<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268126</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-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="-1.25944"
                        y3="-1.1988"
                        z3="1.65176"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.8985"
                        y3="0.2205"
                        z3="-0.00654"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.61057"
                        y3="1.39134"
                        z3="0.92889"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.31385"
                        y3="0.18688"
                        z3="0.45638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.57492"
                        y3="1.11571"
                        z3="-1.14551"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.94092"
                        y3="-0.52209"
                        z3="0.68397"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47825"
                        y3="-0.45297"
                        z3="0.18322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.16495"
                        y3="-0.73339"
                        z3="-0.41705"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1741"
                        y3="2.5135"
                        z3="-0.6745"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3714"
                        y3="0.41563"
                        z3="0.80895"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8858"
                        y3="-1.29102"
                        z3="-0.86084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.71229"
                        y3="0.45125"
                        z3="0.36826"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.21728"
                        y3="-1.24802"
                        z3="-1.28852"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.13351"
                        y3="-0.38646"
                        z3="-0.68783"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.33154"
                        y3="-0.17519"
                        z3="1.5152"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.72201"
                        y3="1.22026"
                        z3="0.45521"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.75317"
                        y3="0.66709"
                        z3="-1.75038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.46131"
                        y3="1.17524"
                        z3="-1.81674"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.18689"
                        y3="-0.41142"
                        z3="-1.46318"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.7793"
                        y3="-1.76202"
                        z3="-0.39996"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.19891"
                        y3="-0.76745"
                        z3="-0.05545"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.94467"
                        y3="2.97099"
                        z3="-0.04385"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.24668"
                        y3="2.48874"
                        z3="-0.08673"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00173"
                        y3="3.18077"
                        z3="-1.52643"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.03959"
                        y3="1.04804"
                        z3="1.62894"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.18046"
                        y3="-1.97703"
                        z3="-1.32344"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.54331"
                        y3="-1.89931"
                        z3="-2.1001"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.16257"
                        y3="-0.3570"
                        z3="-1.03477"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.39018"
                        y3="1.71969"
                        z3="1.85882"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.59409"
                        y3="1.18522"
                        z3="0.82571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C11H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</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/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,4,5,13,11,14,10,7,12,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s6;s4;s5;s7;s7;s3s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s3;s3;/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-29361.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=000268126.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268126</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 4 5 6 12 29 30 8 15 16 9 17 18 7 10 11 19 20 21 22 23 24 12 25 13 26 14 14 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2231 1.4895 1.4844 1.3947 1.416 1.0105 1.0102 1.5278 1.1192 1.1111 1.5285 1.1146 1.1135 1.5065 1.3942 1.3995 1.0948 1.0987 1.0959 1.0958 1.0983 1.0958 1.4119 1.0874 1.3991 1.0872 1.4123 1.3938 1.0905 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 5 12 12 29 2 2 2 8 8 15 2 2 2 9 9 17 1 1 2 6 6 10 4 4 4 19 19 20 5 5 5 22 22 23 7 7 12 7 7 13 3 3 10 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 6 6 29 30 30 8 15 16 15 16 16 9 17 18 17 18 18 2 7 7 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 10 14 14 14 27 27 13 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">117.3365 119.1117 123.4582 116.2143 116.2153 111.8784 111.4237 108.4429 109.1321 109.7062 110.7926 107.2226 111.8534 109.5338 108.7397 109.9969 110.2199 106.3363 120.4989 122.2565 117.2443 118.8743 119.6591 121.424 112.3526 111.0704 110.8348 107.2921 107.7903 107.2742 112.0084 111.4532 111.0107 107.1702 107.6873 107.2757 118.9498 120.3516 120.6964 119.1289 120.4211 120.4438 119.7129 120.0451 120.1121 120.8533 119.5815 119.5649 119.5307 120.3481 120.1204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 29 29 30 30 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 2 2 6 6 11 11 6 6 10 10 7 7 25 25 7 7 26 26 3 3 10 10 11 11 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 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="66">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">8 15 16 8 15 16 9 17 18 9 17 18 1 7 1 7 10 14 10 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 12 25 12 25 13 26 13 26 3 14 3 14 14 27 14 27 13 28 13 28 12 28 12 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">81.5379 -157.6192 -41.1285 -101.8568 18.9861 135.4768 90.2158 -147.56 -31.7416 -86.229 35.9952 151.8136 0.4528 -179.7484 176.8379 -3.3633 25.1879 -158.95 160.0514 -24.0865 -60.5359 59.6525 178.8031 179.3636 -60.448 58.7026 61.1722 -178.6393 -59.4888 -55.8878 64.1753 -176.3044 -177.8466 -57.7835 61.7368 65.2161 -174.7207 -55.2005 -82.1361 95.5227 98.0689 -84.2724 178.0423 -1.4251 0.4265 -179.0409 -177.9726 1.1232 -0.3752 178.7206 175.6739 -0.1853 -4.8606 179.2802 0.0786 179.8754 -179.0169 0.7798 -175.9454 3.7093 -0.1 179.5548 0.154 -179.5015 -179.6428 0.7017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6786 NPrTT= 34272 LenC2= 6336 LenP2D= 21393.</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= 172 RedAO= T EigKep= 7.73D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 16 out of a maximum of 157</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="84">0.00039 0.00364 0.00384 0.00409 0.00467 0.00692 0.01046 0.01477 0.01752 0.01931 0.01987 0.02017 0.02044 0.02078 0.02122 0.02136 0.02207 0.02639 0.04180 0.04337 0.04830 0.05329 0.05436 0.05462 0.05545 0.05662 0.05694 0.09334 0.09500 0.12475 0.12998 0.15550 0.15868 0.15923 0.15967 0.15998 0.16000 0.16000 0.16003 0.16015 0.16023 0.16054 0.16165 0.21359 0.22006 0.22125 0.23238 0.23345 0.24285 0.24397 0.24441 0.25004 0.26350 0.29403 0.29702 0.31245 0.31814 0.32018 0.32309 0.32492 0.33634 0.33850 0.33914 0.34058 0.34152 0.34217 0.34299 0.34542 0.34822 0.35094 0.35173 0.35357 0.39013 0.41309 0.41613 0.42141 0.44415 0.44943 0.45915 0.46001 0.47151 0.48729 0.49861 0.84015</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.08726697D-09.</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">0.00061324 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">2.41385 2.80964 2.80225 2.63505 2.63808 1.91918 1.91891 2.91566 2.08651 2.08778 2.92200 2.07892 2.09277 2.85768 2.66681 2.68451 2.08887 2.08457 2.08981 2.08810 2.08691 2.08966 2.68910 2.07180 2.67002 2.06966 2.69494 2.66257 2.07129 2.07321 2.04353 2.04222 2.18091 2.10716 2.10923 2.06434 1.95255 1.88937 1.88632 1.91091 1.93067 1.89256 1.96814 1.90359 1.88948 1.90493 1.92163 1.87363 2.11169 2.09451 2.07671 2.05387 2.12894 2.09557 1.94308 1.91899 1.92680 1.89601 1.88913 1.88857 1.95099 1.92706 1.92253 1.88768 1.88375 1.89011 2.10959 2.07327 2.09995 2.07965 2.10100 2.10150 2.10368 2.10736 2.07212 2.11346 2.08803 2.08168 2.09556 2.09001 2.09750 1.83766 -2.33848 -0.29200 -1.48840 0.61865 2.66513 1.30465 -2.85929 -0.82586 -1.63621 0.48304 2.51647 -0.09387 3.02258 2.84713 -0.31961 0.03893 -3.09570 3.10392 -0.03071 -1.03252 1.06957 -3.13118 -3.12700 -1.02491 1.05753 1.07151 -3.10959 -1.02715 -1.01491 1.08732 -3.10911 -3.13340 -1.03117 1.05558 1.09738 -3.08358 -0.99683 -0.83496 2.20135 2.33152 -0.91535 3.06737 -0.04512 0.02896 -3.08354 -3.04722 0.04569 -0.01337 3.07955 3.12904 -0.01937 -0.04209 3.09268 -0.01154 3.12341 -3.10444 0.03051 3.12927 0.00342 -0.00548 -3.13134 0.02099 -3.13641 -3.11397 0.01181</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">-0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00005 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00152 -0.00151 -0.00154 -0.00146 -0.00144 -0.00147 0.00021 0.00023 0.00022 0.00013 0.00015 0.00013 0.00000 0.00001 0.00007 0.00008 -0.00021 -0.00019 0.00020 0.00023 0.00012 0.00012 0.00013 0.00017 0.00017 0.00018 0.00017 0.00018 0.00019 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00007 -0.00005 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">-0.00002 0.00000 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 0.00001 0.00009 -0.00006 0.00002 -0.00004 -0.00002 -0.00003 0.00007 0.00004 0.00000 -0.00009 0.00001 -0.00003 -0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00095 0.00104 0.00104 