<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.92905"
                        y3="1.55518"
                        z3="0.08177"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.86166"
                        y3="-0.60392"
                        z3="1.09185"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.78484"
                        y3="-0.35438"
                        z3="-0.02501"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.06989"
                        y3="-1.5945"
                        z3="-0.51371"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.29823"
                        y3="-1.21579"
                        z3="-1.13506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.23442"
                        y3="-0.49729"
                        z3="-0.15687"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.50734"
                        y3="-0.00074"
                        z3="-0.85181"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.04299"
                        y3="0.6022"
                        z3="-1.15484"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0949"
                        y3="-0.68635"
                        z3="0.6301"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.58441"
                        y3="0.46436"
                        z3="0.15388"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.86875"
                        y3="-2.58125"
                        z3="0.6455"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.69316"
                        y3="1.8742"
                        z3="-0.58972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.73198"
                        y3="0.61094"
                        z3="1.15403"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12172"
                        y3="1.60568"
                        z3="1.05664"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.88918"
                        y3="0.80715"
                        z3="-0.57915"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.67111"
                        y3="-2.10875"
                        z3="-1.31238"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1367"
                        y3="-0.58231"
                        z3="-2.02953"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.78036"
                        y3="-2.13977"
                        z3="-1.50825"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.50785"
                        y3="-1.17131"
                        z3="0.68072"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.69843"
                        y3="0.35126"
                        z3="0.31648"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.26544"
                        y3="0.83211"
                        z3="-1.53769"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.92193"
                        y3="-0.80171"
                        z3="-1.49205"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.69219"
                        y3="0.16896"
                        z3="-1.94582"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.07135"
                        y3="0.86298"
                        z3="-1.62884"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.90593"
                        y3="-1.36736"
                        z3="1.48699"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.80035"
                        y3="-1.20297"
                        z3="-0.05526"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.80041"
                        y3="-3.07816"
                        z3="0.93227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.4745"
                        y3="-2.07116"
                        z3="1.5356"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.15042"
                        y3="-3.36323"
                        z3="0.37642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.02475"
                        y3="2.39487"
                        z3="0.11861"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.02518"
                        y3="2.56334"
                        z3="-1.38497"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.76004"
                        y3="0.45183"
                        z3="1.52221"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.11069"
                        y3="1.08305"
                        z3="1.93567"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.30177"
                        y3="1.27459"
                        z3="1.70926"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.77489"
                        y3="2.46698"
                        z3="0.48079"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.93033"
                        y3="1.93357"
                        z3="1.72138"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.21043"
                        y3="0.00923"
                        z3="-1.2539"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.70114"
                        y3="0.96516"
                        z3="0.14237"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.79161"
                        y3="1.72302"
                        z3="-1.16957"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.13052"
                        y3="-1.41681"
                        z3="0.63348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C12H25NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H25NO2/c1-11(5-4-6-12(2,3)14)13-7-9-15-10-8-13/h11,14H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,6,5,7,8,9,12,13,4,10,3,2,1/E:(2,3)(7,8)(9,10)/rA:40OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s2s7;s4;s1s8;s1s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29931.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=000216096.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 13 10 40 4 8 9 5 11 16 6 17 18 7 19 20 10 21 22 12 23 24 13 25 26 14 15 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4422 1.4423 1.4484 0.9712 1.5126 1.5027 1.5019 1.5496 1.5355 1.1242 1.5328 1.1079 1.107 1.5329 1.1093 1.1097 1.5452 1.1057 1.106 1.5363 1.1112 1.1121 1.5373 1.1107 1.111 1.527 1.5353 1.0941 1.099 1.0954 1.1044 1.1034 1.1035 1.1045 1.099 1.0926 1.0969 1.0932 1.0976 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 10 4 4 8 3 3 3 5 5 11 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 10 10 21 3 3 3 12 12 23 3 3 3 13 13 25 2 2 2 7 7 14 4 4 4 27 27 28 1 1 1 8 8 30 1 1 1 9 9 32 10 10 10 34 34 35 10 10 10 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">13 40 8 9 9 5 11 16 11 16 16 6 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 7 14 15 14 15 15 27 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">111.9545 111.389 111.1113 111.8394 108.591 110.2732 110.1735 110.5972 110.1271 107.4035 108.2051 113.447 109.557 108.4039 109.6481 109.8999 105.5797 111.6975 110.3389 109.6121 109.5375 110.2901 105.1647 112.4113 110.092 109.822 109.2378 109.4776 105.5692 108.8562 112.7903 108.6404 109.7188 109.4149 107.3656 108.8817 108.8828 112.8041 108.9636 109.8468 107.3876 109.4444 103.0863 108.1302 113.4869 110.4152 111.8941 112.2205 111.109 111.051 107.6955 107.3709 107.1593 110.5353 108.9246 102.4657 111.7252 112.2929 110.4819 110.8372 102.4245 108.854 112.2162 111.6405 110.4614 110.6077 111.9505 110.9975 108.2783 106.2701 108.5275 112.4231 110.3008 111.6396 107.0618 107.7055 107.47</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">13 13 13 12 12 12 40 40 40 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 3 11 11 11 16 16 16 3 3 3 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 2 7 7 7 15 15 15 2 2 2 7 7 7 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">12 12 12 13 13 13 10 10 10 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">8 30 31 9 32 33 7 14 15 5 11 16 5 11 16 12 23 24 12 23 24 13 25 26 13 25 26 6 17 18 6 17 18 6 17 18 27 28 29 27 28 29 27 28 29 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 2 14 15 2 14 15 2 14 15 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">58.2098 -64.9029 178.0559 -57.9395 -177.815 65.2173 56.2697 177.3324 -64.0509 60.5555 -177.6742 -58.0938 -177.9171 -56.1468 63.4336 -176.6787 61.3006 -57.6068 59.9137 -62.107 178.9856 177.5399 58.8566 -60.249 -59.4903 -178.1736 62.7208 59.2759 -63.6132 -178.3584 -62.5218 174.5891 59.8439 179.8601 56.9709 -57.7742 73.6081 -47.0334 -166.2065 -164.535 74.8236 -44.3496 -47.4141 -168.0556 72.7713 -173.5203 64.3829 -50.9739 -50.6814 -172.7782 71.865 64.9472 -57.1497 -172.5065 -168.3175 69.653 -46.1735 -45.7613 -167.7908 76.3827 69.5247 -52.5049 -168.3313 54.9646 -59.5678 173.8797 177.4776 62.9452 -63.6073 -67.3744 178.0932 51.5407 -58.9554 62.5157 -172.7024 64.9094 -173.6195 -48.8376 -177.542 -56.0709 68.711 58.2804 172.1163 -63.2531 176.913 -69.251 55.3795 -65.7022 48.1337 172.7643 -53.3964 -174.2476 64.3095 64.8752 -55.976 -177.4189 -169.3553 69.7935 -51.6494 69.0875 -50.3235 -169.7376 -50.6238 -170.0348 70.551 -178.0604 62.5287 -56.8855</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 9870 NPrTT= 48595 LenC2= 9022 LenP2D= 29080.</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= 200 RedAO= T EigKep= 2.07D-03 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 235</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="114">0.00260 0.00297 0.00312 0.00323 0.00333 0.00371 0.00444 0.00497 0.00568 0.00614 0.00733 0.01175 0.01990 0.03077 0.03245 0.03399 0.03571 0.03808 0.04122 0.04369 0.04712 0.04722 0.04793 0.04999 0.05006 0.05102 0.05351 0.05446 0.05452 0.05529 0.05588 0.05642 0.05652 0.05721 0.05787 0.06073 0.06197 0.06288 0.06777 0.08267 0.08684 0.08732 0.08838 0.08930 0.08944 0.09191 0.10855 0.11639 0.11801 0.12127 0.12503 0.12628 0.13298 0.14976 0.15351 0.15723 0.15983 0.16000 0.16000 0.16001 0.16002 0.16014 0.16024 0.16113 0.16218 0.16368 0.16909 0.17554 0.18880 0.21396 0.21813 0.22333 0.23012 0.26280 0.27303 0.27642 0.28324 0.28682 0.28902 0.28992 0.29218 0.29336 0.29639 0.30062 0.31150 0.31549 0.32100 0.32470 0.32483 0.32601 0.32692 0.32764 0.32820 0.32966 0.33047 0.33098 0.33190 0.33207 0.33299 0.33318 0.33840 0.33890 0.33955 0.34066 0.34211 0.34294 0.34395 0.34537 0.34753 0.35443 0.37580 0.38237 0.38928 0.52257</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.57954996D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00092217 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">2.77894 2.77964 2.82210 1.87524 2.83758 2.81377 2.81502 2.93914 2.92361 2.12503 2.91955 2.09504 2.09645 2.91636 2.09125 2.08966 2.93828 2.09755 2.10299 2.90493 2.11721 2.08646 2.90394 2.08500 2.11778 2.90632 2.92144 2.08567 2.08680 2.08746 2.10165 2.08410 2.08402 2.10122 2.08283 2.08799 2.08589 2.09352 2.08643 2.08936 1.89878 1.88497 1.96562 1.97214 1.90224 1.94668 1.94059 1.90627 1.92705 1.86243 1.87774 2.00477 1.92050 1.86950 1.90992 1.91173 1.83989 1.95188 1.92426 1.89771 1.89748 1.93226 1.85804 2.00797 1.91431 1.90560 1.89531 1.88332 1.85069 1.93272 1.94204 1.91386 1.90470 1.88712 1.88189 1.93074 1.91277 1.94373 1.88685 1.90350 1.88481 1.91001 1.81448 1.90241 1.96975 1.92550 1.93766 1.96286 1.93408 1.91166 1.89272 1.87136 1.88870 1.94782 1.91308 1.84275 1.90914 1.93668 1.91337 1.94789 1.84295 