00009 0.00008 -0.00008 -0.00017 0.00004 -0.00011 0.00012 0.00010 -0.00001 -0.00008 -0.00002 -0.00011 0.00002 0.00009 -0.00005 0.00023 -0.00006 0.00007 0.00001 -0.00020 -0.00004 0.00000 0.00018 -0.00003 0.00003 -0.00014 0.00007 -0.00006 -0.00001 -0.00007 -0.00010 0.00017 0.00001 -0.00003 0.00002 -0.00005 0.00010 -0.00005 0.00001 0.00018 -0.00019 -0.00010 -0.00004 -0.00006 -0.00004 0.00030 -0.00008 -0.00100 -0.00122 -0.00008 -0.00013 -0.00036 -0.00023 -0.00008 0.00027 0.00020 0.00020 -0.00003 -0.00010 -0.00010 0.00038 0.00037 0.00051 0.00058 0.00057 0.00072 -0.00132 -0.00132 -0.00122 -0.00151 -0.00151 -0.00141 -0.00024 -0.00018 -0.00019 -0.00013 -0.00017 -0.00011 0.00123 0.00144 0.00130 0.00115 0.00136 0.00122 0.00124 0.00145 0.00130 -0.00044 -0.00051 -0.00057 -0.00051 -0.00058 -0.00063 -0.00043 -0.00050 -0.00056 0.00013 0.00035 0.00007 0.00029 -0.00011 -0.00017 -0.00005 -0.00011 -0.00007 -0.00011 -0.00030 -0.00034 -0.00022 -0.00018 -0.00016 -0.00012 0.00022 0.00032 0.00017 0.00028 0.00006 -0.00004 0.00011 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">2.67799 1.86885 2.66508 2.76187 2.80316 2.81620 2.81014 2.88237 2.09131 2.10992 2.91073 2.11687 2.08887 2.91196 2.11751 2.08777 2.68906 2.65867 2.08657 2.08817 2.09016 2.08596 2.08845 2.09061 2.66240 2.67661 2.06751 2.67229 2.67516 2.07540 2.06668 2.09483 2.07911 2.09464 1.92626 2.04370 1.94561 1.96250 1.97517 1.97857 1.89427 1.95725 1.88948 1.89820 1.83978 1.97680 1.93968 1.87044 1.91890 1.89319 1.85986 1.97197 1.94356 1.87993 1.91566 1.89185 1.85613 2.09374 2.12527 2.06393 1.92225 1.96024 1.92424 1.88456 1.89446 1.87618 1.92177 1.95579 1.92730 1.88213 1.89841 1.87669 2.03500 2.13847 2.10970 2.11600 2.06869 2.09849 2.01164 2.17411 2.09744 2.10248 2.09708 2.08362 2.07680 2.12375 2.08264 1.94581 1.83730 1.94602 1.91245 1.90842 1.91254 -3.10997 0.03883 -3.13648 0.00622 -1.07329 3.13764 1.06516 -1.34349 2.83975 0.81445 2.70023 0.60029 -1.42502 2.75757 -1.35527 0.67035 -1.29295 0.87740 2.90302 -1.31812 0.84728 2.87608 2.74122 -1.37657 0.65223 2.83039 -0.33534 -1.35015 1.76731 0.64047 -2.52525 -1.01079 1.09035 -3.10096 3.09079 -1.09125 1.00062 1.06335 -3.11869 -1.02682 -1.01955 1.07524 -3.11628 3.08302 -1.10538 0.98629 1.06257 -3.12583 -1.03416 -0.00960 3.12492 -3.12789 0.00662 -3.12419 0.01796 -0.00633 3.13582 3.13169 -0.00864 -0.00239 3.14046 -3.13872 0.00182 0.00231 -3.14034 -3.14020 0.00115 0.00255 -3.13929 -0.00225 3.13958 3.13809 -0.00326</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000012 0.004878 0.000996</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">-1.260362e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">10 31 12 15 4 5 6 7 16 17 8 18 19 9 20 21 10 11 22 23 24 25 26 27 13 12 28 14 14 29 30 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4171 0.989 1.4102 1.4614 1.4834 1.4903 1.4871 1.5252 1.1067 1.1166 1.5403 1.1202 1.1054 1.5409 1.1206 1.1048 1.4231 1.4069 1.1042 1.105 1.106 1.1039 1.1051 1.1063 1.4088 1.4164 1.0941 1.4141 1.4156 1.0983 1.0936 1.1086 1.1002 1.1085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 12 4 4 5 3 3 3 7 7 16 3 3 3 8 8 18 3 3 3 9 9 20 4 4 10 5 5 5 22 22 23 6 6 6 25 25 26 1 1 7 7 7 12 2 2 11 10 10 14 12 12 13 2 2 2 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">31 15 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 11 11 22 23 24 23 24 24 25 26 27 26 27 27 7 13 13 12 28 28 11 14 14 14 29 29 13 30 30 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">110.3739 117.0955 111.4754 112.4415 113.157 113.3611 108.5335 112.1451 108.2574 108.7617 105.4103 113.2611 111.1305 107.1637 109.9491 108.4814 106.5599 112.9919 111.3509 107.7059 109.7598 108.3997 106.3495 119.9685 121.7681 118.2493 110.14 112.3001 110.2542 107.973 108.544 107.5085 110.1117 112.0582 110.4156 107.8398 108.7693 107.5347 116.5925 122.5287 120.8774 121.242 118.5333 120.2247 115.2582 124.569 120.1728 120.4664 120.1484 119.3852 118.9909 121.6715 119.3376 111.4922 105.2719 111.5026 109.5774 109.3271 109.5848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">31 31 15 15 12 12 12 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 16 16 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 11 11 4 4 10 10 1 1 7 7 7 7 28 28 2 2 11 11 10 10 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">10 10 12 12 15 15 15 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 13 11 14 32 33 34 7 16 17 7 16 17 8 18 19 8 18 19 9 20 21 9 20 21 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 13 1 13 12 28 12 28 14 29 14 29 2 14 2 14 13 30 13 30 12 30 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-178.131 2.2944 -179.7023 0.3637 -61.4744 179.787 61.0341 -76.9921 162.6943 46.6527 154.7134 34.3998 -81.6417 157.9755 -77.6725 38.3787 -74.1137 50.2384 166.2895 -75.4472 48.6211 164.8569 157.1466 -78.7851 37.4508 162.1832 -19.2034 -77.3466 101.2668 36.7062 -144.6804 -57.9844 62.3898 -177.7465 177.0236 -62.6022 57.2614 60.855 -178.7708 -58.9072 -58.3904 61.6358 -178.517 176.6732 -63.3006 56.5466 60.9057 -179.0681 -59.2209 -0.5573 179.0248 -179.2191 0.363 -178.9966 1.0388 -0.3602 179.6752 179.4368 -0.4885 -0.12 179.9547 -179.8227 0.1145 0.1414 -179.9214 -179.9326 0.0474 0.1364 -179.8836 -0.1326 179.8869 179.7932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.1113"
                                 y3="-2.9412"
                                 z3="0.4018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.7421"
                                 y3="1.8244"
                                 z3="-0.4714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.1342"
                                 y3="0.4274"
                                 z3="-0.0443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.4132"
                                 y3="-0.7304"
                                 z3="-0.5719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.9608"
                                 y3="0.5208"
                                 z3="1.4048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.5540"
                                 y3="0.3441"
                                 z3="-0.3850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0636"
                                 y3="-0.6472"
                                 z3="-0.2911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.7038"
                                 y3="1.7192"
                                 z3="1.9705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.7561"
                                 y3="0.3083"
                                 z3="-1.8904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7499"
                                 y3="-1.7580"
                                 z3="0.1815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7206"
                                 y3="0.5561"
                                 z3="-0.5127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0888"
                                 y3="0.6500"
                                 z3="-0.2570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1180"
                                 y3="-1.6639"
                                 z3="0.4370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7873"
                                 y3="-0.4598"
                                 z3="0.2179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1406"
                                 y3="1.8504"
                                 z3="-0.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.4857"
                                 y3="-0.7891"
                                 z3="-1.6639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.8471"
                                 y3="-1.6559"
                                 z3="-0.1733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3066"
                                 y3="-0.3893"
                                 z3="1.9124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.9095"
                                 y3="0.6583"
                                 z3="1.6776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0381"
                                 y3="-0.5261"
                                 z3="0.0759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.0894"
                                 y3="1.2368"
                                 z3="-0.0467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.5054"
                                 y3="2.6303"
                                 z3="1.3957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.7847"
                                 y3="1.5569"
                                 z3="2.0256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.3680"
                                 y3="1.9046"
                                 z3="2.9974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.1747"
                                 y3="1.0859"
                                 z3="-2.3976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.5046"
                                 y3="-0.6645"
                                 z3="-2.3240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.8121"
                                 y3="0.4878"
                                 z3="-2.1228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.1950"
                                 y3="1.4264"
                                 z3="-0.8970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.6739"
                                 y3="-2.5212"
                                 z3="0.8074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.8495"
                                 y3="-0.4565"
                                 z3="0.4371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.7545"
                                 y3="-3.5929"
                                 z3="0.7296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3405"