0.00053 0.00063 0.00062 -0.00085 -0.00082 -0.00075 -0.00040 -0.00037 -0.00030 -0.00014 -0.00024 -0.00058 -0.00068 0.00037 0.00029 -0.00014 -0.00022 0.00030 0.00029 0.00030 0.00016 0.00015 0.00016 0.00019 0.00019 0.00020 -0.00009 -0.00006 -0.00008 -0.00016 -0.00013 -0.00016 -0.00012 -0.00009 -0.00011 0.00063 0.00064 0.00073 0.00074 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00005 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">-0.00001 -0.00001 -0.00006 0.00007 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00007 -0.00007 -0.00003 -0.00002 0.00010 0.00001 -0.00001 -0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00006 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00006 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00058 -0.00046 -0.00050 -0.00093 -0.00081 -0.00085 -0.00064 -0.00060 -0.00053 -0.00028 -0.00023 -0.00017 -0.00013 -0.00023 -0.00051 -0.00061 0.00015 0.00010 0.00006 0.00001 0.00041 0.00041 0.00044 0.00032 0.00032 0.00035 0.00037 0.00036 0.00039 -0.00005 -0.00001 -0.00003 -0.00015 -0.00011 -0.00014 -0.00010 -0.00006 -0.00009 0.00059 0.00057 0.00068 0.00067 -0.00006 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00007 0.00000 0.00005 0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">2.41384 2.80963 2.80219 2.63512 2.63810 1.91919 1.91892 2.91567 2.08652 2.08779 2.92201 2.07893 2.09277 2.85766 2.66683 2.68450 2.08888 2.08458 2.08982 2.08810 2.08691 2.08967 2.68908 2.07180 2.67002 2.06966 2.69494 2.66257 2.07129 2.07321 2.04348 2.04228 2.18085 2.10716 2.10923 2.06434 1.95258 1.88939 1.88630 1.91097 1.93060 1.89253 1.96812 1.90369 1.88949 1.90492 1.92155 1.87363 2.11171 2.09449 2.07671 2.05382 2.12899 2.09556 1.94308 1.91902 1.92679 1.89599 1.88912 1.88858 1.95102 1.92707 1.92246 1.88768 1.88376 1.89012 2.10961 2.07323 2.09998 2.07965 2.10100 2.10150 2.10369 2.10736 2.07211 2.11346 2.08802 2.08168 2.09556 2.09002 2.09750 1.83708 -2.33894 -0.29249 -1.48933 0.61783 2.66428 1.30401 -2.85989 -0.82639 -1.63649 0.48281 2.51630 -0.09400 3.02235 2.84661 -0.32022 0.03908 -3.09560 3.10399 -0.03069 -1.03211 1.06998 -3.13074 -3.12668 -1.02459 1.05788 1.07187 -3.10923 -1.02676 -1.01496 1.08731 -3.10914 -3.13355 -1.03128 1.05545 1.09727 -3.08364 -0.99691 -0.83437 2.20193 2.33220 -0.91468 3.06732 -0.04516 0.02891 -3.08357 -3.04720 0.04571 -0.01336 3.07955 3.12906 -0.01931 -0.04209 3.09273 -0.01152 3.12343 -3.10441 0.03054 3.12927 0.00342 -0.00553 -3.13138 0.02100 -3.13641 -3.11398 0.01180</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">0.000022 0.000004 0.002631 0.000613</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">-2.144956e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 4 5 6 12 29 30 8 15 16 9 17 18 7 10 11 19 20 21 22 23 24 12 25 13 26 14 14 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2774 1.4868 1.4829 1.3944 1.396 1.0156 1.0154 1.5429 1.1041 1.1048 1.5463 1.1001 1.1074 1.5122 1.4112 1.4206 1.1054 1.1031 1.1059 1.105 1.1043 1.1058 1.423 1.0963 1.4129 1.0952 1.4261 1.409 1.0961 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 5 12 12 29 2 2 2 8 8 15 2 2 2 9 9 17 1 1 2 6 6 10 4 4 4 19 19 20 5 5 5 22 22 23 7 7 12 7 7 13 3 3 10 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 6 6 29 30 30 8 15 16 15 16 16 9 17 18 17 18 18 2 7 7 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 12 25 25 13 26 26 10 14 14 14 27 27 13 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">117.0859 117.0108 124.9569 120.7314 120.8498 118.2779 111.8727 108.253 108.0781 109.487 110.6193 108.4358 112.766 109.0679 108.2592 109.1445 110.1013 107.3511 120.991 120.0068 118.9865 117.6778 121.9791 120.0674 111.3304 109.95 110.3973 108.6333 108.2393 108.2074 111.7836 110.4123 110.1526 108.1559 107.931 108.2955 120.8709 118.7897 120.3183 119.155 120.3784 120.4073 120.5322 120.7431 118.7236 121.0923 119.6354 119.2712 120.0667 119.749 120.1782</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 29 29 30 30 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 2 2 6 6 11 11 6 6 10 10 7 7 25 25 7 7 26 26 3 3 10 10 11 11 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 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="65">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 15 16 8 15 16 9 17 18 9 17 18 1 7 1 7 10 14 10 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 12 25 12 25 13 26 13 26 3 14 3 14 14 27 14 27 13 28 13 28 12 28 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">105.2903 -133.9849 -16.7301 -85.2789 35.4458 152.7006 74.7508 -163.8253 -47.3181 -93.7479 27.6759 144.1832 -5.3783 173.1812 163.1283 -18.3122 2.2304 -177.3707 177.8417 -1.7593 -59.1591 61.2817 -179.4031 -179.164 -58.7231 60.592 61.3927 -178.1664 -58.8513 -58.1501 62.2988 -178.1391 -179.5305 -59.0816 60.4805 62.875 -176.6761 -57.114 -47.8399 126.1281 133.5861 -52.4459 175.7475 -2.5854 1.6592 -176.6737 -174.5929 2.6181 -0.7658 176.4452 179.281 -1.11 -2.4116 177.1974 -0.6609 178.9581 -177.8711 1.7479 179.2939 0.1958 -0.3142 -179.4123 1.2029 -179.7029 -178.4175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.259442"
                                 y3="-1.198795"
                                 z3="1.651755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.898495"
                                 y3="0.220497"
                                 z3="-0.006538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.610565"
                                 y3="1.391339"
                                 z3="0.928893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.313847"
                                 y3="0.186879"
                                 z3="0.456383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.574918"
                                 y3="1.115712"
                                 z3="-1.145508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.94092"
                                 y3="-0.522085"
                                 z3="0.683968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.478251"
                                 y3="-0.452967"
                                 z3="0.183215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.16495"
                                 y3="-0.733392"
                                 z3="-0.417053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.174104"
                                 y3="2.513496"
                                 z3="-0.674498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3714"
                                 y3="0.415631"
                                 z3="0.808946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.885795"
                                 y3="-1.291017"
                                 z3="-0.860836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.712288"
                                 y3="0.451254"
                                 z3="0.368259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.217283"
                                 y3="-1.24802"
                                 z3="-1.288516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.133507"
                                 y3="-0.386462"
                                 z3="-0.687827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.331543"
                                 y3="-0.175186"
                                 z3="1.515201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.722007"
                                 y3="1.220264"
                                 z3="0.455213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.753172"
                                 y3="0.667086"
                                 z3="-1.750379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.461311"
                                 y3="1.175243"
                                 z3="-1.816739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.186886"
                                 y3="-0.411423"
                                 z3="-1.463177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.779302"
                                 y3="-1.762022"
                                 z3="-0.399964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.198913"
                                 y3="-0.767448"
                                 z3="-0.055449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.944665"
                                 y3="2.97099"
                                 z3="-0.043853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.246683"
                                 y3="2.488743"
                                 z3="-0.086725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.001729"
                                 y3="3.18077"
                                 z3="-1.526431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.039593"
                                 y3="1.048038"
                                 z3="1.628944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.180461"
                                 y3="-1.977026"
                                 z3="-1.323441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.543314"
                                 y3="-1.899313"
                                 z3="-2.100103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.162567"
                                 y3="-0.356999"
                                 z3="-1.034774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.390176"
                                 y3="1.71969"
                                 z3="1.858822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.594089"
                                 y3="1.185222"
                                 z3="0.82571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,4,5,13,11,14,10,7,12,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s6;s4;s5;s7;s7;s3s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2557074 0.3984594 0.3736199</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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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">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            dictRef="x:label"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4692</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.9148 -87.1289 -84.4289</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9096 7.5303 9.4649</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9094 -8.3047 -5.6047 -1.9096 7.5303 9.4649</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">72.1566 -23.3203 4.1316 1.8645 6.1460 17.6971 24.1820 6.3525 -4.3802 12.3936</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2577.9737 -793.3197 -512.4835 30.7558 29.9019 -37.1908 15.7215 17.1384 30.3089 -660.0630 -553.5553 -199.7086 54.0605 10.3357 -4.5245</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="-0.599019"