1.91323 1.93634 1.90860 1.91387 1.92992 1.93365 1.91873 1.89894 1.88320 1.89834 1.93935 1.91992 1.94064 1.89041 1.87911 1.89281 1.00721 -1.11052 3.11308 -1.00984 -3.11546 1.10736 1.08606 -3.08858 -1.02110 1.03949 -3.08441 -1.01487 -3.07876 -0.91947 1.15007 -3.09113 1.07038 -1.01004 0.98899 -1.13268 3.07008 3.09353 1.01469 -1.06972 -0.99035 -3.06919 1.12959 1.01401 -1.15031 3.14139 -1.15292 2.96595 0.97447 3.09460 0.93028 -1.06120 1.27050 -0.85121 -2.93371 -2.84227 1.31921 -0.76329 -0.81613 -2.93784 1.26285 -3.07522 1.09463 -0.93620 -0.90531 -3.01865 1.23371 1.10365 -1.00969 -3.04052 -2.97280 1.16802 -0.85291 -0.84401 -2.98638 1.27588 1.19120 -0.95117 -2.97210 1.06404 -0.94729 -3.12609 -3.06664 1.20521 -0.97358 -1.06790 -3.07923 1.02516 -1.02009 1.09993 -3.07011 1.12342 -3.03975 -0.92660 -3.11722 -0.99720 1.11595 1.02380 3.07389 -1.09609 3.11825 -1.11484 0.99836 -1.11972 0.93038 3.04358 -0.95486 -3.06172 1.12272 1.11308 -0.99378 -3.09253 -2.99795 1.17838 -0.92037 1.15006 -0.94322 -3.04033 -0.94758 -3.04086 1.14521 3.13858 1.04530 -1.05181</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="225">2.77892 2.77959 2.82206 1.87532 2.83763 2.81385 2.81508 2.93917 2.92362 2.12497 2.91953 2.09504 2.09647 2.91639 2.09125 2.08971 2.93840 2.09759 2.10297 2.90492 2.11725 2.08640 2.90397 2.08497 2.11781 2.90637 2.92147 2.08570 2.08680 2.08752 2.10167 2.08411 2.08404 2.10124 2.08287 2.08801 2.08594 2.09357 2.08650 2.08940 1.89886 1.88496 1.96554 1.97208 1.90216 1.94666 1.94059 1.90618 1.92705 1.86250 1.87777 2.00478 1.92052 1.86941 1.90984 1.91193 1.83981 1.95196 1.92431 1.89773 1.89740 1.93212 1.85811 2.00788 1.91436 1.90560 1.89524 1.88334 1.85080 1.93261 1.94199 1.91385 1.90471 1.88713 1.88204 1.93069 1.91282 1.94364 1.88682 1.90351 1.88491 1.91005 1.81465 1.90245 1.96954 1.92548 1.93767 1.96296 1.93411 1.91158 1.89273 1.87135 1.88866 1.94788 1.91309 1.84286 1.90904 1.93665 1.91332 1.94796 1.84307 1.91323 1.93633 1.90847 1.91382 1.92979 1.93363 1.91886 1.89892 1.88319 1.89840 1.93933 1.91986 1.94071 1.89053 1.87910 1.89271 1.00707 -1.11058 3.11300 -1.00959 -3.11531 1.10750 1.08709 -3.08770 -1.02009 1.03969 -3.08422 -1.01470 -3.07878 -0.91950 1.15002 -3.09106 1.07053 -1.01003 0.98925 -1.13233 3.07029 3.09356 1.01475 -1.06976 -0.99053 -3.06933 1.12934 1.01293 -1.15131 3.14052 -1.15399 2.96496 0.97361 3.09344 0.92921 -1.06215 1.27078 -0.85103 -2.93343 -2.84200 1.31937 -0.76303 -0.81575 -2.93756 1.26322 -3.07436 1.09550 -0.93545 -0.90448 -3.01781 1.23443 1.10446 -1.00888 -3.03982 -2.97224 1.16871 -0.85238 -0.84338 -2.98562 1.27648 1.19178 -0.95046 -2.97155 1.06416 -0.94727 -3.12591 -3.06658 1.20518 -0.97347 -1.06774 -3.07917 1.02537 -1.02019 1.09981 -3.07037 1.12320 -3.04000 -0.92699 -3.11725 -0.99726 1.11575 1.02372 3.07401 -1.09612 3.11818 -1.11471 0.99834 -1.11967 0.93062 3.04367 -0.95397 -3.06070 1.12360 1.11400 -0.99273 -3.09161 -2.99721 1.17925 -0.91963 1.15042 -0.94296 -3.03995 -0.94728 -3.04066 1.14554 3.13917 1.04579 -1.05120</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">0.000048 0.000010 0.004271 0.000922</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.254778e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 13 10 40 4 8 9 5 11 16 6 17 18 7 19 20 10 21 22 12 23 24 13 25 26 14 15 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4706 1.4709 1.4934 0.9923 1.5016 1.489 1.4896 1.5553 1.5471 1.1245 1.545 1.1086 1.1094 1.5433 1.1066 1.1058 1.5549 1.11 1.1129 1.5372 1.1204 1.1041 1.5367 1.1033 1.1207 1.538 1.546 1.1037 1.1043 1.1046 1.1121 1.1029 1.1028 1.1119 1.1022 1.1049 1.1038 1.1078 1.1041 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">12 10 4 4 8 3 3 3 5 5 11 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 10 10 21 3 3 3 12 12 23 3 3 3 13 13 25 2 2 2 7 7 14 4 4 4 27 27 28 1 1 1 8 8 30 1 1 1 9 9 32 10 10 10 34 34 35 10 10 10 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">13 40 8 9 9 5 11 16 11 16 16 6 17 18 17 18 18 7 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 7 14 15 14 15 15 27 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">108.7923 108.0007 112.6218 112.995 108.9901 111.5363 111.1876 109.2211 110.4121 106.7094 107.5864 114.8646 110.0365 107.1143 109.4305 109.5338 105.4177 111.8343 110.2521 108.731 108.7176 110.7101 106.4579 115.048 109.6822 109.1828 108.5934 107.9062 106.0368 110.7365 111.2707 109.6558 109.131 108.1241 107.8244 110.623 109.5936 111.3674 108.1087 109.0623 107.9914 109.4358 103.9621 108.9999 112.8586 110.3229 111.0195 112.4637 110.8148 109.5299 108.445 107.2212 108.2147 111.602 109.6115 105.5817 109.3856 110.9633 109.6279 111.6058 105.5932 109.6202 110.9441 109.3548 109.6566 110.5765 110.7901 109.9351 108.8013 107.8992 108.7671 111.1167 110.0031 111.1905 108.3128 107.6651 108.4501</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">13 13 13 12 12 12 40 40 40 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 3 11 11 11 16 16 16 3 3 3 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 2 7 7 7 15 15 15 2 2 2 7 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">12 12 12 13 13 13 10 10 10 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">8 30 31 9 32 33 7 14 15 5 11 16 5 11 16 12 23 24 12 23 24 13 25 26 13 25 26 6 17 18 6 17 18 6 17 18 27 28 29 27 28 29 27 28 29 7 19 20 7 19 20 7 19 20 10 21 22 10 21 22 10 21 22 2 14 15 2 14 15 2 14 15 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">57.709 -63.6279 178.3661 -57.8595 -178.5025 63.4471 62.2267 -176.9626 -58.5049 59.5586 -176.7236 -58.1476 -176.3998 -52.682 65.8941 -177.1088 61.3283 -57.8711 56.6651 -64.8978 175.9028 177.2464 58.1372 -61.2904 -56.7426 -175.8518 64.7206 58.0983 -65.9079 179.9886 -66.0573 169.9365 55.833 177.3072 53.3011 -60.8024 72.794 -48.7709 -168.0893 -162.8501 75.585 -43.7335 -46.7607 -168.3256 72.356 -176.197 62.7176 -53.6403 -51.8705 -172.9559 70.6862 63.2344 -57.851 -174.2089 -170.3287 66.9228 -48.8681 -48.3582 -171.1067 73.1023 68.2505 -54.498 -170.289 60.9648 -54.2757 -179.1116 -175.7058 69.0537 -55.7822 -61.1863 -176.4268 58.7372 -58.4468 63.0212 -175.9042 64.367 -174.165 -53.0904 -178.6034 -57.1355 63.9391 58.6594 176.1211 -62.8012 178.6625 -63.8757 57.202 -64.155 53.3067 174.3844 -54.7095 -175.4236 64.3271 63.7746 -56.9395 -177.1888 -171.7698 67.5162 -52.7332 65.8937 -54.0425 -174.1981 -54.2925 -174.2287 65.6158 179.8275 59.8913</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.929045"
                                 y3="1.555177"
                                 z3="0.081765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.861661"
                                 y3="-0.603922"
                                 z3="1.091848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.784836"
                                 y3="-0.354375"
                                 z3="-0.025006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.069887"
                                 y3="-1.594499"
                                 z3="-0.513707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.298233"
                                 y3="-1.215793"
                                 z3="-1.135062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.23442"
                                 y3="-0.497289"
                                 z3="-0.156874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.507345"
                                 y3="-0.00074"
                                 z3="-0.851806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.042987"
                                 y3="0.602203"
                                 z3="-1.154837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.094896"
                                 y3="-0.686351"
                                 z3="0.630102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.584407"
                                 y3="0.464361"
                                 z3="0.153876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.868749"
                                 y3="-2.581246"
                                 z3="0.645497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.693164"
                                 y3="1.874199"
                                 z3="-0.589716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.731984"
                                 y3="0.610942"
                                 z3="1.154031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.121717"
                                 y3="1.60568"
                                 z3="1.056639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.889182"
                                 y3="0.807151"
                                 z3="-0.579147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.671113"
                                 y3="-2.108753"
                                 z3="-1.312375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.136703"
                                 y3="-0.582305"
                                 z3="-2.029534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.780363"
                                 y3="-2.139772"
                                 z3="-1.50825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.507853"
                                 y3="-1.171313"
                                 z3="0.68072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.698428"
                                 y3="0.35126"
                                 z3="0.316475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.265441"
                                 y3="0.832111"
                                 z3="-1.537685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.921926"
                                 y3="-0.801709"
                                 z3="-1.49205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.692188"
                                 y3="0.168961"
                                 z3="-1.945821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.071346"
                                 y3="0.862975"
                                 z3="-1.628835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.905934"
                                 y3="-1.367355"
                                 z3="1.486991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.800347"
                                 y3="-1.202971"
                                 z3="-0.05526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.800407"
                                 y3="-3.078162"
                                 z3="0.93227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.474502"
                                 y3="-2.071163"
                                 z3="1.535602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.150415"
                                 y3="-3.363228"
                                 z3="0.376416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.024746"
                                 y3="2.394873"
                                 z3="0.118607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.025178"
                                 y3="2.563344"
                                 z3="-1.384967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.760043"
                                 y3="0.451826"