                                 y3="1.6720"
                                 z3="0.8723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.4973"
                                 y3="2.8605"
                                 z3="-0.4166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.6945"
                                 y3="1.1628"
                                 z3="-0.8378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,14,13,11,4,7,12,10,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:34OONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s7;s2s11;s10;s12s13;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s13;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.513123 0.000000 4.072928 5.090415 0.000000 2.856541 4.878896 1.462431 0.000000 4.157529 5.228457 1.462423 2.402646 0.000000 4.984644 6.468356 1.462480 2.402604 2.402685 0.000000 2.396836 3.649065 2.458862 1.505559 2.887645 3.752136 0.000000 5.666122 5.969235 2.460205 3.758987 1.519285 2.856942 4.286395 0.000000 5.547091 6.821930 2.460250 2.882103 3.758537 1.519327 4.249806 4.243174 0.000000 1.362463 4.150750 3.625602 2.510493 3.746637 4.823205 1.388609 5.217230 5.372746 0.000000 3.665878 2.386787 2.895832 2.492326 3.296659 4.281759 1.388772 4.386981 4.690448 2.416160 0.000000 4.152257 1.360876 4.234208 3.777389 4.379216 5.652535 2.405270 5.392027 6.078455 2.789874 1.395052 0.000000 2.378987 3.658268 4.763023 3.789284 4.727173 6.072836 2.405071 6.086604 6.619019 1.394931 2.789813 2.415910 0.000000 3.654058 2.386367 5.007698 4.282664 4.991469 6.420423 2.777182 6.162128 6.917441 2.416122 2.416005 1.394664 1.394928 0.000000 6.288447 1.426826 6.435774 6.136066 6.444948 7.843083 4.782282 7.178404 8.223644 4.965399 3.670959 2.378103 4.102922 2.708243 0.000000 3.383646 5.111431 2.126859 1.095977 3.370234 2.682833 2.074860 4.580851 2.531858 3.056497 2.828884 4.102125 4.262125 4.680613 6.387134 0.000000 2.412067 5.767331 2.106942 1.097133 2.690976 2.637864 2.163822 4.089146 3.232769 2.623112 3.406056 4.562400 4.011801 4.802224 6.938801 1.761772 0.000000 3.826271 6.006025 2.127298 2.662003 1.097961 2.715130 3.246502 2.146373 4.129042 3.769821 3.992347 5.010587 4.835131 5.368810 7.141531 3.691021 2.483055 0.000000 3.952986 4.394562 2.125593 2.691180 1.094787 3.368445 2.554806 2.104949 4.577800 3.290962 2.732231 3.568270 4.012164 4.128826 5.514655 3.686814 3.108126 1.761955 0.000000 4.812114 7.196909 2.132708 2.711362 2.679020 1.097283 4.119866 3.226645 2.154549 4.945066 4.915570 6.247635 6.270769 6.827199 8.521117 3.100132 2.477707 2.527754 3.708960 0.000000 5.941609 6.869864 2.116115 3.362701 2.674032 1.094538 4.566902 2.494332 2.091036 5.695588 4.880226 6.209566 6.868758 7.087839 8.254081 3.674080 3.662192 3.108159 3.663282 1.767902 0.000000 6.235108 5.627770 2.657848 4.044583 2.178684 3.081747 4.493001 1.095382 4.213596 5.597181 4.283850 5.268745 6.382404 6.240882 6.876849 4.700344 4.611576 3.069932 2.552479 3.748853 2.555664 0.000000 6.168342 6.993260 2.878264 4.195564 2.187580 2.708339 5.003456 1.094405 4.110338 5.912010 5.267096 6.366375 6.909347 7.108167 8.234323 4.939790 4.348740 2.446485 3.032385 2.864338 2.118899 1.784817 0.000000 6.030410 6.176741 3.389502 4.538146 2.148741 3.909269 4.820642 1.096202 5.325935 5.573619 4.866077 5.659347 6.278060 6.316101 7.247235 5.455473 4.796023 2.538301 2.328596 4.151229 3.560298 1.763792 1.752806 0.000000 5.903556 6.266111 2.655990 3.120098 4.031270 2.178232 4.234096 4.438819 1.095418 5.490174 4.359690 5.698825 6.603713 6.691448 7.679381 2.628053 3.771936 4.637447 4.682011 3.076070 2.527089 4.149971 4.489837 5.516073 0.000000 5.068341 6.974813 2.875287 2.729130 4.206210 2.186192 4.106706 4.976549 1.094350 5.057078 4.756363 6.106269 6.343150 6.789047 8.326406 2.127725 2.890621 4.411125 4.949459 2.462376 3.023744 5.068558 4.892044 6.017427 1.782737 0.000000 6.509340 7.847264 3.390422 3.929609 4.535963 2.150213 5.330647 4.766170 1.096068 6.425672 5.762626 7.150520 7.694717 8.007977 9.259827 3.592492 4.145748 4.830080 5.449991 2.541919 2.322388 4.721336 4.405423 5.847854 1.764743 1.754375 0.000000 4.557391 2.612902 2.673999 2.709942 3.281138 3.935545 2.164301 4.087949 4.224711 3.407562 1.086906 2.144499 3.876524 3.394226 4.030857 2.884671 3.767557 4.177020 2.904903 4.762135 4.372075 3.741391 4.939295 4.686576 3.704405 4.482771 5.239714 0.000000 2.628275 4.530366 5.704162 4.670527 5.575939 6.958340 3.395916 6.946470 7.525231 2.162406 3.876573 3.395850 1.086823 2.147030 4.717659 5.139043 4.706374 5.529141 4.869006 7.040345 7.784233 7.328656 7.734884 7.057235 7.582171 7.171253 8.583726 4.963212 0.000000 4.488777 2.693364 6.067758 5.365549 5.970858 7.491904 3.860010 7.073240 7.990452 3.371462 3.423083 2.192301 2.110902 1.084587 2.408195 5.743621 5.853409 6.330766 5.042787 7.896173 8.131879 7.129657 8.053454 7.126516 7.730065 7.858099 9.081195 4.322095 2.404609 0.000000 0.972559 5.894073 5.010621 3.819258 4.975066 5.941841 3.193168 6.458953 6.513776 1.915018 4.331127 4.555868 2.380292 3.769672 6.476133 4.313772 3.366826 4.586110 4.662650 5.727268 6.884186 7.056830 6.986014 6.716802 6.863611 6.003327 7.468289 5.305868 2.199702 4.416060 0.000000 6.276075 2.093714 6.656645 6.400180 6.427690 8.103533 5.002406 7.129547 8.662974 5.013433 4.033254 2.718447 4.032024 2.717580 1.095276 6.814245 7.103140 7.036669 5.407272 8.698669 8.491005 6.932433 8.207449 7.040890 8.216690 8.787557 9.702734 4.513969 4.512726 2.227329 6.371729 0.000000 7.318914 2.038929 7.073569 6.917564 7.106247 8.435443 5.654857 7.671809 8.763813 5.977564 4.425264 3.273019 5.182653 3.788282 1.094998 7.118401 7.791564 7.891673 6.202326 9.195905 8.746693 7.237073 8.732425 7.726674 8.119923 8.949536 9.757343 4.560396 5.812543 3.485819 7.547761 1.760222 0.000000 6.275759 2.093760 6.913870 6.399915 7.052265 8.301388 5.002021 7.932904 8.558667 5.012975 4.033070 2.718449 4.031588 2.717489 1.095277 6.533546 7.153961 7.680366 6.163325 8.941227 8.819763 7.679885 8.958304 8.070807 8.022668 8.530713 9.616771 4.507604 4.512357 2.227449 6.371579 1.819077 1.760251 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8394842 0.3460024 0.2960428</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.94198 -9.90031 -9.89975 -9.89851 -9.89766 -9.89536 -9.89344 -9.88600 -9.86906 -9.86674 -0.98529 -0.98260 -0.84237 -0.77783 -0.70062 -0.68596 -0.68214 -0.65074 -0.63018 -0.59885 -0.56919 -0.55099 -0.52737 -0.49897 -0.48999 -0.47026 -0.44568 -0.42134 -0.41990 -0.41459 -0.40603 -0.38841 -0.38253 -0.37999 -0.36933 -0.36019 -0.34823 -0.33915 -0.32640 -0.32303 -0.31646 -0.31039 -0.30389 -0.29926 -0.29110 -0.28586 -0.27440 -0.26650 -0.24783 -0.21434 -0.16814 -0.15379</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.03140 0.00245 0.04004 0.06220 0.09270 0.09734 0.10093 0.10657 0.11007 0.12376 0.13357 0.14297 0.14457 0.15194 0.15914 0.16234 0.16745 0.17165 0.18086 0.18380 0.18866 0.19459 0.20140 0.20222 0.20569 0.21384 0.21732 0.22908 0.23192 0.23221 0.23767 0.24381 0.25266 0.27198 0.27700 0.28524 0.29414 0.30199 0.30637 0.31476 0.32284 0.32772 0.34029 0.34620 0.34957 0.35995 0.37082 0.38071 0.38313 0.39821 0.40415 0.41583 0.42029 0.43278 0.43906 0.44336 0.45223 0.45799 0.46626 0.47463 0.49819 0.50725 0.51688 0.54097 0.56104 0.56588 0.58185 0.61079 0.63605 0.65723 0.67067 0.68589 0.71387 0.73918 0.75330 0.77950 0.79261 0.79893 0.81039 0.83641 0.87331 0.88844 0.90291 0.91389 0.92387 0.93449 0.95044 0.97325 0.99397 1.01020 1.02833 1.04995 1.05753 1.06590 1.07261 1.07629 1.09473 1.10375 1.11123 1.11816 1.13337 1.15570 1.17096 1.18903 1.20668 1.25926 1.30138 1.31451 1.32743 1.35716 1.37001 1.43259 1.48027 1.57997 1.72537 1.84581 22.33532 22.52925 22.53725 22.55125 22.58890 22.59704 22.65847 22.67113 22.67454 22.72189 22.73378 22.82778 31.56258 41.52944 41.58939</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="188">1.13221 0.85953 0.94405 0.87865 1.18630 1.01663 1.28895 0.39810 0.22807 0.48784 1.13220 0.85948 0.93815 0.88019 1.02444 1.14947 1.30301 0.16278 0.33170 0.45963 1.15940 0.83083 0.83629 0.74735 0.94610 1.11726 0.96087 0.09593 0.27831 0.09243 1.17421 0.81409 0.72784 0.68055 0.87234 0.86979 0.94393 0.08008 0.14010 0.19981 1.17427 0.81420 0.73369 0.59891 0.94859 0.91273 0.80012 0.17115 0.12092 0.04343 1.17426 0.81420 0.73432 0.59030 0.81503 0.95085 0.89590 0.08167 0.19354 0.06905 1.17427 0.81386 0.75041 0.38255 0.91153 0.91324 0.80862 -0.13000 -0.16935 0.18917 1.17420 0.81431 0.72588 0.67968 0.91400 0.89471 0.91971 0.21443 0.17444 0.23841 1.17420 0.81431 0.72586 0.68202 0.92458 0.92883 0.87567 0.24078 0.24518 0.13225 1.17429 0.81386 0.76804 0.31225 0.92093 0.82021 0.85189 0.06510 0.00549 0.16562 1.17426 0.81396 0.74439 0.55638 0.91099 0.93960 0.81111 0.07979 0.22390 0.23816 1.17434 0.81396 0.77337 0.26603 0.93037 0.80689 0.84471 -0.13953 0.00545 0.16689 1.17428 0.81403 0.74183 0.54288 0.90870 0.92360 0.82543 0.04960 0.21023 0.26834 1.17426 0.81406 0.74570 0.52112 0.93707 0.90545 0.82218 0.14798 0.06458 0.25963 1.17428 0.81430 0.74860 0.67641 0.72052 0.98369 0.96291 0.06229 0.23827 0.18136 0.51862 0.24828 0.51804 0.24637 0.52047 0.29224 0.52024 0.24102 0.52093 0.30204 0.52294 0.24501 0.51182 0.25402 0.51818 0.25994 0.51482 0.26904 0.51171 0.25566 0.51804 0.25566 0.51488 0.26810 0.51115 0.19228 0.52030 0.26742 0.52043 0.23220 0.49347 0.15152 0.51718 0.26378 0.51682 0.23466 0.51710 0.26358</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1678 -1.4927 1.1879</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8877</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.7117 -87.3167 -92.2383</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5640 3.0814 -1.7696</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.7105 -2.8945 -7.8161 -2.5640 3.0814 -1.7696</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">85.9883 -44.3926 -3.2184 36.4702 11.5336 3.0179 6.0635 -4.6843 12.4282 -5.2524</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3221.9236 -1015.0386 -631.1431 98.1214 1.5323 -53.5060 -64.7046 -13.4106 -7.6075 -733.9701 -720.3949 -291.9287 -17.1797 22.7836 2.1785</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.226314"