                                 z3="1.817191">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.902688"
                                 y3="0.381649"
                                 z3="-0.16378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.927672"
                                 y3="0.56755"
                                 z3="1.439069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-3.302137"
                                 y3="0.283515"
                                 z3="0.328648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.662997"
                                 y3="1.237749"
                                 z3="-1.350622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                                 x3="-3.379038"
                                 y3="-1.893807"
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                                 id="a21"
                                 x3="-4.986693"
                                 y3="-1.114731"
                                 z3="0.335853">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a22"
                                 x3="-2.690595"
                                 y3="3.036256"
                                 z3="-0.582899">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.924073"
                                 y3="3.013211"
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                              </property>
                           </atom>
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                                 x3="1.28222"
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                                 id="a26"
                                 x3="0.031913"
                                 y3="-1.21334"
                                 z3="-1.755877">
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                              </property>
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                                 id="a27"
                                 x3="2.434587"
                                 y3="-1.426146"
                                 z3="-2.448013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.26558"
                                 y3="-0.5869"
                                 z3="-0.973123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.71065"
                                 y3="0.954748"
                                 z3="2.352521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.904078"
                                 y3="0.45845"
                                 z3="1.182438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,4,5,13,11,14,10,7,12,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s6;s4;s5;s7;s7;s3s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.325996 0.000000 5.251466 6.049528 0.000000 2.739347 1.486799 7.320098 0.000000 3.693696 1.482886 6.283878 2.533237 0.000000 1.277355 1.394409 4.948127 2.457251 2.552020 0.000000 2.418776 2.504976 3.739570 3.851997 3.006016 1.512218 0.000000 3.360646 2.510048 8.174683 1.542901 3.504324 3.250088 4.541936 0.000000 4.420517 2.522781 6.532485 3.224916 1.546253 3.442005 3.882036 4.530287 0.000000 2.967542 3.638238 2.447899 4.892984 4.094820 2.502174 1.411215 5.733762 4.584315 0.000000 3.560466 3.129454 4.249340 4.510891 3.236070 2.565208 1.420579 4.900279 4.379657 2.453242 0.000000 4.327015 4.880857 1.396011 6.221335 5.096876 3.825538 2.465215 6.985875 5.565893 1.423008 2.853335 0.000000 4.731296 4.497159 3.734969 5.909142 4.425147 3.845294 2.443367 6.300220 5.393383 2.816035 1.412915 2.456085 0.000000 5.049646 5.217468 2.453164 6.639930 5.221046 4.341525 2.832845 7.215333 5.909417 2.451380 2.457167 1.426100 1.408974 0.000000 2.372767 2.111408 7.221539 1.104135 3.324844 2.569264 4.066343 2.176294 3.734133 4.861971 4.992482 6.265142 6.350574 6.894815 0.000000 3.735650 2.109651 7.978337 1.104807 2.542531 3.321330 4.595447 2.191283 2.856261 5.605943 5.186326 6.900547 6.551326 7.296649 1.791996 0.000000 3.961980 2.115443 5.631234 3.438576 1.100119 2.694176 2.551731 4.242076 2.171840 3.624742 2.445247 4.390276 3.468757 4.312219 4.174936 3.610945 0.000000 4.421154 2.110556 7.289936 2.693516 1.107444 3.357374 3.887477 3.303449 2.189603 5.093295 3.848605 6.047533 5.033082 6.007701 3.694846 2.483605 1.778585 0.000000 4.096307 2.784190 8.484363 2.200716 3.378972 3.695443 4.753211 1.105383 4.568100 6.072204 4.802242 7.207522 6.156695 7.229742 3.104570 2.560787 4.018981 2.876409 0.000000 2.901340 2.778609 7.774729 2.181473 3.994274 3.035494 4.249806 1.103108 5.140952 5.390985 4.612471 6.604608 5.963342 6.836667 2.504218 3.100997 4.533934 3.969522 1.793854 0.000000 4.118479 3.464083 9.138547 2.189263 4.407415 4.206578 5.576244 1.105880 5.238302 6.701280 6.000041 7.997016 7.400765 8.290206 2.524472 2.530839 5.242785 4.125409 1.791660 1.789456 0.000000 4.611049 2.800606 7.347402 2.963525 2.209067 3.854585 4.618817 4.330692 1.104975 5.318750 5.243703 6.427428 6.359769 6.877340 3.363747 2.306646 3.103954 2.573428 4.486102 5.081710 4.831859 0.000000 4.194809 2.810946 5.704894 3.674493 2.191258 3.302194 3.558688 5.087793 1.104347 3.937671 4.288708 4.890829 5.173392 5.431727 3.922230 3.516580 2.510010 3.106030 5.282968 5.536437 5.826609 1.789144 0.000000 5.459714 3.469873 7.022431 4.185630 2.189030 4.399622 4.611998 5.365801 1.105800 5.286056 4.869504 6.076243 5.716067 6.258283 4.788528 3.694592 2.515865 2.512554 5.227078 6.031009 6.062088 1.787772 1.791391 0.000000 2.758894 3.839568 2.698204 4.880681 4.475066 2.669083 2.164195 5.851302 4.728333 1.096348 3.438132 2.191354 3.911467 3.450986 4.611850 5.583826 4.236560 5.523572 6.364419 5.520327 6.710521 5.293386 3.953967 5.538640 0.000000 3.822245 2.970092 5.343799 4.207340 3.007456 2.796270 2.188871 4.336456 4.392015 3.446476 1.095218 3.947880 2.182268 3.447913 4.878021 4.840910 2.321018 3.316321 4.038301 4.112804 5.437965 5.181408 4.571277 4.833232 4.340742 0.000000 5.650774 5.224730 4.616658 6.598696 5.009072 4.733680 3.437532 6.830610 6.058001 3.911922 2.174690 3.445137 1.096078 2.167208 7.152537 7.196938 4.000604 5.433491 6.529671 6.507830 7.932357 7.046926 5.966699 6.247204 5.007045 2.509419 0.000000 6.117608 6.296083 2.695479 7.728038 6.214490 5.438267 3.929935 8.278214 6.849947 3.447796 3.448937 2.188621 2.177826 1.097096 7.991195 8.365824 5.251341 6.965079 8.249167 7.883040 9.359304 7.852892 6.351858 7.099751 4.363222 4.350756 2.496432 0.000000 5.158058 6.178170 1.015586 7.329788 6.532185 5.040496 4.065446 8.270251 6.637739 2.661693 4.845874 2.104582 4.555980 3.375327 7.085015 7.981394 6.023441 7.588845 8.699033 7.876514 9.164795 7.343385 5.723196 7.209892 2.479262 5.925593 5.508369 3.707362 0.000000 6.206461 6.939039 1.015446 8.252364 7.081679 5.864577 4.565407 9.061838 7.344560 3.371289 4.850684 2.105662 4.068583 2.669482 8.199911 8.902535 6.338600 8.052333 9.311462 8.642673 10.050818 8.212219 6.533944 7.742611 3.709879 5.930141 4.778102 2.479290 1.743466 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2131409 0.3725306 0.3584832</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= 169 169 169 170 170 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6786 NPrTT= 34272 LenC2= 6306 LenP2D= 21159.</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= 172 RedAO= T EigKep= 7.06D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30.</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">-612.363087496109</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.351633891154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011453604955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.549196453960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197562562806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.562688767446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013492313487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.668442586772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105753819325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.690524835444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022082248672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691453418585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000928583141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691631900210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178481625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691649569956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017669747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691652117113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002547157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691694891195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042774082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691694941032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691695017433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691695098344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691695112739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691695113091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691695113096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.691695113110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-612.691695113</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.100867465087e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.208428832259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.094884634111e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   402653184 MDV=   291858878</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858878 LenY=   291828853</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=  14878 