                                 z3="1.522209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.110687"
                                 y3="1.083049"
                                 z3="1.935666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.301769"
                                 y3="1.274589"
                                 z3="1.709264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.774889"
                                 y3="2.466981"
                                 z3="0.480791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.930326"
                                 y3="1.933567"
                                 z3="1.721378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.210433"
                                 y3="0.009231"
                                 z3="-1.253896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.701138"
                                 y3="0.965162"
                                 z3="0.142367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.791605"
                                 y3="1.723019"
                                 z3="-1.16957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.130516"
                                 y3="-1.416812"
                                 z3="0.633483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25NO2/c1-11(5-4-6-12(2,3)14)13-7-9-15-10-8-13/h11,14H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,6,5,7,8,9,12,13,4,10,3,2,1/E:(2,3)(7,8)(9,10)/rA:40OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s2s7;s4;s1s8;s1s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 8.147213 0.000000 2.873225 5.761299 0.000000 4.295327 5.280077 1.512577 0.000000 5.198925 4.246355 2.512656 1.549598 0.000000 5.561559 2.910854 3.025512 2.577020 1.532823 0.000000 6.687268 2.444543 4.385370 3.930772 2.537078 1.532915 0.000000 2.448379 6.431734 1.502731 2.486659 2.964256 3.598084 4.600097 0.000000 2.453757 6.972352 1.501876 2.496737 3.861274 4.404322 5.835342 2.439855 0.000000 7.592565 1.448409 5.434252 5.132935 3.909376 2.558080 1.545244 5.779212 6.794411 0.000000 5.176215 5.146437 2.499549 1.535539 2.529170 3.067572 4.505434 3.841144 2.923456 5.417381 0.000000 1.442243 7.206558 2.471942 3.830492 4.335194 4.608386 5.534382 1.536251 2.864570 6.476764 4.970436 0.000000 1.442278 7.690462 2.472519 3.838239 4.981923 5.254695 6.582307 2.860709 1.537320 7.385890 4.318192 2.390736 0.000000 7.118018 2.330472 5.393147 5.502425 4.553716 3.075221 2.569086 5.707167 6.639399 1.526981 5.798552 6.049416 6.926197 0.000000 8.874541 2.416433 6.796965 6.425162 5.047589 3.903481 2.529857 6.959051 8.212085 1.535339 6.792257 7.657067 8.795846 2.537199 0.000000 4.523966 6.217427 2.179012 1.124189 2.169595 3.517687 4.702696 2.740874 2.797070 6.032520 2.168018 4.175013 4.210355 6.510028 7.216480 0.000000 5.055365 4.859918 2.786108 2.185893 1.107917 2.172341 2.710204 2.630438 4.186612 4.213010 3.487476 4.014428 5.150307 4.818926 5.159483 2.472359 0.000000 6.193490 4.314365 3.459465 2.170222 1.107003 2.174887 2.826454 3.951536 4.658606 4.172150 2.748290 5.387120 5.917385 5.107740 5.141010 2.459484 1.764012 0.000000 6.111657 2.455885 3.465146 2.872366 2.182252 1.109341 2.172064 4.372996 4.628504 2.695379 2.763583 5.342068 5.554849 3.233815 4.115212 3.867434 3.093939 2.501748 0.000000 4.787276 3.394056 2.604060 2.757194 2.173194 1.109677 2.181964 3.121392 3.945162 2.892768 3.341241 3.826672 4.516358 2.827321 4.309570 3.784117 2.586665 3.088944 1.762405 0.000000 6.443376 3.394783 4.483379 4.249868 2.868087 2.176453 1.105707 4.331510 5.978147 2.176302 5.122542 5.154838 6.577489 2.839390 2.793463 4.918933 2.602694 3.322411 3.083661 2.474804 0.000000 7.414014 2.756583 4.950347 4.185719 2.680051 2.173256 1.106048 5.170594 6.381143 2.179653 4.701604 6.285215 7.298756 3.511589 2.700355 4.778771 2.845082 2.525266 2.618614 3.089344 1.761370 0.000000 2.750003 7.264827 2.187852 2.791523 3.393743 4.366059 5.316090 1.111223 2.743923 6.625076 4.195652 2.178729 3.299334 6.699285 7.729958 2.575234 2.928145 4.192890 5.131802 4.080134 5.018409 5.715451 0.000000 3.401726 5.821380 2.136183 2.698646 2.537880 3.055085 3.762553 1.112098 3.405578 5.001299 4.132347 2.175462 3.858349 5.034398 6.052508 3.048120 1.925818 3.529852 4.015550 2.679213 3.338174 4.328522 1.791442 0.000000 3.400384 6.821973 2.137551 2.724969 4.143045 4.538925 6.053197 3.406331 1.110735 6.874366 2.516300 3.855601 2.169535 6.734740 8.352319 3.148159 4.715919 4.812160 4.491105 4.161150 6.381962 6.569520 3.766982 4.248348 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2.081538 6.677556 2.763430 4.150502 4.472676 4.366080 5.217328 2.199013 3.301634 5.932176 5.135728 1.104358 2.677531 5.290445 7.128122 4.738714 4.260277 5.574792 5.051031 3.410452 4.857081 6.105892 3.108380 2.511819 4.099186 4.015902 5.537733 4.935242 6.060966 0.000000 1.996166 7.974631 3.449786 4.676528 5.038789 5.387009 6.121078 2.205387 3.824380 7.103547 5.936310 1.103439 3.279933 6.683029 8.146819 4.864900 4.506447 6.051169 6.226002 4.653328 5.568765 6.833966 2.481634 2.601574 4.869575 4.068677 6.220630 6.042709 6.818430 1.813831 0.000000 1.995700 8.696758 3.449013 4.685045 5.952159 6.297120 7.658700 3.817274 2.205451 8.455906 5.011020 3.279537 1.103530 7.979366 9.881776 4.912527 6.136972 6.826138 6.529104 5.590958 7.672353 8.346841 4.047625 4.868738 2.597764 2.479471 4.644167 4.973079 6.092302 3.636947 3.989980 0.000000 2.080760 7.222987 2.769170 4.163359 5.131742 5.075051 6.364502 3.304906 2.198982 6.955705 4.485296 2.679141 1.104467 6.315749 8.390370 4.775955 5.389040 6.114524 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5.956080 6.820367 6.184219 7.643627 8.818035 7.095433 1.756871 1.777251 0.000000 9.365041 2.774465 7.111692 6.523975 5.064041 4.155562 2.732848 7.278292 8.544693 2.198392 6.875661 8.147766 9.280463 3.499994 1.093236 7.200344 5.166649 4.930358 4.341143 4.789701 3.070936 2.439591 7.934462 6.350607 8.676570 9.170623 7.966379 6.665420 6.539884 7.740986 8.623570 10.359201 8.975936 4.340711 3.870601 3.767492 0.000000 9.648431 2.597540 7.603223 7.268361 5.964878 4.709552 3.481617 7.860404 8.963013 2.175198 7.482885 8.475058 9.493826 2.810617 1.097644 8.118825 6.170474 6.048072 4.736875 5.043243 3.826786 3.676571 8.685758 7.001010 9.018333 9.747721 8.558364 7.021318 7.282198 7.857094 9.001973 10.564269 8.993224 3.755878 3.306497 2.562588 1.761859 0.000000 8.811569 3.375420 6.991078 6.767065 5.369190 4.313802 2.879264 6.925900 8.440425 2.189305 7.338990 7.508718 8.904348 2.785373 1.094045 7.514625 5.265185 5.579061 4.752237 4.565539 2.703836 3.158155 7.682761 5.943467 8.709755 9.144657 8.421621 7.031760 7.258343 6.969464 7.864772 10.004778 8.514592 3.832500 2.710040 3.023857 1.766238 1.767138 0.000000 8.607766 0.971170 6.045971 5.328396 4.225465 3.139675 2.616491 6.736961 7.262242 2.016698 5.133099 7.673955 8.136440 3.214373 2.644250 6.158250 4.872228 4.041437 2.634552 3.873732 3.640073 2.521296 7.464367 6.113500 7.088198 7.963585 6.166458 4.737952 4.709670 7.258188 8.433252 9.128181 7.770457 3.427136 4.116417 3.528262 2.600388 2.895142 3.680568 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0073596 0.2516614 0.2294009</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.93182 -9.92503 -9.91514 -9.91473 -9.88695 -9.88658 -9.87782 -9.87624 -9.87524 -9.87070 -0.94017 -0.92959 -0.83065 -0.72867 -0.70571 -0.69580 -0.66636 -0.62113 -0.61515 -0.60644 -0.57953 -0.54587 -0.51224 -0.51054 -0.48938 -0.44666 -0.43400 -0.41898 -0.41710 -0.40782 -0.40666 -0.40290 -0.39317 -0.37984 -0.36493 -0.36399 -0.35271 -0.34632 -0.33470 -0.32810 -0.32447 -0.32114 -0.31474 -0.31334 -0.30833 -0.30459 -0.29931 -0.28105 -0.27012 -0.26686 -0.25524 -0.24528 -0.20891 -0.19641 -0.16862</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="140">0.05035 0.06285 0.08177 0.08762 0.09427 0.10023 0.10647 0.11051 0.11764 0.12206 0.12304 0.12943 0.13370 0.13896 0.14158 0.14709 0.15095 0.15436 0.15635 0.16198 0.16667 0.17239 0.17827 0.18167 0.18497 0.18877 0.19618 0.20257 0.20692 0.20740 0.21250 0.21521 0.21911 0.22495 0.23503 0.23939 0.24202 0.25226 0.26545 0.26917 0.28148 0.28760 0.29594 0.30686 0.31510 0.32231 0.32595 0.33833 0.34151 0.34555 0.35366 0.35767 0.36717 0.37684 0.38267 0.38594 0.39807 0.41036 0.41866 0.43381 0.43657 0.44672 0.45112 0.46815 0.47311 0.48415 0.49791 0.50568 0.51344 0.53603 0.54754 0.56225 0.58259 0.60021 0.68283 0.68855 0.69369 0.73252 0.75721 0.79242 0.83350 0.85047 0.86521 0.87601 0.88345 0.89714 0.91265 0.92696 0.92817 0.95419 0.96599 0.99004 1.00573 1.00658 1.03158 1.03960 1.05024 1.05732 1.07300 1.07903 1.08660 1.10104 1.12328 1.13233 1.14195 1.14329 1.15765 1.16133 1.16709 1.17387 1.19558 1.21599 1.22340 1.25034 1.26441 1.27415 1.29927 1.32682 1.35125 1.38057 1.49938 1.50794 1.58229 1.71319 1.73288 22.45720 22.49935 22.56239 22.56464 22.60749 22.62563 22.65025 22.65440 22.65902 22.66931 22.68732 22.71467 31.54845 41.54111 41.54283</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-18.74822 -18.74326 -13.99072 -9.94981 -9.93233 -9.93182 -9.92503 -9.91514 -9.91473 -9.88695 -9.88658 -9.87782 -9.87624 -9.87524 -9.87070 -0.94017 -0.92959 -0.83065 -0.72867 -0.70571 -0.69580 -0.66636 -0.62113 -0.61515 -0.60644 -0.57953 -0.54587 -0.51224 -0.51054 -0.48938 -0.44666 -0.43400 -0.41898 -0.41710 -0.40782 -0.40666 -0.40290 -0.39317 -0.37984 -0.36493 -0.36399 -0.35271 -0.34632 -0.33470 -0.32810 -0.32447 -0.32114 -0.31474 -0.31334 -0.30833 -0.30459 -0.29931 -0.28105 -0.27012 -0.26686 -0.25524 -0.24528 -0.20891 -0.19641 -0.16862 0.05035 0.06285 0.08177 0.08762 0.09427 0.10023 0.10647 0.11051 0.11764 0.12206 0.12304 0.12943 0.13370 0.13896 0.14158 0.14709 0.15095 0.15436 0.15635 0.16198 0.16667 0.17239 0.17827 0.18167 0.18497 0.18877 0.19618 0.20257 0.20692 0.20740 0.21250 0.21521 0.21911 0.22495 0.23503 0.23939 0.24202 0.25226 0.26545 0.26917 0.28148 0.28760 0.29594 0.30686 0.31510 0.32231 0.32595 0.33833 0.34151 0.34555 0.35366 0.35767 0.36717 0.37684 0.38267 0.38594 0.39807 0.41036 0.41866 0.43381 0.43657 0.44672 0.45112 0.46815 0.47311 0.48415 0.49791 0.50568 0.51344 0.53603 0.54754 0.56225 0.58259 0.60021 0.68283 0.68855 0.69369 0.73252 0.75721 0.79242 0.83350 0.85047 0.86521 0.87601 0.88345 0.89714 0.91265 0.92696 0.92817 0.95419 0.96599 0.99004 1.00573 1.00658 1.03158 1.03960 1.05024 1.05732 1.07300 1.07903 1.08660 1.10104 1.12328 1.13233 1.14195 1.14329 1.15765 1.16133 1.16709 1.17387 1.19558 1.21599 1.22340 1.25034 1.26441 1.27415 1.29927 1.32682 1.35125 1.38057 1.49938 1.50794 1.58229 1.71319 1.73288 22.45720 22.49935 22.56239 22.56464 22.60749 22.62563 22.65025 22.65440 22.65902 22.66931 22.68732 22.71467 31.54845 41.54111 41.54283</array>
                     <matrix cols="200"
                             dataType="xsd:double"