                                 y3="-3.23089"
                                 z3="0.204208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.520569"
                                 y3="1.896833"
                                 z3="-0.251278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.229008"
                                 y3="0.244847"
                                 z3="0.122415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.479679"
                                 y3="-1.010464"
                                 z3="-0.128654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.266511"
                                 y3="0.576696"
                                 z3="1.574847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.574443"
                                 y3="0.239268"
                                 z3="-0.511137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.033775"
                                 y3="-0.836291"
                                 z3="-0.055628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.532126"
                                 y3="2.06851"
                                 z3="1.851309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.522737"
                                 y3="0.457267"
                                 z3="-2.03568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.87325"
                                 y3="-1.973903"
                                 z3="0.106493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.640432"
                                 y3="0.427614"
                                 z3="-0.173152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.048432"
                                 y3="0.574031"
                                 z3="-0.124703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.274563"
                                 y3="-1.837251"
                                 z3="0.155818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.87569"
                                 y3="-0.560677"
                                 z3="0.041995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.968216"
                                 y3="2.09339"
                                 z3="-0.213434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.73797"
                                 y3="-1.378028"
                                 z3="-1.140027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.78126"
                                 y3="-1.827562"
                                 z3="0.569979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.021155"
                                 y3="-0.052092"
                                 z3="2.113397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.278873"
                                 y3="0.312825"
                                 z3="1.995353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.129199"
                                 y3="-0.707102"
                                 z3="-0.282362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.161122"
                                 y3="1.060194"
                                 z3="-0.06118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.758533"
                                 y3="2.688806"
                                 z3="1.365536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.517921"
                                 y3="2.395772"
                                 z3="1.474338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.509551"
                                 y3="2.266243"
                                 z3="2.939301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.029693"
                                 y3="1.417841"
                                 z3="-2.265241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.961027"
                                 y3="-0.343166"
                                 z3="-2.550575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.545005"
                                 y3="0.471927"
                                 z3="-2.458301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.000355"
                                 y3="1.304803"
                                 z3="-0.303384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.911074"
                                 y3="-2.723309"
                                 z3="0.282052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.965196"
                                 y3="-0.475721"
                                 z3="0.084599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.890608"
                                 y3="-3.950066"
                                 z3="0.344048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.397923"
                                 y3="1.762234"
                                 z3="0.753321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.116682"
                                 y3="3.177169"
                                 z3="-0.330914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.472842"
                                 y3="1.557252"
                                 z3="-1.042058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,14,13,11,4,7,12,10,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:34OONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s7;s2s11;s10;s12s13;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s13;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.636012 0.000000 4.256295 5.042538 0.000000 2.819841 4.946656 1.483353 0.000000 4.752951 5.290901 1.490332 2.457661 0.000000 5.196101 6.321726 1.487150 2.469040 2.485130 0.000000 2.416339 3.700323 2.514109 1.525193 3.153776 3.792565 0.000000 6.197224 5.475406 2.531146 3.808934 1.540289 3.164443 4.319505 0.000000 5.716203 6.463589 2.525120 3.156749 3.824692 1.540918 4.271144 4.322742 0.000000 1.417072 4.221879 3.814067 2.553387 4.303455 5.006153 1.423082 5.566154 5.461153 0.000000 3.701156 2.387388 2.890407 2.562211 3.395298 4.232598 1.406876 4.105619 4.560906 2.428928 0.000000 4.231516 1.410227 4.297199 3.867584 4.637587 5.646071 2.460208 5.207648 5.890958 2.815399 1.416421 0.000000 2.477882 3.764257 4.961693 3.854716 5.334993 6.242406 2.463283 6.421365 6.608794 1.408824 2.812156 2.438055 0.000000 3.765043 2.500295 5.168489 4.381857 5.485024 6.523042 2.856917 6.279388 6.803882 2.451761 2.453443 1.414110 1.415610 0.000000 6.521059 1.461420 6.475762 6.270619 6.661091 7.772908 4.907928 6.820427 7.881107 5.120941 3.721636 2.449877 4.295899 2.881480 0.000000 3.016368 5.445158 2.113907 1.106658 3.386863 2.526615 2.146737 4.632213 2.712175 2.954208 3.138788 4.379299 4.241524 4.832297 6.743135 0.000000 2.476585 5.749028 2.166949 1.116551 2.650601 2.942125 2.160638 4.169531 3.878484 2.698640 3.391557 4.573486 4.076926 4.854992 7.003148 1.768636 0.000000 4.929078 6.332512 2.163256 2.884686 1.120223 2.697998 3.827824 2.191984 4.210210 4.784079 4.343460 5.576901 5.921448 6.270737 7.672584 3.740245 2.659280 0.000000 4.246376 4.689584 2.101256 2.510543 1.105388 3.399639 2.692590 2.161902 4.615736 3.664499 2.898159 3.953963 4.542426 4.673222 5.964989 3.591708 2.620180 1.783997 0.000000 5.057346 7.141489 2.163510 2.671256 2.926938 1.120583 4.171145 3.848014 2.190359 5.174987 4.903967 6.311044 6.517470 7.013923 8.568292 2.627491 2.737651 2.719643 3.788482 0.000000 6.142754 6.736550 2.105128 3.388556 2.549491 1.104796 4.603678 2.707017 2.160951 5.880371 4.844339 6.228880 7.061184 7.221813 8.196146 3.602846 3.794896 2.695457 3.618736 1.781368 0.000000 6.350677 4.642416 2.782019 3.999370 2.182398 3.580456 4.202188 1.104168 4.434011 5.500211 3.638074 4.602832 6.181786 5.812652 5.970203 4.776757 4.585958 3.109025 2.504402 4.457332 3.234243 0.000000 6.876908 6.300005 2.848767 4.280942 2.210241 2.931862 5.039998 1.104989 4.009745 6.344088 4.886694 6.071240 7.294509 7.188217 7.679991 4.923891 4.655149 2.578219 3.102171 3.617662 2.134313 1.786940 0.000000 6.721917 5.968113 3.478447 4.605409 2.185262 4.141032 5.006379 1.106045 5.389747 6.119394 4.794822 5.746904 6.890152 6.736964 7.206323 5.524216 4.785743 2.513670 2.494283 4.673665 3.631133 1.794248 1.783173 0.000000 6.189544 5.923756 2.778113 3.586671 4.004528 2.182354 4.398674 4.197252 1.103854 5.688762 4.339032 5.575057 6.677745 6.641643 7.323729 3.278954 4.486613 4.618792 4.736992 3.107427 2.503183 4.051387 3.896045 5.298829 0.000000 5.107536 6.352343 2.833106 2.916399 4.283411 2.207899 3.928966 5.037532 1.105137 4.941760 4.383692 5.640991 6.080153 6.390305 7.708012 2.134585 3.651457 4.673433 4.891363 2.577182 3.099474 5.096545 4.900188 6.095211 1.785295 0.000000 6.600401 7.538146 3.474983 4.125647 4.633443 2.188051 5.333807 5.017319 1.106280 6.474391 5.666800 6.994963 7.659793 7.898384 8.952290 3.611043 4.700683 4.847384 5.525212 2.509525 2.497922 5.225007 4.496858 6.041254 1.796718 1.783782 0.000000 4.569633 2.590034 2.504337 2.753070 3.032054 3.735322 2.155651 3.411131 4.015762 3.417762 1.094088 2.182540 3.906229 3.445423 4.047161 3.304068 3.707573 4.099662 2.811196 4.592990 4.174983 2.791406 4.089472 4.211346 3.610893 4.065864 5.098156 0.000000 2.733429 4.667189 5.937666 4.730881 6.274452 7.174116 3.457415 7.419739 7.542007 2.178338 3.910415 3.432500 1.098262 2.176203 4.956172 5.044373 4.785736 6.758740 5.450612 7.345005 8.027993 7.229810 8.304127 7.831972 7.676623 6.940492 8.562254 5.004482 0.000000 4.645913 2.797994 6.236090 5.475226 6.493274 7.596859 3.950411 7.197887 7.838060 3.435864 3.454925 2.195398 2.171883 1.093644 2.586341 5.902540 5.923245 