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">5.27487302e-01 1.06036140e+00 -6.78447732e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012488694 -0.041169349 0.057993174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003264942 0.005403892 -0.006324997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004077128 -0.010819624 0.000571558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005039362 0.001132614 0.009766660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001299576 -0.006623401 -0.004679203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003690975 0.033167792 -0.045657455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014729974 0.000995789 0.002931823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002330333 -0.005637434 -0.000417164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002928889 0.005493689 0.000762299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006028335 -0.000094583 -0.000906844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002649873 -0.005915323 -0.005463147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009951343 0.015262397 0.005271467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002191938 -0.007932684 -0.007733458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002941222 0.002188091 0.001148726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003204155 0.002698859 -0.009478447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002040520 -0.001368877 -0.001220582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004765340 0.002456010 0.004383684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002433475 -0.001130376 0.003737080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008834 0.003412186 -0.006567760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002533113 -0.002832132 0.001599101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006362169 0.000888567 0.002117860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005997102 0.001605123 0.002858893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003172781 -0.001938454 0.001034436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623026 0.003853238 -0.005831492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001247010 0.003739454 0.004390498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003708226 -0.002915645 -0.002141672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438473 -0.002255087 -0.002708577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006658850 0.001065133 -0.001609116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005269504 0.007126392 0.007833514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010705429 0.000143743 -0.005660860</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057993174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010828669</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702095488688</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702234824709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139336021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702234816971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702306002703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071185732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702305905297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702306192628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702306241180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702306281611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702306282582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702306282683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702306282684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-612.702306283</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.095659562392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.183413855775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.082793338329e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   402653184 MDV=   291858878</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858878 LenY=   291828853</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.715345 -14.020016 -14.006582 -9.983728 -9.949746 -9.932334 -9.921978 -9.910551 -9.902743 -9.898752 -9.895483 -9.894016 -9.889798 -9.879701 -0.928209 -0.839929 -0.839103 -0.760064 -0.694807 -0.683461 -0.663789 -0.654939 -0.585478 -0.574630 -0.548938 -0.546458 -0.492501 -0.472465 -0.463852 -0.436924 -0.430254 -0.414873 -0.394690 -0.388876 -0.378553 -0.371808 -0.368740 -0.346274 -0.343737 -0.335779 -0.329729 -0.321568 -0.317754 -0.309240 -0.303167 -0.297980 -0.295373 -0.265527 -0.223038 -0.192353 -0.183748 -0.171668 -0.048079 -0.019902 0.009668 0.059262 0.087009 0.090532 0.096303 0.100908 0.106618 0.110171 0.118293 0.120022 0.137911 0.141575 0.150523 0.157860 0.164280 0.166455 0.170608 0.183729 0.184392 0.192893 0.197466 0.202047 0.207261 0.221265 0.227071 0.242648 0.243548 0.256788 0.266408 0.282523 0.285188 0.290415 0.297402 0.301655 0.308730 0.312873 0.340118 0.342799 0.349787 0.357857 0.362734 0.370696 0.373834 0.395020 0.396278 0.403587 0.411339 0.415945 0.428589 0.434582 0.438819 0.449201 0.460177 0.475353 0.483985 0.495134 0.504878 0.538354 0.552962 0.559979 0.568733 0.585271 0.633581 0.642362 0.660058 0.683332 0.690995 0.708919 0.738494 0.758567 0.795169 0.833737 0.842606 0.876745 0.886346 0.899580 0.907220 0.914603 0.936064 0.953519 0.969230 0.985336 1.010712 1.026962 1.048621 1.055158 1.060398 1.090674 1.100599 1.107988 1.113125 1.153130 1.154079 1.180609 1.191760 1.231808 1.249717 1.269398 1.318695 1.399076 1.413410 1.478273 1.488951 1.729220 22.303842 22.508471 22.531107 22.541530 22.560734 22.612318 22.626147 22.650401 22.664844 22.708480 22.787015 31.494325 31.518543 41.586182</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.117690 22.046665 22.047108 15.956627 15.957634 15.958897 15.958880 15.953986 15.955995 15.955215 15.953829 15.954742 15.957193 15.957231 2.394158 2.072091 1.848029 1.570446 1.428422 1.630492 1.582420 1.643623 1.548013 1.414271 1.486638 1.490958 1.376880 1.336796 1.358826 1.185545 1.276979 1.407271 1.368099 1.186745 1.118541 1.207177 1.437447 1.324671 1.139868 1.557465 1.184320 1.262866 1.413606 1.287950 1.359640 1.562573 1.198780 1.320770 1.290512 1.988130 2.308605 1.481665 1.662680 1.525881 1.986155 1.262710 1.089528 1.111481 1.367696 1.397273 1.183669 1.535852 1.183170 1.405782 1.093868 1.214947 1.185249 1.275930 1.294042 1.214231 1.086343 1.340914 0.950915 1.136382 1.376243 1.437673 1.247298 1.310926 1.423431 1.188255 1.573618 1.272427 1.299990 1.357935 1.342460 1.801091 1.431925 1.275121 1.449150 1.568627 1.515328 1.696389 1.481114 1.565506 2.164975 1.880287 2.067967 1.963293 2.157579 1.986003 1.653865 2.246718 2.252200 2.117889 2.319230 2.181347 1.921323 1.853609 2.170299 2.821557 2.140919 2.030228 1.941874 1.849801 2.316380 2.270169 2.748360 2.483728 2.248173 2.371746 2.339060 2.355069 2.526165 2.456645 2.630092 2.589403 2.587569 2.738823 2.916946 2.873932 2.925793 3.073410 2.975222 2.878461 2.927266 2.957528 2.927645 2.830712 2.864091 2.947154 2.599573 2.752962 2.601957 2.612477 2.680121 2.779591 2.528610 2.572667 2.696987 2.698042 2.754858 2.739652 2.863300 2.853481 3.411274 3.442314 3.403985 5.181426 57.409847 57.408423 57.410486 57.408974 57.405575 57.400144 57.379968 57.383662 57.389597 57.397519 57.381938 80.071085 80.072850 105.843721</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.095659562393D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2756.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 19:43:21 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.239675 -0.131806 -0.647979 -0.341328 -0.347326 0.067088 0.369040 -0.668911 -0.674949 -0.563985 -0.443046 0.411582 -0.192656 -0.410415 0.255719 0.204301 0.247056 0.208565 0.208885 0.243638 0.219615 0.216643 0.253316 0.218021 0.254402 0.251361 0.226775 0.229189 0.289285 0.287594</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.93233 -9.92198 -9.91055 -9.90274 -9.89875 -9.89548 -9.89402 -9.88980 -9.87970 -0.92821 -0.83993 -0.83910 -0.76006 -0.69481 -0.68346 -0.66379 -0.65494 -0.58548 -0.57463 -0.54894 -0.54646 -0.49250 -0.47246 -0.46385 -0.43692 -0.43025 -0.41487 -0.39469 -0.38888 -0.37855 -0.37181 -0.36874 -0.34627 -0.34374 -0.33578 -0.32973 -0.32157 -0.31775 -0.30924 -0.30317 -0.29798 -0.29537 -0.26553 -0.22304 -0.19235 -0.18375 -0.17167</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.04808 -0.01990 0.00967 0.05926 0.08701 0.09053 0.09630 0.10091 0.10662 0.11017 0.11829 0.12002 0.13791 0.14157 0.15052 0.15786 0.16428 0.16646 0.17061 0.18373 0.18439 0.19289 0.19747 0.20205 0.20726 0.22126 0.22707 0.24265 0.24355 0.25679 0.26641 0.28252 0.28519 0.29042 0.29740 0.30166 0.30873 0.31287 0.34012 0.34280 0.34979 0.35786 0.36273 0.37070 0.37383 0.39502 0.39628 0.40359 0.41134 0.41594 0.42859 0.43458 0.43882 0.44920 0.46018 0.47535 0.48398 0.49513 0.50488 0.53835 0.55296 0.55998 0.56873 0.58527 0.63358 0.64236 0.66006 0.68333 0.69099 0.70892 0.73849 0.75857 0.79517 0.83374 0.84261 0.87674 0.88635 0.89958 0.90722 0.91460 0.93606 0.95352 0.96923 0.98534 1.01071 1.02696 1.04862 1.05516 1.06040 1.09067 1.10060 1.10799 1.11312 1.15313 1.15408 1.18061 1.19176 1.23181 1.24972 1.26940 1.31869 1.39908 1.41341 1.47827 1.48895 1.72922 22.30384 22.50847 22.53111 22.54153 22.56073 22.61232 22.62615 22.65040 22.66484 22.70848 22.78701 31.49433 31.51854 41.58618</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">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</array>
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                           <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>