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                             rows="200">1.13234 0.85942 0.94537 0.88264 1.10042 1.20891 1.12500 0.31967 0.37505 0.28453 1.13229 0.85951 0.94076 0.91450 1.32178 1.00149 1.13987 0.51585 0.21804 0.40954 1.15955 0.83072 0.83710 0.81053 0.98918 0.95221 1.02446 0.18422 0.14582 0.20088 1.17442 0.81407 0.73064 0.56641 0.87059 0.81131 0.88488 0.06253 -0.00536 0.04745 1.17429 0.81413 0.72092 0.65739 0.86514 0.90681 0.88939 0.08569 0.20960 0.16946 1.17423 0.81422 0.71875 0.62551 0.87195 0.91359 0.89153 0.05224 0.19462 0.12704 1.17430 0.81413 0.72293 0.63899 0.87803 0.90559 0.88250 0.07967 0.24848 0.14841 1.17432 0.81417 0.73256 0.61508 0.93636 0.85475 0.84581 0.16661 0.07324 0.12687 1.17432 0.81417 0.73256 0.61745 0.82426 0.90112 0.91216 0.08200 0.11468 0.16074 1.17449 0.81400 0.74813 0.43901 0.89002 0.78671 0.82575 -0.01531 -0.03431 0.02295 1.17420 0.81428 0.72457 0.70512 0.92430 0.90601 0.89761 0.23792 0.22510 0.18938 1.17438 0.81413 0.74599 0.60641 0.78863 0.90731 0.90361 0.10450 0.13264 0.16160 1.17438 0.81413 0.74586 0.60680 0.96253 0.82382 0.81285 0.20081 0.08568 0.10942 1.17420 0.81426 0.72740 0.69179 0.93110 0.89521 0.90585 0.23514 0.17847 0.20104 1.17423 0.81422 0.72776 0.68695 0.88767 0.92036 0.91903 0.17816 0.23575 0.21863 0.51406 0.29503 0.51801 0.27542 0.51516 0.27822 0.51189 0.25284 0.51156 0.24437 0.51472 0.27822 0.51623 0.28837 0.51225 0.28797 0.51327 0.27928 0.51339 0.26880 0.51259 0.29539 0.51756 0.26146 0.51134 0.24437 0.51428 0.26524 0.51540 0.29122 0.51627 0.27318 0.51622 0.27281 0.51540 0.29063 0.51190 0.23958 0.51498 0.28325 0.51229 0.25924 0.51664 0.27523 0.51130 0.25019 0.51436 0.27018 0.49985 0.17466</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1432 -1.5200 -1.8612</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6611</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.1266 -91.6078 -95.5742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0798 -8.2053 -0.3291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3571 5.1617 1.1953 5.0798 -8.2053 -0.3291</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.1379 -3.2065 3.0880 14.0694 -42.9083 -9.8718 -29.1901 6.9909 -0.7432 7.5121</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5175.5055 -1083.0695 -563.9142 86.0219 -119.7169 -38.8936 -9.1221 2.7593 5.9293 -1010.2845 -934.8168 -267.0476 11.7659 19.3376 -9.5029</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.033068"
                                 y3="1.576133"
                                 z3="0.067308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.015558"
                                 y3="-0.607083"
                                 z3="1.149927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.831625"
                                 y3="-0.360291"
                                 z3="-0.033345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.100088"
                                 y3="-1.580585"
                                 z3="-0.513432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.294492"
                                 y3="-1.217039"
                                 z3="-1.098257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.237666"
                                 y3="-0.482074"
                                 z3="-0.119916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.56205"
                                 y3="-0.072403"
                                 z3="-0.798047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.057748"
                                 y3="0.635309"
                                 z3="-1.117189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.136026"
                                 y3="-0.679773"
                                 z3="0.611251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.658907"
                                 y3="0.45937"
                                 z3="0.167226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.955036"
                                 y3="-2.626526"
                                 z3="0.617283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.744074"
                                 y3="1.894957"
                                 z3="-0.564649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.804877"
                                 y3="0.597936"
                                 z3="1.141861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.169191"
                                 y3="1.623711"
                                 z3="1.044611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.925078"
                                 y3="0.856969"
                                 z3="-0.625694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.685056"
                                 y3="-2.059238"
                                 z3="-1.346043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.174103"
                                 y3="-0.611795"
                                 z3="-2.019281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.767434"
                                 y3="-2.164878"
                                 z3="-1.427922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.468306"
                                 y3="-1.128438"
                                 z3="0.74823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.712687"
                                 y3="0.404927"
                                 z3="0.280607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.363672"
                                 y3="0.701207"
                                 z3="-1.568906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.980515"
                                 y3="-0.948359"
                                 z3="-1.342141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.685993"
                                 y3="0.205522"
                                 z3="-1.939287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.089065"
                                 y3="0.935464"
                                 z3="-1.55378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.970511"
                                 y3="-1.359799"
                                 z3="1.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8324"
                                 y3="-1.186805"
                                 z3="-0.105621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.908669"
                                 y3="-3.131111"
                                 z3="0.849882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.5745"
                                 y3="-2.155744"
                                 z3="1.540864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.238501"
                                 y3="-3.408134"
                                 z3="0.307625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.075505"
                                 y3="2.384282"
                                 z3="0.17727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.979225"
                                 y3="2.604172"
                                 z3="-1.37583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.801855"
                                 y3="0.377175"
                                 z3="1.558403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.162656"
                                 y3="1.050596"
                                 z3="1.928636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.359418"
                                 y3="1.290426"
                                 z3="1.713944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.795527"
                                 y3="2.455136"
                                 z3="0.420154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.997093"
                                 y3="1.995669"
                                 z3="1.672797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.281038"
                                 y3="0.018314"
                                 z3="-1.255981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.735072"
                                 y3="1.13542"
                                 z3="0.071008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.725846"
                                 y3="1.716428"
                                 z3="-1.292084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.388726"
                                 y3="-1.376141"
                                 z3="0.645918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25NO2/c1-11(5-4-6-12(2,3)14)13-7-9-15-10-8-13/h11,14H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,6,5,7,8,9,12,13,4,10,3,2,1/E:(2,3)(7,8)(9,10)/rA:40OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s2s7;s4;s1s8;s1s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 8.409451 0.000000 2.933636 5.970811 0.000000 4.347931 5.466653 1.501582 0.000000 5.280921 4.390069 2.527534 1.555326 0.000000 5.661441 3.056928 3.072926 2.612791 1.544960 0.000000 6.852889 2.488607 4.469007 3.970752 2.557760 1.543270 0.000000 2.487986 6.600636 1.488982 2.488337 2.994091 3.619786 4.684575 0.000000 2.487905 7.172210 1.489643 2.494277 3.870339 4.438792 5.901109 2.424795 0.000000 7.773263 1.493393 5.554999 5.222331 3.966243 2.613651 1.554873 5.861810 6.904051 0.000000 5.238234 5.391536 2.515462 1.547110 2.547754 3.154375 4.571279 3.855378 2.923457 5.569001 0.000000 1.470552 7.408954 2.490178 3.845088 4.382024 4.658575 5.663915 1.537224 2.857552 6.602630 5.004142 0.000000 1.470920 7.912733 2.488581 3.847316 5.011696 5.309025 6.689571 2.856076 1.536701 7.528426 4.335198 2.391599 0.000000 7.268420 2.388278 5.486931 5.560733 4.574455 3.085651 2.576977 5.742057 6.726782 1.537959 5.937708 6.134329 7.049773 0.000000 9.013647 2.474572 6.890982 6.500530 5.095797 3.955484 2.545062 7.003611 8.298976 1.545961 6.946615 7.739318 8.910863 2.541840 0.000000 4.552652 6.390275 2.151994 1.124516 2.165481 3.540217 4.720775 2.729809 2.799864 6.098467 2.170114 4.167463 4.212349 6.545460 7.260649 0.000000 5.180847 4.980027 2.833750 2.197657 1.108647 2.180729 2.735808 2.711125 4.228626 4.251125 3.505077 4.112848 5.223845 4.832750 5.164408 2.450472 0.000000 6.267032 4.429711 3.457815 2.159936 1.109392 2.182619 2.827691 3.989893 4.647662 4.218031 2.713463 5.436744 5.928149 5.122037 5.202031 2.456129 1.764599 0.000000 6.167939 2.630905 3.477133 2.897046 2.189796 1.106643 2.168515 4.361611 4.628168 2.767206 2.852017 5.348711 5.562533 3.248873 4.216489 3.898212 3.098548 2.510193 0.000000 4.892791 3.562140 2.675378 2.803375 2.169545 1.105800 2.193509 3.111626 4.012292 2.948904 3.476257 3.857958 4.602977 2.846673 4.332431 3.803586 2.571630 3.086416 1.772242 0.000000 6.660404 3.439826 4.591867 4.279981 2.860539 2.183487 1.109978 4.444924 6.075103 2.179512 5.183344 5.340659 6.738689 2.886234 2.733991 4.905295 2.592494 3.283641 3.085190 2.496845 0.000000 7.586169 2.719960 5.021500 4.211625 2.710422 2.179169 1.112857 5.286086 6.426504 2.172580 4.705757 6.438933 7.389374 3.513934 2.748423 4.796000 2.906500 2.526857 2.586282 3.099636 1.775665 0.000000 2.778419 7.423904 2.163955 2.781786 3.407976 4.379269 5.377883 1.120381 2.737065 6.690261 4.189602 2.178805 3.301419 6.722952 7.751020 2.546164 2.975661 4.219768 5.124490 4.064322 5.087436 5.813548 0.000000 3.421336 5.978851 2.131220 2.722673 2.599039 3.078808 3.862327 1.104107 3.389159 5.072649 4.173638 2.153616 3.841360 5.035680 6.085838 3.060490 2.050926 3.615874 4.012367 2.625406 3.460708 4.489439 1.797668 0.000000 3.420531 7.033527 2.130427 2.730981 4.152928 4.581330 6.114277 3.387796 1.103337 6.995763 2.526659 3.841997 2.152393 6.839103 