7.287289 5.636759 8.106012 8.271477 6.664541 8.134734 7.588811 7.618123 7.411767 8.932407 4.364217 2.490344 0.000000 0.988966 6.098968 5.232439 3.805649 5.654542 6.182114 3.254151 7.085916 6.675724 1.990466 4.415220 4.693372 2.532735 3.939510 6.804837 3.965763 3.419787 5.798852 5.060207 6.008965 7.126492 7.220526 7.809120 7.545788 7.140838 6.018609 7.546726 5.369044 2.364542 4.646664 0.000000 6.529558 2.133493 6.827643 6.558349 6.818730 8.214432 5.143201 7.023173 8.498136 5.176912 4.093690 2.775402 4.221606 2.866896 1.108570 7.148090 7.148605 7.757854 5.989110 8.937676 8.626327 6.255820 7.973821 7.262626 8.024948 8.336821 9.589336 4.546506 4.748990 2.375475 6.715588 0.000000 7.515620 2.047725 7.005127 6.992599 7.151191 8.235117 5.731821 7.085045 8.286423 6.102845 4.435003 3.331142 5.364207 3.956086 1.100191 7.461999 7.787468 8.206796 6.536666 9.115068 8.548472 6.134704 7.883951 7.445204 7.609700 8.210580 9.320350 4.522887 6.053500 3.679565 7.852426 1.804634 0.000000 6.520160 2.133545 6.927712 6.546754 7.295791 8.171765 5.138813 7.596218 8.131822 5.171584 4.088819 2.772369 4.217818 2.865604 1.108471 6.870200 7.291736 8.288961 6.622438 8.927460 8.703707 6.775467 8.419481 8.068934 7.602870 7.819822 9.192673 4.540799 4.745059 2.379083 6.714480 1.808595 1.804635 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7300843 0.3567468 0.2852056</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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7579 LenP2D= 24815.</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= 188 RedAO= T EigKep= 4.69D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34.</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">-672.623464976751</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.727401126079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103936149327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.919866650058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192465523979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.922516824596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002650174538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.929976531611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007459707014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930573927054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000597395443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930599744571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025817518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930602716779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002972208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930474231417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000128485362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930474427558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930474423514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930474518856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930474523296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930474523506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930474523518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.930474523516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-672.930474524</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">6.707316342932e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.627278390389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.254633586614e+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=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   498073600 MDV=   340122434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   340122434 LenY=   340086649</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=  17766 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">8.52884591e-01 -5.87285962e-01 4.67358471e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032183797 -0.022100566 -0.000217696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006769023 0.035555100 -0.012188746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001692341 0.007315563 -0.002092454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008484402 -0.003874903 -0.006155039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001643596 0.014314015 0.007330061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002229189 0.012701853 -0.015717346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024497882 0.001646996 -0.001048586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004099744 0.004634867 0.011960558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009003510 -0.005004075 -0.009103954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025130143 0.009611844 0.001866116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006744522 0.010822281 -0.005948895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005256014 -0.014313712 0.005232044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005588841 0.002360307 -0.000066238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009467354 -0.018383321 0.007679074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012176204 0.014268979 -0.001757405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007593096 0.002461239 -0.006073623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000453386 -0.012667906 0.003905290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003967071 -0.013019233 0.006513269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007619122 -0.003245931 -0.005163843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006539178 -0.012128900 0.007129122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001421176 0.004328778 0.007561461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001197946 0.003479024 -0.004932933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006533719 0.000981837 -0.000707614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001855826 0.001412944 0.006693402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004719991 0.003860681 -0.000571288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474394 -0.004717513 -0.004103423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006844509 0.000767625 -0.002090565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005461878 0.002382223 0.000429030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003684430 -0.006857430 0.002836574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005029241 0.004354388 -0.000177081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005606778 -0.012610952 0.005164011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003449499 -0.005874363 0.006916603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154248 0.005795085 -0.002169084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005088410 -0.008256822 -0.000930803</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035555100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009216225</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">-672.952534639975</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952545797883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011157909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952545731762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000066121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952545840227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952545844820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952545845983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952545846025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952545846045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-672.952545846</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">6.695538794096e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.583465499573e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.233550324088e+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=161326707.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126906 IEndB=      126906 NGot=   498073600 MDV=   340122434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   340122434 LenY=   340086649</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=  17766 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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.695538794096D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2645.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 17:05:27 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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.420312 -0.241049 -0.064757 -0.502731 -0.318010 -0.319128 0.355703 -0.749768 -0.743664 0.102314 -0.492527 0.357510 -0.458930 -0.392031 -0.562629 0.233101 0.235589 0.187283 0.238740 0.177031 0.232052 0.234156 0.221881 0.216139 0.232622 0.226294 0.217022 0.296569 0.212281 0.247363 0.355006 0.219047 0.248517 0.219316</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13230 0.85945 0.94667 0.90152 1.15969 0.97727 1.31667 0.39755 0.22280 0.53108 1.13234 0.85936 0.94535 0.90293 1.02959 1.08155 1.31657 0.20826 0.31102 0.48167 1.15941 0.83089 0.82836 0.76992 0.97842 1.06797 0.95867 0.16004 0.25861 0.11807 1.17428 0.81414 0.72777 0.68138 0.85806 0.84327 0.94907 0.08442 0.10719 0.21954 1.17435 0.81425 0.73304 0.62142 0.94728 0.88647 0.78849 0.18576 0.09949 0.07370 1.17435 0.81425 0.73363 0.61395 0.81016 0.93844 0.87411 0.10569 0.17594 0.06903 1.17437 0.81391 0.75382 0.40062 0.90118 0.90925 0.78234 -0.12426 -0.16863 0.22783 1.17426 0.81434 0.72675 0.67883 0.92082 0.86773 0.91602 0.23235 0.13354 0.21929 1.17426 0.81434 0.72710 0.67780 0.91751 0.92280 0.86352 0.21186 0.23992 0.12612 1.17441 0.81391 0.76522 0.37557 0.92050 0.78372 0.83623 0.03233 0.00803 0.20474 1.17432 0.81395 0.74596 0.58452 0.91230 0.94364 0.77823 0.08350 0.21957 0.23414 1.17444 0.81400 0.77146 0.31821 0.93347 0.77930 0.82369 -0.12370 -0.02735 0.20697 1.17432 0.81411 0.74174 0.54193 0.90168 0.92126 0.81205 0.03267 0.16002 0.28109 1.17431 0.81415 0.74483 0.53103 0.93197 0.89594 0.80946 0.14560 0.02634 0.28130 1.17435 0.81432 0.74778 0.68435 0.70585 0.96825 0.96131 0.06199 0.23107 0.18857 0.51277 0.26114 0.50913 0.25979 0.51257 0.30152 0.51631 0.25438 0.51293 0.30333 0.51808 0.28165 0.50915 0.26027 0.51274 0.28187 0.50959 0.28245 0.50902 0.26264 0.51255 0.27659 0.50960 0.28585 0.50601 0.19948 0.51392 0.27491 0.51575 0.24540 0.48563 0.16181 0.51197 0.27247 0.51333 0.24437 0.51188 0.27174</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.445006 -0.268633 -0.130337 -0.459129 -0.324250 -0.309555 0.329571 -0.683926 -0.675246 0.085346 -0.490134 0.329496 -0.380875 -0.354906 -0.537831 0.226083 0.231079 0.185914 0.229314 0.183745 0.200267 0.230580 0.205383 0.207958 0.228342 0.210862 0.204550 0.294512 0.211176 0.238853 0.352563 0.215563 0.242301 0.216373</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.71775242e-01 -5.14573825e-01 2.59996150e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9617 -1.3079 0.6608</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4486</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.6743 -84.8913 -93.5882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7720 0.5062 -0.5582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0437 -1.1734 -9.8703 -2.7720 0.5062 -0.5582</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">84.9295 -38.4946 -9.6369 45.8258 15.6968 -5.7963 2.6363 2.6970 2.1378 -5.1510</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3172.5775 -1199.1085 -611.0781 121.1174 9.2294 -38.8467 -77.7497 -2.6692 -32.9375 -731.3722 -698.7827 -344.9538 -24.1104 11.0460 19.2042</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">-672.9525458</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.285E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.442E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.2106892,-0.8723948,-7.3382944,-2.0608952,0.376316,-0.4149874</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7717752 -0.5145738 0.2599962</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.22631405"
                        y3="-3.23089043"
                        z3="0.20420787">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012438 -0.000036663 0.000011652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026631 0.000027954 -0.000010256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000048846 -0.000004773 -0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038660 -0.000002494 0.000014594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017705 -0.000030381 -0.000029114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000051197 -0.000016813 0.000050003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000084330 -0.000047948 0.000006542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015373 -0.000007940 -0.000020573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003732 0.000029354 0.000007573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000079265 0.000064149 -0.000027413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026300 0.000044826 0.000007062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000037857 -0.000054198 0.000009205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000034899 -0.000027634 0.000007285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004920 0.000033898 -0.000012752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000082545 -0.000039909 0.000009955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004113 -0.000004715 -0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000750 0.000008301 -0.000004690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002242 0.000012390 -0.000004625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006909 0.000011648 0.000010660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000553 0.000013397 -0.000009813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006719 0.000000918 -0.000005586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000050 -0.000004144 0.000000778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009223 0.000012733 0.000020878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002046 0.000003527 0.000010493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000147 -0.000000592 0.000005986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010424 0.000000239 -0.000012230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002723 -0.000001405 -0.000012838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005839 -0.000014126 -0.000003855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003108 0.000004901 0.000000376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000111 -0.000022640 0.000005966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004660 0.000009617 -0.000015565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000018601 0.000013065 -0.000004083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005666 0.000009417 -0.000003007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000017318 0.000016043 -0.000001561</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.52056939"
                        y3="1.89683334"
                        z3="-0.25127841"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.22900778"
                        y3="0.24484675"
                        z3="0.12241518"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.47967923"
                        y3="-1.01046441"
                        z3="-0.12865364"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.26651129"
                        y3="0.57669648"
                        z3="1.57484698"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.57444291"
                        y3="0.23926764"
                        z3="-0.51113693"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03377522"
                        y3="-0.83629087"
                        z3="-0.05562846"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.53212592"
                        y3="2.0685102"
                        z3="1.85130871"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.52273651"
                        y3="0.4572666"
                        z3="-2.03568006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8732502"
                        y3="-1.97390288"
                        z3="0.10649265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.64043239"
                        y3="0.42761445"
                        z3="-0.17315228"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04843166"
                        y3="0.57403148"
                        z3="-0.12470288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27456343"
                        y3="-1.83725112"
                        z3="0.15581758"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.87568989"
                        y3="-0.56067688"
                        z3="0.04199541"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.96821608"
                        y3="2.09338979"
                        z3="-0.21343424"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.73796994"
                        y3="-1.37802826"
                        z3="-1.14002667"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.78126005"
                        y3="-1.82756209"
                        z3="0.56997882"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.02115503"
                        y3="-0.05209243"
                        z3="2.1133967"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.27887296"
                        y3="0.31282524"
                        z3="1.99535342"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.12919887"
                        y3="-0.70710152"
                        z3="-0.28236193"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.16112207"
                        y3="1.06019369"
                        z3="-0.06117998"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.758533"
                        y3="2.6888058"
                        z3="1.3655358"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.51792146"
                        y3="2.39577238"
                        z3="1.47433786"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.50955129"
                        y3="2.26624299"
                        z3="2.93930106"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.02969291"
                        y3="1.41784071"
                        z3="-2.26524068"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.9610268"
                        y3="-0.34316649"
                        z3="-2.55057549"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.54500469"
                        y3="0.47192748"
                        z3="-2.45830116"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.00035496"
                        y3="1.30480321"
                        z3="-0.3033836"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.91107442"
                        y3="-2.72330912"
                        z3="0.28205209"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.96519644"
                        y3="-0.47572056"
                        z3="0.08459919"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.89060792"
                        y3="-3.9500657"
                        z3="0.34404756"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.39792272"
                        y3="1.76223358"
                        z3="0.7533211"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.11668204"
                        y3="3.17716886"
                        z3="-0.33091384"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.4728418"
                        y3="1.55725208"