                        </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="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13252 0.85919 0.96980 0.87457 1.29393 1.05707 1.02342 0.44119 0.37920 0.25508 1.15924 0.83106 0.82178 0.70391 0.95048 1.09740 1.01621 0.07548 0.33497 0.14837 1.15902 0.83142 0.81001 0.75659 0.96220 1.18304 1.01138 0.20374 0.51042 0.27658 1.17432 0.81428 0.73490 0.62146 0.76840 0.90842 0.95568 0.06483 0.10986 0.17960 1.17432 0.81427 0.73379 0.63856 0.96952 0.84362 0.81936 0.21384 0.06182 0.11019 1.17452 0.81398 0.78618 0.28566 0.89230 0.76552 0.83413 0.09308 0.17017 0.06694 1.17436 0.81391 0.75608 0.42744 0.89878 0.80507 0.89689 -0.11509 0.12259 -0.13507 1.17426 0.81437 0.72712 0.67731 0.91183 0.87607 0.91725 0.20339 0.14998 0.21577 1.17426 0.81438 0.72710 0.67582 0.92453 0.85922 0.92121 0.22311 0.11629 0.21435 1.17430 0.81405 0.74276 0.57286 0.89708 0.82918 0.91153 0.12803 0.27248 0.24348 1.17433 0.81407 0.74484 0.55049 0.92234 0.82182 0.88383 0.13668 0.23284 0.15034 1.17444 0.81409 0.76896 0.30430 0.88731 0.79505 0.87398 -0.12306 0.11459 -0.12274 1.17442 0.81414 0.75615 0.50989 0.91591 0.78878 0.89828 -0.03816 0.21893 0.16162 1.17432 0.81416 0.74467 0.55007 0.92668 0.82634 0.87777 0.17146 0.22787 0.11349 0.50878 0.23401 0.51753 0.28444 0.51432 0.22606 0.51523 0.27264 0.51058 0.28339 0.50877 0.23699 0.50935 0.27840 0.51118 0.27566 0.50928 0.26095 0.50898 0.27413 0.51239 0.23524 0.51586 0.23294 0.51659 0.26275 0.51511 0.26677 0.49500 0.19463 0.49593 0.19971</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.285973 -0.138889 -0.704402 -0.331744 -0.379293 0.117534 0.355036 -0.667346 -0.650267 -0.585734 -0.431599 0.513073 -0.199953 -0.426842 0.257207 0.198030 0.259622 0.212136 0.206027 0.254234 0.212248 0.213152 0.229774 0.216888 0.252374 0.251206 0.220662 0.218115 0.310364 0.304362</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.54129503e-01 9.67856164e-01 -8.74880454e-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">1.6626 2.4600 -2.2237</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7096</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.0094 -86.2570 -83.4649</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9700 9.4617 6.1116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2344 -9.0132 -6.2212 -0.9700 9.4617 6.1116</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">84.4959 -29.8755 -0.1318 -3.5241 1.2072 22.1137 28.6270 -0.8364 -1.9509 13.0890</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2617.0866 -699.7364 -653.4129 109.6557 10.9120 87.9993 29.4250 -18.5887 76.2013 -672.3249 -585.3792 -214.4284 56.4437 -21.5836 36.4782</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">-612.7023063</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.409E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.038E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.3263847,-6.7010875,-4.6252972,-0.7211591,7.0345567,4.5438376</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6541295 0.9678562 -0.8748805</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="-1.17860267"
                        y3="-0.5990193"
                        z3="1.81719075">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004450 0.000005491 -0.000013220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032423 0.000013248 -0.000026772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003004 0.000003017 0.000002951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016865 -0.000006752 -0.000001983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010136 -0.000022457 0.000025030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022905 -0.000010237 0.000014387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010295 -0.000007997 -0.000005477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004376 -0.000000569 -0.000004021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009429 0.000003594 0.000011557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008250 0.000001889 0.000004297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000449 0.000004135 0.000001298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006870 -0.000003280 0.000004211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002135 0.000002220 0.000002418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001573 0.000001194 -0.000001303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003716 -0.000000171 0.000004327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002548 0.000000278 -0.000001435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006394 0.000006424 -0.000005526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000683 0.000007586 -0.000002362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002487 -0.000000468 -0.000006105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001422 -0.000001743 -0.000005037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001636 -0.000000637 -0.000007478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000064 0.000000245 0.000003288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002639 0.000000016 0.000002769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001850 0.000000659 -0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002643 -0.000001861 -0.000001179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001652 0.000005131 -0.000001817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000886 0.000005293 -0.000001591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001527 0.000002254 0.000000875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000939 -0.000006137 0.000004004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001954 -0.000000369 0.000004036</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.90268822"
                        y3="0.38164926"
                        z3="-0.1637805"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.92767188"
                        y3="0.56754989"
                        z3="1.4390686"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.3021366"
                        y3="0.28351544"
                        z3="0.32864841"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6629974"
                        y3="1.23774919"
                        z3="-1.35062172"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.90504346"
                        y3="-0.1481142"
                        z3="0.65379685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51250441"
                        y3="-0.21391192"
                        z3="0.13127126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.94462903"
                        y3="-1.07211562"
                        z3="-0.03192181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.71793147"
                        y3="2.74733387"
                        z3="-1.02041664"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54650825"
                        y3="0.22872931"
                        z3="0.98358072"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.82722167"
                        y3="-0.81557929"
                        z3="-1.11652451"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.91109806"
                        y3="0.11371598"
                        z3="0.59677384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18214948"
                        y3="-0.94765626"
                        z3="-1.49475109"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.21876031"
                        y3="-0.48099032"
                        z3="-0.66236407"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.2920505"
                        y3="0.40609884"
                        z3="1.42591112"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.8794017"
                        y3="1.1167791"
                        z3="-0.11070953"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.67675468"
                        y3="0.99676771"
                        z3="-1.77431271"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.42188637"
                        y3="0.98803571"
                        z3="-2.1175402"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.95682685"
                        y3="-1.23310039"
                        z3="-1.12545128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.37903818"
                        y3="-1.8938069"
                        z3="0.4390106"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.98669253"
                        y3="-1.11473084"
                        z3="0.33585349"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.69059456"
                        y3="3.03625569"
                        z3="-0.58289936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.92407291"
                        y3="3.01321051"
                        z3="-0.30022203"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.56719301"
                        y3="3.34400654"
                        z3="-1.93913979"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.28221994"
                        y3="0.6395158"
                        z3="1.96510279"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.03191274"
                        y3="-1.21334008"
                        z3="-1.75587749"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.43458702"
                        y3="-1.42614615"
                        z3="-2.44801347"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2655805"
                        y3="-0.58690031"
                        z3="-0.97312287"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.71065028"
                        y3="0.95474763"
                        z3="2.35252102"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.90407762"
                        y3="0.45845008"
                        z3="1.18243762"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,4,5,13,11,14,10,7,12,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s6;s4;s5;s7;s7;s3s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s3;s3;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268126</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16N2O)]</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="-1.1786"
                        y3="-0.59902"
                        z3="1.81719"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.90269"
                        y3="0.38165"
                        z3="-0.16378"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.92767"
                        y3="0.56755"
                        z3="1.43907"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.30214"
                        y3="0.28352"
                        z3="0.32865"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6630"
                        y3="1.23775"