8.462981 3.168450 4.752131 4.794241 4.502137 4.252188 6.473098 6.592385 3.756981 4.232762 0.000000 2.775607 7.968871 2.165975 2.790502 4.244700 5.118830 6.527659 2.737290 1.120680 7.674895 3.297668 3.300366 2.177675 7.631796 9.007824 2.628854 4.477142 4.885036 5.369353 4.831211 6.640565 6.928322 2.571994 3.758600 1.799199 0.000000 5.223374 6.446488 2.909205 2.217332 3.508965 4.225793 5.662039 4.251766 2.751801 6.659990 1.103687 5.287737 4.193645 6.959232 8.048739 2.453773 4.349366 3.644657 3.927467 4.438372 6.228170 5.785628 4.417784 4.794411 2.154633 2.897249 0.000000 5.297166 4.860022 2.698546 2.197085 2.932793 2.973770 4.432692 4.129800 3.099046 5.162115 1.104284 5.054544 4.263484 5.342824 6.634438 3.094653 3.952065 3.257999 2.420059 3.130836 5.144482 4.733669 4.705893 4.404222 2.525921 3.776727 1.791313 0.000000 6.268924 5.162593 3.455959 2.180918 2.657345 3.305100 4.493628 4.657165 3.991465 5.492457 1.104636 5.929716 5.428037 6.121681 6.762007 2.578111 3.661181 2.360024 2.881725 3.930003 5.213383 4.374275 4.908904 4.801576 3.605166 4.245136 1.777708 1.789484 0.000000 2.120672 6.855318 2.763425 4.141097 4.495928 4.391062 5.337927 2.175971 3.271312 6.048874 5.153375 1.112146 2.666870 5.370064 7.210104 4.713577 4.343047 5.599446 5.022330 3.420898 5.058475 6.243272 3.098307 2.463468 4.058987 3.989909 5.558760 4.972348 6.078130 0.000000 2.061576 8.100530 3.450694 4.667663 5.039436 5.374421 6.180907 2.189163 3.841532 7.144647 5.952314 1.102858 3.323470 6.680034 8.129786 4.839747 4.549720 6.064981 6.182599 4.605504 5.674954 6.938307 2.481329 2.527638 4.876362 4.088134 6.244466 6.078371 6.818607 1.810298 0.000000 2.062013 8.881576 3.449607 4.672088 5.964236 6.326996 7.744810 3.841296 2.188429 8.574767 4.970508 3.323474 1.102818 8.084269 9.980667 4.907785 6.207902 6.811545 6.499090 5.660716 7.824950 8.410439 4.091476 4.876698 2.525822 2.480898 4.602239 4.928135 6.059473 3.656363 4.109893 0.000000 2.120931 7.408174 2.758916 4.140169 5.124073 5.090037 6.439579 3.266548 2.174946 7.070066 4.484915 2.665451 1.111919 6.418897 8.483721 4.751620 5.429876 6.086983 5.252367 4.260419 6.549441 7.241019 3.987755 4.054659 2.462240 3.097212 4.496985 4.138784 5.573027 2.455178 3.656055 1.810399 0.000000 6.607338 2.580979 4.831431 5.017179 4.296484 2.786238 2.865041 5.287329 5.941171 2.184413 5.246978 5.621662 6.229395 1.102188 3.499200 6.077955 4.725570 4.934051 2.752741 2.355905 3.335311 3.838955 6.322917 4.764038 5.957702 6.912749 6.205897 4.529230 5.550079 4.819381 6.306642 7.220945 5.531447 0.000000 6.893973 3.376127 5.435331 5.686339 4.695277 3.368355 2.815490 5.406429 6.711743 2.189174 6.318930 5.654275 6.894592 1.104916 2.860581 6.601110 4.714741 5.373367 3.835512 2.925928 2.686844 3.837146 6.377679 4.614746 6.992207 7.580870 7.315756 5.820077 6.602721 4.877599 6.049424 7.958250 6.304617 1.794612 0.000000 8.199823 2.654817 6.514247 6.599276 5.631117 4.119158 3.527228 6.804094 7.691960 2.177459 6.855828 7.103495 7.943947 1.103807 2.727793 7.605424 5.919929 6.111898 4.124273 3.905890 3.853872 4.334810 7.804832 6.115868 7.736290 8.636658 7.863783 6.176658 7.000359 6.266105 7.637631 8.947295 7.226383 1.783547 1.795545 0.000000 9.535747 2.789436 7.226905 6.620168 5.139710 4.229644 2.758773 7.365985 8.649905 2.202580 7.028009 8.270560 9.414854 3.511399 1.107841 7.269855 5.201966 5.016823 4.457446 4.835329 3.012522 2.496855 7.998471 6.442675 8.796968 9.264469 8.126834 6.843698 6.682119 7.859437 8.656383 10.474458 9.083136 4.355983 3.863328 3.759812 0.000000 9.778078 2.675278 7.713815 7.378189 6.041619 4.783242 3.504592 7.898732 9.071007 2.185581 7.694687 8.536795 9.614897 2.787486 1.104092 8.201961 6.192451 6.149487 4.877394 5.079558 3.774148 3.731851 8.707487 7.017747 9.162657 9.846849 8.788442 7.266563 7.508891 7.910504 8.954861 10.668370 9.089969 3.757433 3.241061 2.515219 1.793035 0.000000 8.864886 3.444797 6.992682 6.739295 5.317865 4.286582 2.850614 6.871430 8.436438 2.201849 7.401307 7.507379 8.941384 2.809255 1.105639 7.440310 5.164087 5.545449 4.782019 4.505423 2.585956 3.185871 7.591907 5.872953 8.734654 9.114824 8.491374 7.149334 7.311972 6.990237 7.756495 10.034738 8.546626 3.849371 2.683949 3.065872 1.786934 1.792798 0.000000 8.943004 0.992335 6.339252 5.613641 4.453112 3.363783 2.668616 6.979363 7.556985 2.032457 5.488175 7.939924 8.442634 3.262719 2.625157 6.428480 5.044854 4.246961 2.932691 4.101088 3.649885 2.473547 7.696531 6.339431 7.404608 8.257576 6.540543 5.103168 5.065043 7.493110 8.614932 9.400719 8.034786 3.517008 4.155471 3.546401 2.521497 2.907080 3.665171 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9979140 0.2429042 0.2210602</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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 9870 NPrTT= 48595 LenC2= 8983 LenP2D= 28878.</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= 200 RedAO= T EigKep= 2.21D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40.</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">-676.157347684735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.264501859241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107154174506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.520450895290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255949036049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.527194500500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006743605210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532598915194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005404414694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532653655019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054739825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532664587051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010932032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532682251692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017664641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532682667295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000415603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532682699224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532682782214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532682787338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532682787499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532682787493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.532682787525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-676.532682788</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.734854491388e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.765718819640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.321045495509e+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=206216280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141030 IEndB=      141030 NGot=   939524096 MDV=   737368017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368017 LenY=   737327576</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=  20100 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">4.49767002e-01 -5.98010378e-01 -7.32247120e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017618499 0.007645390 -0.004882687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000490353 -0.005248480 0.027120056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006920488 -0.007629585 -0.010994008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001525004 0.002832593 0.000542134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002406 0.000550545 -0.001787035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002642466 0.002098114 0.003862752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002927212 0.004071685 0.001889455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011949554 0.006024842 0.006535688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008776727 0.001853385 0.011611202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004730905 0.004640310 -0.010034798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461445 -0.000212184 0.003490875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001497378 0.002245601 -0.009567744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007670300 -0.005727928 0.001506703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003724641 0.002347088 0.003706953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002733079 0.007071493 0.002274316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947144 0.002032564 0.001022795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001424017 -0.001088323 -0.000884322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185443 -0.001594686 0.000107330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001110437 0.000686666 -0.002605598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467211 -0.001956593 -0.002506505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000724852 0.001878129 -0.001178113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002901725 -0.003498820 -0.000441533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003460259 -0.002946263 -0.001021375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005416854 0.000973700 0.002673488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001055155 0.003650870 -0.002591835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001806958 -0.000450702 -0.004635102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005045560 -0.003871962 0.001249995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000846456 0.002956947 0.002259101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003376938 -0.004253494 -0.003613834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006786124 0.000765935 0.000102529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006934978 0.000927732 -0.002520446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389000 -0.004807051 0.005315240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003889929 -0.002785255 0.004765374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002417791 -0.001703582 0.000298871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001946015 0.005867927 -0.005185889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005300247 0.000502964 0.000995913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000163785 -0.007671397 -0.005667994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002257020 0.001220335 0.004519912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257004 0.006141842 -0.005145050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005589509 -0.013540353 -0.010586813</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027120056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005347367</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540296771788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540341072737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044300949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540339510828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001561909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540341768025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002257196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540341793352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540341797291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540341797323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540341797342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-676.540341797</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.730456948596e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.743039121684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.309951727794e+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=206216280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141030 IEndB=      141030 NGot=   939524096 MDV=   737368017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368017 LenY=   737327576</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.730456948596D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1994.