                        z3="-1.04205769"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,14,13,11,4,7,12,10,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:34OONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s7;s2s11;s10;s12s13;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s13;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226890</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.22631"
                        y3="-3.23089"
                        z3="0.20421"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.52057"
                        y3="1.89683"
                        z3="-0.25128"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.22901"
                        y3="0.24485"
                        z3="0.12242"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.47968"
                        y3="-1.01046"
                        z3="-0.12865"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.26651"
                        y3="0.5767"
                        z3="1.57485"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.57444"
                        y3="0.23927"
                        z3="-0.51114"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03378"
                        y3="-0.83629"
                        z3="-0.05563"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.53213"
                        y3="2.06851"
                        z3="1.85131"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.52274"
                        y3="0.45727"
                        z3="-2.03568"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.87325"
                        y3="-1.9739"
                        z3="0.10649"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.64043"
                        y3="0.42761"
                        z3="-0.17315"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04843"
                        y3="0.57403"
                        z3="-0.1247"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27456"
                        y3="-1.83725"
                        z3="0.15582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.87569"
                        y3="-0.56068"
                        z3="0.0420"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.96822"
                        y3="2.09339"
                        z3="-0.21343"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.73797"
                        y3="-1.37803"
                        z3="-1.14003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.78126"
                        y3="-1.82756"
                        z3="0.56998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.02115"
                        y3="-0.05209"
                        z3="2.1134"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.27887"
                        y3="0.31283"
                        z3="1.99535"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.1292"
                        y3="-0.7071"
                        z3="-0.28236"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.16112"
                        y3="1.06019"
                        z3="-0.06118"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.75853"
                        y3="2.68881"
                        z3="1.36554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.51792"
                        y3="2.39577"
                        z3="1.47434"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.50955"
                        y3="2.26624"
                        z3="2.9393"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.02969"
                        y3="1.41784"
                        z3="-2.26524"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.96103"
                        y3="-0.34317"
                        z3="-2.55058"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5450"
                        y3="0.47193"
                        z3="-2.4583"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.00036"
                        y3="1.3048"
                        z3="-0.30338"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.91107"
                        y3="-2.72331"
                        z3="0.28205"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9652"
                        y3="-0.47572"
                        z3="0.0846"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.89061"
                        y3="-3.95007"
                        z3="0.34405"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.39792"
                        y3="1.76223"
                        z3="0.75332"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.11668"
                        y3="3.17717"
                        z3="-0.33091"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.47284"
                        y3="1.55725"
                        z3="-1.04206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C12H19NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,14,13,11,4,7,12,10,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:34OONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s7;s2s11;s10;s12s13;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s13;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16934.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=000226890-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226890</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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">0.000188 0.000058 0.049270 0.017179</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.694324e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1007.4087792352</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.226314"
                                 y3="-3.23089"
                                 z3="0.204208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.520569"
                                 y3="1.896833"
                                 z3="-0.251278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.229008"
                                 y3="0.244847"
                                 z3="0.122415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.479679"
                                 y3="-1.010464"
                                 z3="-0.128654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.266511"
                                 y3="0.576696"
                                 z3="1.574847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.574443"
                                 y3="0.239268"
                                 z3="-0.511137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.033775"
                                 y3="-0.836291"
                                 z3="-0.055628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.532126"
                                 y3="2.06851"
                                 z3="1.851309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.522737"
                                 y3="0.457267"
                                 z3="-2.03568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.87325"
                                 y3="-1.973903"
                                 z3="0.106493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.640432"
                                 y3="0.427614"
                                 z3="-0.173152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.048432"
                                 y3="0.574031"
                                 z3="-0.124703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.274563"
                                 y3="-1.837251"
                                 z3="0.155818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.87569"
                                 y3="-0.560677"
                                 z3="0.041995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.968216"
                                 y3="2.09339"
                                 z3="-0.213434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.73797"
                                 y3="-1.378028"
                                 z3="-1.140027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.78126"
                                 y3="-1.827562"
                                 z3="0.569979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.021155"
                                 y3="-0.052092"
                                 z3="2.113397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.278873"
                                 y3="0.312825"
                                 z3="1.995353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.129199"
                                 y3="-0.707102"
                                 z3="-0.282362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.161122"
                                 y3="1.060194"
                                 z3="-0.06118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.758533"
                                 y3="2.688806"
                                 z3="1.365536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.517921"
                                 y3="2.395772"
                                 z3="1.474338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.509551"
                                 y3="2.266243"
                                 z3="2.939301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.029693"
                                 y3="1.417841"
                                 z3="-2.265241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.961027"
                                 y3="-0.343166"
                                 z3="-2.550575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.545005"
                                 y3="0.471927"