                        z3="-1.35062"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.90504"
                        y3="-0.14811"
                        z3="0.6538"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5125"
                        y3="-0.21391"
                        z3="0.13127"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.94463"
                        y3="-1.07212"
                        z3="-0.03192"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.71793"
                        y3="2.74733"
                        z3="-1.02042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54651"
                        y3="0.22873"
                        z3="0.98358"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.82722"
                        y3="-0.81558"
                        z3="-1.11652"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9111"
                        y3="0.11372"
                        z3="0.59677"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18215"
                        y3="-0.94766"
                        z3="-1.49475"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.21876"
                        y3="-0.48099"
                        z3="-0.66236"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.29205"
                        y3="0.4061"
                        z3="1.42591"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.8794"
                        y3="1.11678"
                        z3="-0.11071"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.67676"
                        y3="0.99677"
                        z3="-1.77431"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.42189"
                        y3="0.98804"
                        z3="-2.11754"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.95683"
                        y3="-1.2331"
                        z3="-1.12545"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.37904"
                        y3="-1.89381"
                        z3="0.43901"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.98669"
                        y3="-1.11473"
                        z3="0.33585"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6906"
                        y3="3.03626"
                        z3="-0.5829"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.92407"
                        y3="3.01321"
                        z3="-0.30022"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.56719"
                        y3="3.34401"
                        z3="-1.93914"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.28222"
                        y3="0.63952"
                        z3="1.9651"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.03191"
                        y3="-1.21334"
                        z3="-1.75588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.43459"
                        y3="-1.42615"
                        z3="-2.44801"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.26558"
                        y3="-0.5869"
                        z3="-0.97312"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.71065"
                        y3="0.95475"
                        z3="2.35252"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.90408"
                        y3="0.45845"
                        z3="1.18244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C11H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</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/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,4,5,13,11,14,10,7,12,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s6;s4;s5;s7;s7;s3s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s3;s3;/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-3173.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=000268126-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">000268126</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000125 0.000029 0.125045 0.031507</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.224087e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">878.3522409116</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-1.178603"
                                 y3="-0.599019"
                                 z3="1.817191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.902688"
                                 y3="0.381649"
                                 z3="-0.16378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.927672"
                                 y3="0.56755"
                                 z3="1.439069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.302137"
                                 y3="0.283515"
                                 z3="0.328648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.662997"
                                 y3="1.237749"
                                 z3="-1.350622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.905043"
                                 y3="-0.148114"
                                 z3="0.653797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.512504"
                                 y3="-0.213912"
                                 z3="0.131271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.944629"
                                 y3="-1.072116"
                                 z3="-0.031922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.717931"
                                 y3="2.747334"
                                 z3="-1.020417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.546508"
                                 y3="0.228729"
                                 z3="0.983581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.827222"
                                 y3="-0.815579"
                                 z3="-1.116525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.911098"
                                 y3="0.113716"
                                 z3="0.596774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.182149"
                                 y3="-0.947656"
                                 z3="-1.494751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.21876"
                                 y3="-0.48099"
                                 z3="-0.662364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.29205"
                                 y3="0.406099"
                                 z3="1.425911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.879402"
                                 y3="1.116779"
                                 z3="-0.11071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.676755"
                                 y3="0.996768"
                                 z3="-1.774313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.421886"
                                 y3="0.988036"
                                 z3="-2.11754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.956827"
                                 y3="-1.2331"
                                 z3="-1.125451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.379038"
                                 y3="-1.893807"
                                 z3="0.439011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.986693"
                                 y3="-1.114731"
                                 z3="0.335853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.690595"
                                 y3="3.036256"
                                 z3="-0.582899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.924073"
                                 y3="3.013211"
                                 z3="-0.300222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.567193"
                                 y3="3.344007"
                                 z3="-1.93914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.28222"
                                 y3="0.639516"
                                 z3="1.965103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.031913"
                                 y3="-1.21334"
                                 z3="-1.755877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.434587"
                                 y3="-1.426146"
                                 z3="-2.448013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.26558"
                                 y3="-0.5869"
                                 z3="-0.973123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.71065"
                                 y3="0.954748"
                                 z3="2.352521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.904078"
                                 y3="0.45845"