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T00:18:24.000+01:00</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.233340 -0.453631 -0.134656 0.043045 -0.492831 -0.383665 -0.493027 -0.339776 -0.333459 0.348563 -0.798486 -0.339210 -0.336283 -0.754444 -0.762769 0.190911 0.206571 0.206625 0.235262 0.244079 0.207062 0.195404 0.199781 0.207451 0.217807 0.192026 0.220982 0.244285 0.220480 0.193382 0.210553 0.210979 0.193969 0.248520 0.201768 0.228470 0.208128 0.238512 0.215465 0.325497</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.13242 0.85935 0.94997 0.90111 1.07798 1.19787 1.12610 0.31732 0.37717 0.30408 1.13239 0.85942 0.94626 0.93045 1.29181 1.01592 1.11760 0.49951 0.25800 0.40640 1.15945 0.83083 0.83076 0.78774 0.99532 0.95417 1.04417 0.17609 0.13366 0.20769 1.17443 0.81407 0.73002 0.57132 0.86825 0.81104 0.88485 0.06128 -0.00521 0.05390 1.17431 0.81413 0.72100 0.65937 0.86036 0.90562 0.88731 0.07946 0.20194 0.17313 1.17425 0.81422 0.71999 0.62817 0.86415 0.91420 0.89120 0.04977 0.19126 0.13297 1.17433 0.81415 0.72327 0.63705 0.87204 0.90156 0.87838 0.06416 0.23365 0.15240 1.17431 0.81418 0.73268 0.61112 0.93612 0.85429 0.84976 0.16909 0.06893 0.13461 1.17431 0.81418 0.73260 0.61285 0.82346 0.90149 0.91537 0.08481 0.11186 0.16297 1.17456 0.81397 0.74522 0.47194 0.87707 0.78415 0.81216 -0.00312 -0.01077 0.02832 1.17423 0.81429 0.72348 0.71165 0.91982 0.89656 0.89586 0.23461 0.21886 0.19164 1.17441 0.81413 0.74314 0.61997 0.76965 0.90576 0.91160 0.09553 0.13686 0.16051 1.17441 0.81413 0.74297 0.62137 0.95638 0.81819 0.81272 0.19246 0.08395 0.11461 1.17423 0.81428 0.72631 0.69895 0.92737 0.88611 0.90353 0.22932 0.17503 0.19874 1.17426 0.81425 0.72624 0.69469 0.88526 0.91194 0.91051 0.18101 0.22507 0.21143 0.51406 0.30051 0.51712 0.27707 0.51405 0.28431 0.51258 0.25445 0.51349 0.25089 0.51292 0.29078 0.51347 0.29808 0.50923 0.29774 0.51627 0.27150 0.51623 0.26139 0.50933 0.30540 0.51363 0.26680 0.50912 0.25288 0.51075 0.27338 0.51194 0.29888 0.51603 0.27182 0.51604 0.27153 0.51195 0.29772 0.51071 0.24169 0.50994 0.29294 0.50976 0.26582 0.51082 0.28741 0.50867 0.25563 0.50951 0.27803 0.49195 0.18616</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.243389 -0.457762 -0.119873 0.036055 -0.476632 -0.380196 -0.450970 -0.345098 -0.333913 0.306493 -0.781017 -0.331568 -0.331191 -0.733864 -0.734661 0.185436 0.205812 0.201637 0.232973 0.235611 0.196296 0.188457 0.193025 0.212222 0.222386 0.185268 0.219569 0.237996 0.215872 0.189177 0.212151 0.212422 0.190326 0.247603 0.197118 0.224422 0.201764 0.235698 0.212461 0.321886</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">5.39769515e-01 -5.47403943e-01 -7.63468709e-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">1.3720 -1.3914 -1.9405</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7539</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9933 -9.4097 -0.5097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4509 5.2749 1.1761 5.9933 -9.4097 -0.5097</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.3723 -3.4196 1.4277 15.3894 -46.2246 -11.2751 -30.9740 7.2607 -2.3720 8.3601</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5366.8803 -1107.9074 -555.5223 97.7938 -148.0976 -39.1800 -8.3889 -5.7058 5.3472 -1048.7442 -973.1947 -270.0059 11.7847 19.1625 -8.7738</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">-676.5403418</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.661E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.057E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.7961029,3.9217241,0.8743788,4.4558656,-6.9958927,-0.3789685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H25N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5397695 -0.5474039 -0.7634687</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="-4.0330682"
                        y3="1.57613258"
                        z3="0.06730795">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000022401 -0.000002358 0.000010904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000042984 0.000037443 0.000013611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020192 0.000018404 0.000024448</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000036494 0.000029384 -0.000053734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008506 -0.000030521 0.000043067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000055670 -0.000044335 0.000068597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021665 0.000024304 0.000011113</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005432 0.000024669 -0.000003069</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003349 -0.000008937 0.000013049</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002955 0.000005394 0.000007473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000017586 -0.000013362 0.000002516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012847 0.000001580 -0.000010597</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000016425 -0.000000071 -0.000018250</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001058 -0.000003509 0.000007935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006469 0.000000746 -0.000000344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008051 -0.000006059 0.000002918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000012422 0.000001663 -0.000016470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007693 0.000016987 0.000005345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003585 -0.000020332 -0.000011148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000007829 0.000015674 0.000018776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008424 0.000012276 -0.000010642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000030225 -0.000028814 -0.000015373</array>
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                  </atom>
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                        id="a2"
                        x3="4.01555762"
                        y3="-0.60708338"
                        z3="1.14992666"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.83162512"
                        y3="-0.36029062"
                        z3="-0.03334534"/>
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                        x3="-1.10008783"
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                        y3="-0.48207419"
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                        y3="-0.07240334"
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                        x3="-2.05774813"
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                        id="a37"
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                        y3="0.01831362"
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                        id="a38"
                        x3="5.73507205"
                        y3="1.13542032"
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                        y3="1.71642752"
                        z3="-1.29208368"/>
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                        id="a40"
                        x3="4.38872583"
                        y3="-1.37614131"
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H25NO2/c1-11(5-4-6-12(2,3)14)13-7-9-15-10-8-13/h11,14H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,6,5,7,8,9,12,13,4,10,3,2,1/E:(2,3)(7,8)(9,10)/rA:40OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s2s7;s4;s1s8;s1s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H25NO2)]</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">
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                        z3="-0.03335"/>
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                        id="a5"
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                        id="a10"
                        x3="3.65891"
                        y3="0.45937"
                        z3="0.16723"/>
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                        id="a11"
                        x3="-0.95504"
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                        z3="0.61728"/>
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                        id="a12"
                        x3="-2.74407"
                        y3="1.89496"
                        z3="-0.56465"/>
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                        x3="-3.80488"
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                        z3="1.14186"/>
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                        x3="4.92508"
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                        z3="0.28061"/>
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                        z3="-1.56891"/>
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                        id="a22"
                        x3="2.98052"
                        y3="-0.94836"
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                        x3="-2.68599"
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                  <atom elementType="H"
                        id="a36"
                        x3="3.99709"
                        y3="1.99567"
                        z3="1.6728"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.28104"
                        y3="0.01831"
                        z3="-1.25598"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.73507"
                        y3="1.13542"
                        z3="0.07101"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.72585"
                        y3="1.71643"
                        z3="-1.29208"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.38873"
                        y3="-1.37614"
                        z3="0.64592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <formula concise="C12H25NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H25NO2/c1-11(5-4-6-12(2,3)14)13-7-9-15-10-8-13/h11,14H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,6,5,7,8,9,12,13,4,10,3,2,1/E:(2,3)(7,8)(9,10)/rA:40OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s2s7;s4;s1s8;s1s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27168.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=000216096-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000133 0.000037 0.034126 0.011107</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.372346e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1083.5013555902</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-4.033068"