                                 z3="-2.458301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.000355"
                                 y3="1.304803"
                                 z3="-0.303384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.911074"
                                 y3="-2.723309"
                                 z3="0.282052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.965196"
                                 y3="-0.475721"
                                 z3="0.084599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.890608"
                                 y3="-3.950066"
                                 z3="0.344048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.397923"
                                 y3="1.762234"
                                 z3="0.753321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.116682"
                                 y3="3.177169"
                                 z3="-0.330914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.472842"
                                 y3="1.557252"
                                 z3="-1.042058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,14,13,11,4,7,12,10,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:34OONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s7;s2s11;s10;s12s13;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s13;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.636011 0.000000 4.256295 5.042538 0.000000 2.819841 4.946655 1.483353 0.000000 4.752951 5.290901 1.490332 2.457661 0.000000 5.196101 6.321726 1.487150 2.469040 2.485130 0.000000 2.416338 3.700323 2.514109 1.525192 3.153775 3.792565 0.000000 6.197223 5.475406 2.531146 3.808934 1.540289 3.164443 4.319505 0.000000 5.716204 6.463589 2.525120 3.156750 3.824692 1.540918 4.271145 4.322742 0.000000 1.417071 4.221878 3.814067 2.553387 4.303454 5.006153 1.423082 5.566154 5.461153 0.000000 3.701155 2.387388 2.890406 2.562210 3.395297 4.232597 1.406876 4.105619 4.560906 2.428928 0.000000 4.231515 1.410227 4.297199 3.867584 4.637587 5.646071 2.460208 5.207648 5.890958 2.815399 1.416421 0.000000 2.477881 3.764257 4.961693 3.854716 5.334992 6.242406 2.463283 6.421364 6.608794 1.408824 2.812156 2.438054 0.000000 3.765042 2.500295 5.168489 4.381857 5.485024 6.523042 2.856917 6.279388 6.803882 2.451761 2.453444 1.414110 1.415610 0.000000 6.521059 1.461420 6.475762 6.270619 6.661091 7.772908 4.907928 6.820427 7.881108 5.120941 3.721637 2.449877 4.295899 2.881480 0.000000 3.016368 5.445158 2.113907 1.106658 3.386863 2.526615 2.146737 4.632213 2.712175 2.954209 3.138787 4.379299 4.241523 4.832297 6.743135 0.000000 2.476585 5.749027 2.166950 1.116552 2.650601 2.942126 2.160637 4.169530 3.878485 2.698640 3.391556 4.573486 4.076926 4.854992 7.003147 1.768637 0.000000 4.929078 6.332511 2.163257 2.884687 1.120222 2.697999 3.827824 2.191984 4.210210 4.784079 4.343460 5.576902 5.921447 6.270737 7.672584 3.740246 2.659280 0.000000 4.246375 4.689583 2.101255 2.510542 1.105388 3.399639 2.692589 2.161902 4.615736 3.664499 2.898158 3.953963 4.542425 4.673222 5.964989 3.591707 2.620179 1.783997 0.000000 5.057346 7.141489 2.163510 2.671256 2.926939 1.120584 4.171145 3.848015 2.190360 5.174987 4.903966 6.311045 6.517469 7.013923 8.568292 2.627491 2.737651 2.719644 3.788482 0.000000 6.142754 6.736549 2.105128 3.388556 2.549491 1.104795 4.603678 2.707017 2.160950 5.880371 4.844339 6.228880 7.061184 7.221814 8.196146 3.602847 3.794897 2.695457 3.618736 1.781369 0.000000 6.350677 4.642416 2.782019 3.999370 2.182398 3.580456 4.202188 1.104169 4.434011 5.500211 3.638074 4.602833 6.181786 5.812652 5.970203 4.776757 4.585958 3.109024 2.504402 4.457333 3.234243 0.000000 6.876907 6.300004 2.848767 4.280941 2.210241 2.931862 5.039997 1.104988 4.009745 6.344087 4.886693 6.071240 7.294508 7.188217 7.679991 4.923890 4.655148 2.578219 3.102170 3.617663 2.134313 1.786940 0.000000 6.721917 5.968112 3.478447 4.605409 2.185263 4.141032 5.006378 1.106045 5.389747 6.119394 4.794821 5.746904 6.890151 6.736964 7.206322 5.524216 4.785743 2.513669 2.494283 4.673666 3.631133 1.794247 1.783173 0.000000 6.189544 5.923756 2.778113 3.586672 4.004528 2.182354 4.398674 4.197252 1.103854 5.688762 4.339033 5.575058 6.677745 6.641643 7.323729 3.278954 4.486613 4.618793 4.736992 3.107427 2.503184 4.051388 3.896045 5.298829 0.000000 5.107536 6.352343 2.833105 2.916398 4.283410 2.207899 3.928966 5.037531 1.105137 4.941760 4.383691 5.640991 6.080153 6.390305 7.708012 2.134585 3.651457 4.673433 4.891363 2.577182 3.099473 5.096545 4.900187 6.095210 1.785294 0.000000 6.600401 7.538146 3.474982 4.125647 4.633443 2.188051 5.333807 5.017320 1.106280 6.474391 5.666800 6.994964 7.659793 7.898384 8.952290 3.611042 4.700682 4.847385 5.525212 2.509525 2.497922 5.225008 4.496858 6.041254 1.796718 1.783782 0.000000 4.569632 2.590033 2.504337 2.753069 3.032055 3.735322 2.155651 3.411131 4.015762 3.417762 1.094088 2.182540 3.906229 3.445423 4.047162 3.304067 3.707573 4.099662 2.811196 4.592990 4.174982 2.791406 4.089472 4.211346 3.610893 4.065864 5.098156 0.000000 2.733429 4.667188 5.937666 4.730880 6.274451 7.174116 3.457414 7.419739 7.542007 2.178338 3.910414 3.432499 1.098262 2.176202 4.956172 5.044373 4.785735 6.758740 5.450612 7.345005 8.027992 7.229810 8.304126 7.831971 7.676623 6.940492 8.562253 5.004482 0.000000 4.645912 2.797994 6.236089 5.475225 6.493273 7.596859 3.950411 7.197886 7.838060 3.435864 3.454925 2.195398 2.171883 1.093643 2.586342 5.902539 5.923244 7.287289 5.636758 8.106012 8.271477 6.664541 8.134733 7.588810 7.618123 7.411766 8.932407 4.364217 2.490344 0.000000 0.988967 6.098968 5.232439 3.805649 5.654542 6.182115 3.254151 7.085916 6.675725 1.990466 4.415220 4.693372 2.532736 3.939511 6.804838 3.965764 3.419788 5.798852 5.060207 6.008966 7.126492 7.220527 7.809119 7.545788 7.140839 6.018610 7.546726 5.369044 2.364542 4.646663 0.000000 6.529558 2.133493 6.827644 6.558349 6.818731 8.214432 5.143201 7.023173 8.498136 5.176913 4.093690 2.775403 4.221606 2.866896 1.108570 7.148090 7.148605 7.757854 5.989110 8.937677 8.626327 6.255821 7.973821 7.262626 8.024949 8.336821 9.589336 4.546506 4.748990 2.375476 6.715589 0.000000 7.515620 2.047725 7.005127 6.992599 7.151191 8.235117 5.731821 7.085046 8.286424 6.102845 4.435003 3.331142 5.364207 3.956086 1.100191 7.461999 7.787468 8.206796 6.536666 9.115068 8.548472 6.134704 7.883951 7.445204 7.609700 8.210580 9.320350 4.522887 6.053500 3.679566 7.852427 1.804634 0.000000 6.520160 2.133546 6.927712 6.546753 7.295791 8.171766 5.138814 7.596218 8.131822 5.171585 4.088820 2.772369 4.217818 2.865604 1.108472 6.870200 7.291736 8.288961 6.622438 8.927460 8.703707 6.775467 8.419481 8.068934 7.602871 7.819822 9.192673 4.540800 4.745059 2.379084 6.714480 1.808595 1.804635 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.394904"
                                 y3="3.193706"
                                 z3="-0.41898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.578255"
                                 y3="-1.930422"
                                 z3="0.44178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.135331"
                                 y3="-0.209578"
                                 z3="-0.056201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.358033"
                                 y3="1.045004"
                                 z3="0.092678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.184615"
                                 y3="-0.655497"
                                 z3="-1.477403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.478331"
                                 y3="-0.123832"
                                 z3="0.576739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.151028"
                                 y3="0.832332"
                                 z3="0.031714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.483552"
                                 y3="-2.15843"
                                 z3="-1.633358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.426608"
                                 y3="-0.220422"
                                 z3="2.113757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.014589"
                                 y3="1.934629"
                                 z3="-0.22199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.730356"
                                 y3="-0.431172"
                                 z3="0.249058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.134671"
                                 y3="-0.611903"
                                 z3="0.21052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.412429"
                                 y3="1.763706"
                                 z3="-0.262173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.98594"
                                 y3="0.487403"
                                 z3="-0.047498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.021148"
                                 y3="-2.161144"
                                 z3="0.417766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.605077"
                                 y3="1.49778"
                                 z3="1.071788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.643921"
                                 y3="1.810107"
                                 z3="-0.66862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.927058"
                                 y3="-0.055309"
                                 z3="-2.06345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.192783"
                                 y3="-0.447835"
                                 z3="-1.919024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.013041"
                                 y3="0.8132"