                                 z3="1.182438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,4,5,13,11,14,10,7,12,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s6;s4;s5;s7;s7;s3s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.325995 0.000000 5.251467 6.049527 0.000000 2.739347 1.486800 7.320099 0.000000 3.693696 1.482887 6.283878 2.533237 0.000000 1.277355 1.394409 4.948127 2.457252 2.552020 0.000000 2.418776 2.504975 3.739571 3.851997 3.006016 1.512218 0.000000 3.360646 2.510048 8.174683 1.542901 3.504325 3.250088 4.541936 0.000000 4.420517 2.522782 6.532485 3.224917 1.546254 3.442005 3.882036 4.530287 0.000000 2.967541 3.638238 2.447899 4.892984 4.094820 2.502173 1.411215 5.733762 4.584315 0.000000 3.560467 3.129455 4.249341 4.510891 3.236070 2.565208 1.420579 4.900279 4.379656 2.453242 0.000000 4.327015 4.880857 1.396012 6.221335 5.096876 3.825538 2.465215 6.985875 5.565893 1.423009 2.853335 0.000000 4.731296 4.497158 3.734970 5.909142 4.425146 3.845293 2.443367 6.300220 5.393382 2.816035 1.412914 2.456085 0.000000 5.049646 5.217467 2.453164 6.639930 5.221045 4.341525 2.832845 7.215333 5.909416 2.451380 2.457166 1.426099 1.408974 0.000000 2.372766 2.111408 7.221539 1.104135 3.324844 2.569263 4.066342 2.176294 3.734133 4.861971 4.992482 6.265142 6.350573 6.894814 0.000000 3.735650 2.109652 7.978338 1.104807 2.542532 3.321331 4.595447 2.191284 2.856262 5.605944 5.186326 6.900548 6.551325 7.296649 1.791997 0.000000 3.961980 2.115443 5.631234 3.438576 1.100118 2.694177 2.551731 4.242076 2.171840 3.624743 2.445247 4.390276 3.468757 4.312219 4.174936 3.610945 0.000000 4.421154 2.110557 7.289936 2.693516 1.107444 3.357374 3.887477 3.303449 2.189603 5.093295 3.848605 6.047533 5.033081 6.007700 3.694845 2.483605 1.778585 0.000000 4.096307 2.784190 8.484364 2.200714 3.378972 3.695444 4.753211 1.105382 4.568101 6.072204 4.802242 7.207521 6.156694 7.229742 3.104569 2.560786 4.018981 2.876409 0.000000 2.901339 2.778609 7.774729 2.181473 3.994274 3.035495 4.249806 1.103108 5.140953 5.390985 4.612471 6.604608 5.963341 6.836667 2.504218 3.100997 4.533934 3.969523 1.793855 0.000000 4.118479 3.464083 9.138548 2.189263 4.407416 4.206579 5.576244 1.105881 5.238303 6.701280 6.000042 7.997016 7.400765 8.290206 2.524473 2.530840 5.242785 4.125409 1.791660 1.789457 0.000000 4.611049 2.800606 7.347402 2.963526 2.209069 3.854585 4.618817 4.330692 1.104977 5.318751 5.243703 6.427428 6.359769 6.877340 3.363747 2.306646 3.103954 2.573428 4.486102 5.081710 4.831859 0.000000 4.194810 2.810947 5.704894 3.674494 2.191259 3.302195 3.558688 5.087793 1.104347 3.937672 4.288708 4.890829 5.173392 5.431726 3.922229 3.516581 2.510011 3.106030 5.282969 5.536438 5.826609 1.789144 0.000000 5.459714 3.469874 7.022432 4.185631 2.189031 4.399622 4.611998 5.365801 1.105800 5.286056 4.869505 6.076243 5.716067 6.258283 4.788528 3.694592 2.515865 2.512554 5.227078 6.031010 6.062089 1.787773 1.791391 0.000000 2.758894 3.839567 2.698204 4.880681 4.475066 2.669083 2.164195 5.851303 4.728333 1.096348 3.438133 2.191354 3.911467 3.450986 4.611850 5.583827 4.236560 5.523571 6.364419 5.520327 6.710522 5.293386 3.953967 5.538641 0.000000 3.822245 2.970092 5.343799 4.207340 3.007456 2.796269 2.188870 4.336456 4.392015 3.446475 1.095217 3.947879 2.182267 3.447913 4.878021 4.840910 2.321019 3.316321 4.038301 4.112804 5.437965 5.181408 4.571277 4.833233 4.340741 0.000000 5.650774 5.224729 4.616658 6.598696 5.009072 4.733679 3.437531 6.830610 6.058001 3.911922 2.174690 3.445137 1.096078 2.167208 7.152537 7.196938 4.000604 5.433490 6.529672 6.507830 7.932357 7.046926 5.966699 6.247204 5.007045 2.509418 0.000000 6.117608 6.296082 2.695479 7.728038 6.214489 5.438267 3.929935 8.278214 6.849946 3.447795 3.448937 2.188621 2.177826 1.097096 7.991194 8.365824 5.251341 6.965078 8.249167 7.883040 9.359304 7.852891 6.351857 7.099751 4.363222 4.350755 2.496431 0.000000 5.158058 6.178169 1.015586 7.329788 6.532185 5.040495 4.065447 8.270250 6.637738 2.661693 4.845874 2.104582 4.555980 3.375327 7.085014 7.981394 6.023441 7.588844 8.699033 7.876513 9.164795 7.343385 5.723196 7.209892 2.479261 5.925592 5.508368 3.707362 0.000000 6.206461 6.939039 1.015446 8.252365 7.081679 5.864577 4.565407 9.061839 7.344560 3.371289 4.850684 2.105662 4.068584 2.669483 8.199911 8.902536 6.338601 8.052333 9.311462 8.642674 10.050819 8.212220 6.533944 7.742612 3.709879 5.930141 4.778102 2.479290 1.743467 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16N2O</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="0.921513"
                                 y3="-1.986704"
                                 z3="-0.507539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.840094"
                                 y3="0.10631"
                                 z3="-0.076545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.064964"
                                 y3="-0.510047"
                                 z3="-1.23722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.193346"
                                 y3="-0.471781"
                                 z3="-0.288899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.736314"
                                 y3="1.585003"
                                 z3="-0.035944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.757506"
                                 y3="-0.768592"
                                 z3="-0.159773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.621742"
                                 y3="-0.264217"
                                 z3="0.200896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.774862"
                                 y3="-1.066245"
                                 z3="1.010714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.860783"
                                 y3="2.232193"
                                 z3="-1.434712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.683245"
                                 y3="-0.574861"
                                 z3="-0.675597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.885493"
                                 y3="0.387573"
                                 z3="1.435258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.022199"
                                 y3="-0.212484"
                                 z3="-0.358047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.216469"
                                 y3="0.731947"
                                 z3="1.761199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.27771"
                                 y3="0.451835"
                                 z3="0.877734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.114719"
                                 y3="-1.264393"
                                 z3="-1.053554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.849759"
                                 y3="0.326503"
                                 z3="-0.679365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.768906"
                                 y3="1.865373"
                                 z3="0.40652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.529805"
                                 y3="1.970272"
                                 z3="0.633661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.852975"
                                 y3="-0.300015"
                                 z3="1.803595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.128593"
                                 y3="-1.883575"
                                 z3="1.372868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.78432"
                                 y3="-1.479147"
                                 z3="0.827743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.816655"
                                 y3="1.971151"
                                 z3="-1.92373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.036706"
                                 y3="1.896883"
                                 z3="-2.088965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.811048"
                                 y3="3.33367"
                                 z3="-1.350643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.462955"
                                 y3="-1.126916"
                                 z3="-1.596839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.073675"
                                 y3="0.57902"
                                 z3="2.145048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.431076"
                                 y3="1.219594"
                                 z3="2.719077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.304977"
                                 y3="0.730221"
                                 z3="1.143901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.888464"
                                 y3="-1.018177"
                                 z3="-2.098652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.02607"
                                 y3="-0.282901"
                                 z3="-1.000974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,4,5,13,11,14,10,7,12,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s6;s4;s5;s7;s7;s3s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2131408 0.3725306 0.3584832</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= 6786 NPrTT= 34272 LenC2= 6306 LenP2D= 21159.</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= 172 RedAO= T EigKep= 7.06D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30.</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">-612.379500570343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.321100257943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058400312400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.536750070922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215649812980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.600545644220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063795573298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.694314460248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093768816028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.701139908314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006825448066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702197585234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001057676920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702377619415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180034182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702390250841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012631426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702270049409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000120201431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702269426688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000622721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702270463328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001036640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702270485426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702270561522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702270565320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702270565473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702270565500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.702270565488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-612.702270565</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.095661541159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.183414225571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.082793559978e+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=113383367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109714 IEndB=      109714 NGot=   402653184 MDV=   291858590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858590 LenY=   291828565</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=  14878 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652708 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=113282456.