                                 y3="1.576133"
                                 z3="0.067308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.015558"
                                 y3="-0.607083"
                                 z3="1.149927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.831625"
                                 y3="-0.360291"
                                 z3="-0.033345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.100088"
                                 y3="-1.580585"
                                 z3="-0.513432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.294492"
                                 y3="-1.217039"
                                 z3="-1.098257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.237666"
                                 y3="-0.482074"
                                 z3="-0.119916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.56205"
                                 y3="-0.072403"
                                 z3="-0.798047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.057748"
                                 y3="0.635309"
                                 z3="-1.117189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.136026"
                                 y3="-0.679773"
                                 z3="0.611251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.658907"
                                 y3="0.45937"
                                 z3="0.167226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.955036"
                                 y3="-2.626526"
                                 z3="0.617283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.744074"
                                 y3="1.894957"
                                 z3="-0.564649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.804877"
                                 y3="0.597936"
                                 z3="1.141861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.169191"
                                 y3="1.623711"
                                 z3="1.044611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.925078"
                                 y3="0.856969"
                                 z3="-0.625694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.685056"
                                 y3="-2.059238"
                                 z3="-1.346043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.174103"
                                 y3="-0.611795"
                                 z3="-2.019281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.767434"
                                 y3="-2.164878"
                                 z3="-1.427922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.468306"
                                 y3="-1.128438"
                                 z3="0.74823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.712687"
                                 y3="0.404927"
                                 z3="0.280607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.363672"
                                 y3="0.701207"
                                 z3="-1.568906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.980515"
                                 y3="-0.948359"
                                 z3="-1.342141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.685993"
                                 y3="0.205522"
                                 z3="-1.939287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.089065"
                                 y3="0.935464"
                                 z3="-1.55378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.970511"
                                 y3="-1.359799"
                                 z3="1.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8324"
                                 y3="-1.186805"
                                 z3="-0.105621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.908669"
                                 y3="-3.131111"
                                 z3="0.849882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.5745"
                                 y3="-2.155744"
                                 z3="1.540864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.238501"
                                 y3="-3.408134"
                                 z3="0.307625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.075505"
                                 y3="2.384282"
                                 z3="0.17727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.979225"
                                 y3="2.604172"
                                 z3="-1.37583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.801855"
                                 y3="0.377175"
                                 z3="1.558403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.162656"
                                 y3="1.050596"
                                 z3="1.928636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.359418"
                                 y3="1.290426"
                                 z3="1.713944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.795527"
                                 y3="2.455136"
                                 z3="0.420154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.997093"
                                 y3="1.995669"
                                 z3="1.672797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.281038"
                                 y3="0.018314"
                                 z3="-1.255981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.735072"
                                 y3="1.13542"
                                 z3="0.071008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.725846"
                                 y3="1.716428"
                                 z3="-1.292084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.388726"
                                 y3="-1.376141"
                                 z3="0.645918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25NO2/c1-11(5-4-6-12(2,3)14)13-7-9-15-10-8-13/h11,14H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,6,5,7,8,9,12,13,4,10,3,2,1/E:(2,3)(7,8)(9,10)/rA:40OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s2s7;s4;s1s8;s1s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 8.409452 0.000000 2.933636 5.970811 0.000000 4.347930 5.466654 1.501582 0.000000 5.280921 4.390069 2.527534 1.555326 0.000000 5.661440 3.056929 3.072926 2.612791 1.544960 0.000000 6.852889 2.488608 4.469008 3.970752 2.557760 1.543271 0.000000 2.487986 6.600636 1.488982 2.488337 2.994092 3.619786 4.684575 0.000000 2.487905 7.172211 1.489642 2.494277 3.870339 4.438792 5.901109 2.424795 0.000000 7.773263 1.493393 5.554999 5.222331 3.966243 2.613652 1.554873 5.861810 6.904051 0.000000 5.238234 5.391536 2.515461 1.547110 2.547754 3.154375 4.571280 3.855377 2.923457 5.569001 0.000000 1.470552 7.408954 2.490179 3.845088 4.382025 4.658575 5.663915 1.537224 2.857552 6.602630 5.004141 0.000000 1.470920 7.912733 2.488580 3.847315 5.011695 5.309025 6.689571 2.856075 1.536701 7.528425 4.335197 2.391598 0.000000 7.268419 2.388278 5.486931 5.560733 4.574455 3.085651 2.576977 5.742056 6.726782 1.537958 5.937708 6.134329 7.049773 0.000000 9.013647 2.474572 6.890982 6.500531 5.095797 3.955484 2.545062 7.003610 8.298976 1.545961 6.946616 7.739318 8.910862 2.541840 0.000000 4.552652 6.390275 2.151994 1.124516 2.165481 3.540217 4.720776 2.729809 2.799864 6.098468 2.170114 4.167464 4.212349 6.545461 7.260650 0.000000 5.180846 4.980028 2.833750 2.197657 1.108647 2.180730 2.735808 2.711125 4.228625 4.251125 3.505077 4.112848 5.223844 4.832750 5.164409 2.450472 0.000000 6.267032 4.429711 3.457815 2.159937 1.109393 2.182619 2.827692 3.989894 4.647662 4.218032 2.713464 5.436744 5.928149 5.122037 5.202032 2.456129 1.764600 0.000000 6.167939 2.630906 3.477133 2.897046 2.189795 1.106643 2.168515 4.361611 4.628168 2.767207 2.852017 5.348711 5.562533 3.248873 4.216489 3.898212 3.098548 2.510193 0.000000 4.892792 3.562140 2.675378 2.803375 2.169545 1.105799 2.193509 3.111627 4.012293 2.948903 3.476256 3.857958 4.602977 2.846673 4.332431 3.803587 2.571630 3.086416 1.772241 0.000000 6.660403 3.439826 4.591867 4.279981 2.860539 2.183487 1.109977 4.444924 6.075102 2.179512 5.183344 5.340659 6.738688 2.886234 2.733992 4.905295 2.592494 3.283641 3.085190 2.496844 0.000000 7.586169 2.719961 5.021500 4.211625 2.710422 2.179169 1.112857 5.286086 6.426504 2.172580 4.705757 6.438933 7.389373 3.513933 2.748423 4.796000 2.906500 2.526857 2.586282 3.099635 1.775665 0.000000 2.778418 7.423904 2.163956 2.781786 3.407976 4.379269 5.377883 1.120381 2.737064 6.690261 4.189601 2.178806 3.301418 6.722952 7.751020 2.546164 2.975660 4.219769 5.124490 4.064323 5.087436 5.813548 0.000000 3.421336 5.978851 2.131220 2.722673 2.599038 3.078808 3.862327 1.104107 3.389159 5.072649 4.173638 2.153616 3.841359 5.035679 6.085838 3.060490 2.050925 3.615875 4.012367 2.625406 3.460708 4.489439 1.797668 0.000000 3.420531 7.033527 2.130427 2.730981 4.152928 4.581329 6.114277 3.387796 1.103337 6.995763 2.526659 3.841997 2.152393 6.839103 8.462981 3.168450 4.752131 4.794242 4.502137 4.252187 6.473097 6.592385 3.756981 4.232762 0.000000 2.775608 7.968872 2.165975 2.790502 4.244700 5.118830 6.527659 2.737290 1.120680 7.674895 3.297667 3.300366 2.177675 7.631796 9.007825 2.628854 4.477142 4.885036 5.369353 4.831211 6.640565 6.928322 2.571994 3.758600 1.799199 0.000000 5.223374 6.446488 2.909204 2.217332 3.508965 4.225793 5.662040 4.251766 2.751801 6.659991 1.103687 5.287737 4.193644 6.959232 8.048739 2.453773 4.349366 3.644657 3.927466 4.438372 6.228169 5.785628 4.417784 4.794411 2.154633 2.897249 0.000000 5.297166 4.860022 2.698546 2.197085 2.932793 2.973770 4.432692 4.129800 3.099046 5.162116 1.104285 5.054544 4.263484 5.342824 6.634438 3.094653 3.952065 3.257999 2.420058 3.130836 5.144482 4.733670 4.705893 4.404221 2.525921 3.776727 1.791313 0.000000 6.268924 5.162594 3.455959 2.180918 2.657345 3.305100 4.493629 4.657165 3.991465 5.492457 1.104636 5.929716 5.428037 6.121681 6.762007 2.578112 3.661181 2.360024 2.881725 3.930003 5.213382 4.374275 4.908904 4.801576 3.605166 4.245137 1.777708 1.789484 0.000000 2.120672 6.855317 2.763425 4.141096 4.495928 4.391061 5.337927 2.175970 3.271311 6.048873 5.153374 1.112145 2.666870 5.370064 7.210104 4.713576 4.343046 5.599446 5.022329 3.420897 5.058475 6.243272 3.098307 2.463467 4.058986 3.989908 5.558759 4.972348 6.078130 0.000000 2.061576 8.100531 3.450695 4.667663 5.039437 5.374421 6.180907 2.189163 3.841533 7.144648 5.952314 1.102858 3.323470 6.680034 8.129786 4.839747 4.549720 6.064982 6.182600 4.605505 5.674954 6.938308 2.481328 2.527639 4.876363 4.088135 6.244466 6.078372 6.818608 1.810299 0.000000 2.062013 8.881576 3.449606 4.672088 5.964236 6.326996 7.744809 