                                 z3="0.273812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.084174"
                                 y3="-0.964988"
                                 z3="0.19466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.722144"
                                 y3="-2.754787"
                                 z3="-1.100624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.475059"
                                 y3="-2.432783"
                                 z3="-1.230067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.468705"
                                 y3="-2.442899"
                                 z3="-2.702091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.953903"
                                 y3="-1.17019"
                                 z3="2.418689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.845971"
                                 y3="0.606047"
                                 z3="2.56224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.447622"
                                 y3="-0.1788"
                                 z3="2.537612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.071011"
                                 y3="-1.280857"
                                 z3="0.449883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.067704"
                                 y3="2.622642"
                                 z3="-0.459716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.073196"
                                 y3="0.375389"
                                 z3="-0.084682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.074275"
                                 y3="3.884637"
                                 z3="-0.616783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.454937"
                                 y3="-1.917806"
                                 z3="-0.572961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.146322"
                                 y3="-3.235074"
                                 z3="0.621302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.539937"
                                 y3="-1.571742"
                                 z3="1.20018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H19NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,14,13,11,4,7,12,10,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:34OONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s7;s2s11;s10;s12s13;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s13;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7300844 0.3567468 0.2852056</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41413 LenC2= 7579 LenP2D= 24815.</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= 188 RedAO= T EigKep= 4.69D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34.</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">-672.666769822339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.759102858948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092333036608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.940855669533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181752810586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.944438755468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003583085935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.951656003453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007217247985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952292147574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000636144120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952321019427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028871853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952324782802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003763375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952556032948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231250146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952556205216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952556269411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952556323801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952556328928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952556329345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952556329362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-672.952556329369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-672.952556329</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">6.695537670480e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.583465350515e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.233550247902e+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=161327023.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127222 IEndB=      127222 NGot=   402653184 MDV=   244701702</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   244701702 LenY=   244665917</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=  17766 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652652 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=161209737.</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= 17766 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 2.67D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 8.93D+01 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 5.28D-01 6.36D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 2.07D-04 1.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 1.54D-08 1.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 6.14D-13 1.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 5.13D-16 2.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 465 with 105 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 146.89 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">179.117 -7.345 158.231 -2.875 -5.981 103.320</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">291.181 -18.060 298.721 -5.536 -23.956 157.501</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">PT1814S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 17:13:23 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.78590 -18.78119 -13.97730 -9.95468 -9.95122 -9.94419 -9.91126 -9.90947 -9.90689 -9.90563 -9.90561 -9.90227 -9.88858 -9.87436 -9.87373 -0.96098 -0.95607 -0.82694 -0.76806 -0.69359 -0.67714 -0.67592 -0.64649 -0.62223 -0.59609 -0.55965 -0.54936 -0.52204 -0.49529 -0.48317 -0.45935 -0.43504 -0.41828 -0.40885 -0.40433 -0.39311 -0.38433 -0.37727 -0.37383 -0.37156 -0.35518 -0.33934 -0.33723 -0.32957 -0.32305 -0.31277 -0.30741 -0.30508 -0.30085 -0.29096 -0.28803 -0.27772 -0.27092 -0.24381 -0.21304 -0.16971 -0.15280</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.03114 -0.00838 0.03364 0.05310 0.08784 0.09391 0.09599 0.09799 0.10619 0.11638 0.12349 0.13109 0.13700 0.14099 0.15309 0.15495 0.16069 0.16904 0.17320 0.17524 0.17888 0.18264 0.18720 0.19409 0.19709 0.20036 0.20264 0.21398 0.22360 0.23188 0.23729 0.24313 0.24735 0.26216 0.26590 0.28087 0.28797 0.29421 0.30282 0.30606 0.31035 0.31209 0.31898 0.33182 0.35662 0.35934 0.36442 0.36978 0.37086 0.37901 0.39608 0.40175 0.41066 0.41545 0.42143 0.42574 0.43947 0.44731 0.45073 0.46407 0.47229 0.48721 0.49874 0.51491 0.53203 0.54565 0.56122 0.58952 0.59644 0.62952 0.66525 0.67221 0.70630 0.72640 0.73736 0.74415 0.77639 0.79366 0.80650 0.82596 0.86301 0.87527 0.88974 0.89851 0.91343 0.93159 0.94839 0.96733 0.98024 1.01048 1.01956 1.03007 1.04779 1.05096 1.06360 1.06891 1.08083 1.09244 1.10637 1.11119 1.12428 1.13311 1.15039 1.16394 1.19231 1.20833 1.27781 1.29148 1.32555 1.34218 1.39092 1.44035 1.47664 1.54038 1.71007 1.81241 22.30780 22.51949 22.52330 22.54377 22.56752 22.58988 22.63813 22.65342 22.66037 22.70612 22.72191 22.80079 31.55914 41.52145 41.57426</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.445010 -0.268646 -0.130403 -0.459213 -0.324152 -0.309677 0.329538 -0.683866 -0.675176 0.085324 -0.490083 0.329538 -0.380872 -0.354900 -0.537881 0.226093 0.231114 0.185918 0.229314 0.183744 0.200304 0.230569 0.205360 0.207938 0.228343 0.210847 0.204544 0.294533 0.211184 0.238843 0.352565 0.215575 0.242308 0.216384</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.092445 -0.268646 -0.130403 -0.002007 0.091079 0.074371 0.329538 -0.039999 -0.031442 0.085324 -0.195550 0.329538 -0.169688 -0.116057 0.136387</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.81975400e-01 4.75154724e-01 -3.01335818e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79116567e+02 -7.34473884e+00 1.58230828e+02 -2.87509466e+00 -5.98125478e+00 1.03319509e+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">-8.8169 -0.0009 -0.0007 -0.0001 2.5525 6.3452 28.4229 42.7045 55.8618</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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               <property dictRef="cc:thermochemistry">
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               <property>
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                        id="a31"
                        x3="0.890608"
                        y3="-3.950066"
                        z3="0.344048"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.397923"
                        y3="1.762234"
                        z3="0.753321"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.116682"
                        y3="3.177169"
                        z3="-0.330914"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.472842"
                        y3="1.557252"
                        z3="-1.042058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,5,6,14,13,11,4,7,12,10,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:34OONCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s7;s7;s2s11;s10;s12s13;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s13;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