</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= 14878 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.13D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.93D+01 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.20D-01 4.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 7.15D-05 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 6.63D-09 6.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 3.21D-13 5.55D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 2.31D-16 1.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 414 with 93 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 138.64 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">185.734 -0.866 109.595 7.141 16.603 120.598</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">306.679 1.934 207.512 23.031 62.788 231.344</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">PT1393.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 19:49:13 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.71534 -14.02001 -14.00658 -9.98372 -9.94975 -9.93233 -9.92198 -9.91054 -9.90274 -9.89874 -9.89548 -9.89401 -9.88980 -9.87970 -0.92821 -0.83993 -0.83910 -0.76006 -0.69481 -0.68346 -0.66379 -0.65494 -0.58548 -0.57463 -0.54894 -0.54645 -0.49250 -0.47246 -0.46385 -0.43692 -0.43025 -0.41487 -0.39469 -0.38887 -0.37855 -0.37181 -0.36874 -0.34627 -0.34373 -0.33578 -0.32973 -0.32157 -0.31775 -0.30924 -0.30316 -0.29798 -0.29537 -0.26552 -0.22304 -0.19235 -0.18375 -0.17167</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.04808 -0.01990 0.00967 0.05927 0.08702 0.09056 0.09631 0.10092 0.10662 0.11018 0.11831 0.12004 0.13791 0.14159 0.15053 0.15786 0.16429 0.16646 0.17062 0.18374 0.18439 0.19290 0.19747 0.20206 0.20726 0.22128 0.22708 0.24265 0.24356 0.25683 0.26642 0.28253 0.28519 0.29043 0.29741 0.30169 0.30873 0.31287 0.34014 0.34280 0.34979 0.35787 0.36275 0.37068 0.37383 0.39502 0.39629 0.40362 0.41136 0.41594 0.42858 0.43460 0.43883 0.44920 0.46021 0.47535 0.48400 0.49513 0.50487 0.53835 0.55297 0.55998 0.56873 0.58528 0.63357 0.64238 0.66000 0.68328 0.69102 0.70892 0.73850 0.75857 0.79517 0.83374 0.84260 0.87675 0.88636 0.89957 0.90721 0.91460 0.93607 0.95352 0.96923 0.98534 1.01071 1.02696 1.04861 1.05520 1.06040 1.09066 1.10061 1.10799 1.11313 1.15313 1.15408 1.18062 1.19176 1.23183 1.24971 1.26940 1.31870 1.39907 1.41341 1.47826 1.48894 1.72923 22.30385 22.50847 22.53111 22.54153 22.56074 22.61232 22.62615 22.65040 22.66485 22.70848 22.78702 31.49433 31.51855 41.58618</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.285940 -0.138996 -0.704440 -0.331783 -0.379249 0.117564 0.355084 -0.667282 -0.650142 -0.585855 -0.431526 0.513101 -0.200004 -0.426758 0.257212 0.198041 0.259591 0.212139 0.205997 0.254226 0.212242 0.213111 0.229752 0.216861 0.252409 0.251150 0.220685 0.218082 0.310371 0.304360</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.285940 -0.138996 -0.089710 0.123469 0.092481 0.117564 0.355084 0.005182 0.009582 -0.333446 -0.180376 0.513101 0.020681 -0.208676</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">-5.31229522e-01 1.33801294e+00 -2.40482470e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.85734176e+02 -8.66349955e-01 1.09595287e+02 7.14085481e+00 1.66029699e+01 1.20598157e+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">-11.5088 -7.7064 -0.0006 -0.0005 -0.0004 2.6313 27.5678 40.3922 54.3279</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">27.4006 40.0525 54.2552 70.5988 105.2623 129.3697 180.6793 201.8249 216.1052 224.3393 266.8750 301.4200 334.9720 359.7448 373.9238 377.3150 385.8721 425.3415 480.5218 509.2145 528.8469 593.4297 624.4806 682.3310 701.1569 727.9228 769.9049 781.2173 793.8977 824.0596 879.4076 888.9591 920.2368 939.1291 963.7102 981.2975 1005.9799 1035.2539 1067.3272 1079.7780 1084.8327 1096.8145 1109.1884 1178.1039 1181.7629 1210.5945 1265.6981 1294.6645 1309.4196 1327.6078 1344.7521 1358.2179 1382.1629 1384.1647 1391.3005 1405.6947 1453.1063 1456.9560 1464.8036 1467.1106 1475.3406 1482.3877 1484.1685 1488.2276 1549.4844 1587.6414 1625.7886 1642.9150 2983.3121 2983.6906 2994.0382 3011.3182 3065.6019 3074.1898 3081.0265 3085.1686 3101.1813 3104.2273 3117.2708 3133.8287 3134.5600 3155.6648 3567.3679 3707.9164</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.2393 3.0938 3.0448 3.5847 3.5038 3.0493 4.3932 1.3117 1.2328 2.2985 3.1113 2.7612 3.1090 1.1985 3.2203 1.2518 2.1202 2.7791 3.3740 3.4403 6.0511 3.9023 5.4077 4.0340 2.9316 3.5639 1.4178 1.1991 1.4979 2.4736 1.4384 1.7016 2.5455 2.1247 1.3225 5.9026 2.1838 1.7349 2.1028 1.9389 1.8366 1.8228 1.4661 1.1145 2.0704 2.7539 1.5361 1.4115 1.3401 2.0940 1.2400 1.2926 1.2113 1.2374 6.9690 2.3000 1.1674 3.2846 1.0467 1.0436 1.1353 1.1341 1.0689 2.5072 5.9156 6.2509 3.7823 1.3199 1.0351 1.0357 1.0684 1.0599 1.1020 1.0978 1.1001 1.0980 1.1013 1.0987 1.0863 1.0916 1.0911 1.0989 1.0449 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0014 0.0029 0.0053 0.0105 0.0229 0.0301 0.0845 0.0315 0.0339 0.0682 0.1306 0.1478 0.2055 0.0914 0.2653 0.1050 0.1860 0.2962 0.4590 0.5256 0.9971 0.8097 1.2425 1.1066 0.8492 1.1126 0.4951 0.4312 0.5562 0.9897 0.6554 0.7923 1.2701 1.1041 0.7236 3.3489 1.3021 1.0955 1.4114 1.3319 1.2735 1.2920 1.0628 0.9114 1.7036 2.3779 1.4499 1.3940 1.3538 2.1746 1.3211 1.4049 1.3634 1.3968 7.9481 2.6777 1.4523 4.1079 1.3232 1.3235 1.4559 1.4684 1.3873 3.2718 8.3681 9.2832 5.8903 2.0991 5.4279 5.4322 5.6428 5.6627 6.1019 6.1130 6.1526 6.1574 6.2405 6.2381 6.2195 6.3162 6.3165 6.4473 7.8346 8.9428</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">1.1965 1.7021 0.7465 2.8696 4.0069 0.3176 0.7909 1.9825 2.4701 3.8926 0.1192 2.4196 1.5456 239.9866 17.1250 57.6463 6.9861 5.6809 3.7282 5.0727 1.9317 2.8932 8.3214 2.6061 6.4669 32.3795 0.7193 6.9407 55.7563 44.2382 3.1339 26.3600 4.6306 7.5034 1.8021 9.6813 0.7634 13.8059 19.4039 4.6325 27.3385 15.2053 12.3188 4.7095 13.7950 22.4851 95.1673 10.4288 26.5892 68.4319 16.8688 9.2669 4.1898 38.0496 19.8446 115.1115 28.3418 77.3422 5.1949 11.7181 19.8612 9.2717 18.3201 9.7049 237.1776 12.4112 55.7734 250.7881 23.5128 31.0816 39.6428 40.9783 5.3123 14.0653 45.8971 37.0135 22.3786 39.2977 9.2795 11.6486 21.9178 17.8606 67.2273 20.4197</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">192.12626</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1487.66018 4844.54525 5034.38088</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 0.005 0.00463 -0.00465 0.99735 -0.07257 -0.00498 0.07255 0.99735</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.21314 0.37253 0.35848</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.252094</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.268054</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.209111</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-612.450176</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-612.435161</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-612.434217</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-612.493160</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">167.614</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">56.188</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">124.056</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.664</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.962</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">165.836</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">50.226</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">50.430</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.009</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.256</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.656</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.137</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.354</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.955</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.321</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.116</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.991</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.924</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.616</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.409</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.236</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.555</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.123</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.526</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.064</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.518</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.755</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.016</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.415</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.874</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.837</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.461</scalar>
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                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.104673e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.019835</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.466353</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.215624e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.333698</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.583878</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000268126</scalar>
                  </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">
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                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,4,5,13,11,14,10,7,12,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30O1NNCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2;s6;s4;s5;s7;s7;s3s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