3.841295 2.188429 8.574767 4.970507 3.323473 1.102818 8.084269 9.980667 4.907785 6.207902 6.811545 6.499090 5.660716 7.824950 8.410439 4.091476 4.876698 2.525821 2.480897 4.602238 4.928135 6.059473 3.656363 4.109893 0.000000 2.120931 7.408174 2.758916 4.140169 5.124073 5.090037 6.439580 3.266548 2.174946 7.070066 4.484915 2.665451 1.111919 6.418898 8.483722 4.751620 5.429876 6.086983 5.252367 4.260419 6.549441 7.241019 3.987755 4.054659 2.462240 3.097212 4.496984 4.138784 5.573027 2.455178 3.656055 1.810398 0.000000 6.607338 2.580980 4.831431 5.017179 4.296484 2.786239 2.865041 5.287329 5.941172 2.184413 5.246979 5.621661 6.229394 1.102188 3.499200 6.077955 4.725570 4.934051 2.752742 2.355905 3.335311 3.838955 6.322917 4.764037 5.957702 6.912749 6.205897 4.529229 5.550079 4.819381 6.306643 7.220945 5.531448 0.000000 6.893972 3.376126 5.435331 5.686338 4.695276 3.368354 2.815489 5.406429 6.711743 2.189173 6.318930 5.654274 6.894591 1.104916 2.860581 6.601110 4.714740 5.373367 3.835512 2.925928 2.686843 3.837145 6.377679 4.614745 6.992207 7.580870 7.315756 5.820076 6.602721 4.877598 6.049424 7.958250 6.304617 1.794612 0.000000 8.199823 2.654817 6.514248 6.599276 5.631118 4.119159 3.527228 6.804094 7.691961 2.177459 6.855828 7.103495 7.943947 1.103808 2.727793 7.605425 5.919929 6.111899 4.124274 3.905890 3.853873 4.334811 7.804833 6.115868 7.736290 8.636659 7.863783 6.176658 7.000360 6.266105 7.637632 8.947295 7.226384 1.783547 1.795546 0.000000 9.535747 2.789436 7.226905 6.620168 5.139710 4.229644 2.758773 7.365984 8.649904 2.202580 7.028009 8.270559 9.414853 3.511399 1.107841 7.269856 5.201966 5.016823 4.457446 4.835329 3.012522 2.496855 7.998471 6.442675 8.796968 9.264469 8.126834 6.843697 6.682119 7.859436 8.656383 10.474458 9.083136 4.355983 3.863327 3.759812 0.000000 9.778078 2.675278 7.713815 7.378188 6.041619 4.783242 3.504592 7.898732 9.071007 2.185581 7.694686 8.536795 9.614897 2.787486 1.104092 8.201962 6.192451 6.149487 4.877394 5.079557 3.774148 3.731851 8.707487 7.017746 9.162657 9.846850 8.788442 7.266563 7.508891 7.910503 8.954862 10.668370 9.089969 3.757433 3.241061 2.515219 1.793034 0.000000 8.864886 3.444798 6.992683 6.739295 5.317866 4.286582 2.850614 6.871430 8.436439 2.201849 7.401307 7.507379 8.941384 2.809255 1.105640 7.440311 5.164088 5.545450 4.782020 4.505423 2.585956 3.185871 7.591908 5.872953 8.734654 9.114825 8.491375 7.149334 7.311973 6.990236 7.756495 10.034738 8.546627 3.849372 2.683949 3.065873 1.786934 1.792799 0.000000 8.943004 0.992335 6.339252 5.613641 4.453113 3.363783 2.668616 6.979363 7.556985 2.032457 5.488176 7.939924 8.442634 3.262719 2.625157 6.428480 5.044855 4.246961 2.932691 4.101087 3.649885 2.473547 7.696531 6.339431 7.404608 8.257577 6.540543 5.103168 5.065044 7.493110 8.614932 9.400719 8.034786 3.517009 4.155471 3.546401 2.521497 2.907079 3.665172 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H25NO2</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="-4.104725"
                                 y3="-1.589081"
                                 z3="-0.106394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.935758"
                                 y3="0.648162"
                                 z3="-1.138021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.908147"
                                 y3="0.349215"
                                 z3="0.049411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.178757"
                                 y3="1.55605"
                                 z3="0.56544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.218051"
                                 y3="1.178352"
                                 z3="1.1358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.160997"
                                 y3="0.476509"
                                 z3="0.133219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.487935"
                                 y3="0.049636"
                                 z3="0.795563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.129281"
                                 y3="-0.680008"
                                 z3="1.10244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.214792"
                                 y3="0.684959"
                                 z3="-0.582244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.58406"
                                 y3="-0.449105"
                                 z3="-0.188001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.038928"
                                 y3="2.63682"
                                 z3="-0.53271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.813516"
                                 y3="-1.923818"
                                 z3="0.512681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.881457"
                                 y3="-0.577534"
                                 z3="-1.150678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.095471"
                                 y3="-1.587087"
                                 z3="-1.099919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.853006"
                                 y3="-0.867615"
                                 z3="0.589573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.763148"
                                 y3="2.007171"
                                 z3="1.413682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.10127"
                                 y3="0.544614"
                                 z3="2.037929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.689231"
                                 y3="2.116818"
                                 z3="1.493604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.388037"
                                 y3="1.150009"
                                 z3="-0.71502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.637466"
                                 y3="-0.399098"
                                 z3="-0.293419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.293277"
                                 y3="-0.747957"
                                 z3="1.54256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.905298"
                                 y3="0.90948"
                                 z3="1.365586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.756844"
                                 y3="-0.277521"
                                 z3="1.938755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.158859"
                                 y3="-0.990908"
                                 z3="1.527497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.052932"
                                 y3="1.391461"
                                 z3="-1.414115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.910917"
                                 y3="1.167723"
                                 z3="0.151427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.994388"
                                 y3="3.145789"
                                 z3="-0.747586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.659189"
                                 y3="2.195828"
                                 z3="-1.471203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.323765"
                                 y3="3.410407"
                                 z3="-0.200556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.145298"
                                 y3="-2.388184"
                                 z3="-0.245419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.045027"
                                 y3="-2.658392"
                                 z3="1.302049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.879922"
                                 y3="-0.346685"
                                 z3="-1.55809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.239781"
                                 y3="-1.003938"
                                 z3="-1.952424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.28336"
                                 y3="-1.235453"
                                 z3="-1.756918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.725358"
                                 y3="-2.438413"
                                 z3="-0.50067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.922963"
                                 y3="-1.937229"
                                 z3="-1.741049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.20815"
                                 y3="-0.047885"
                                 z3="1.244727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.662195"
                                 y3="-1.122226"
                                 z3="-0.117113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.657489"
                                 y3="-1.747789"
                                 z3="1.229499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.308015"
                                 y3="1.402276"
                                 z3="-0.611272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H25NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25NO2/c1-11(5-4-6-12(2,3)14)13-7-9-15-10-8-13/h11,14H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,6,5,7,8,9,12,13,4,10,3,2,1/E:(2,3)(7,8)(9,10)/rA:40OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s2s7;s4;s1s8;s1s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9979140 0.2429042 0.2210602</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= 9870 NPrTT= 48595 LenC2= 8983 LenP2D= 28878.</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= 200 RedAO= T EigKep= 2.21D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 198 198 198 198 198 MxSgAt= 40 MxSgA2= 40.</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">-676.177535193733</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.277749284312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100214090579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.525423378670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247674094358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.533922459112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008499080442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540150991709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006228532597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540207365026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056373317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540221340410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013975384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540306744887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085404478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540307067259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540307164054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540307254803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540307262718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540307262809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540307262835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-676.540307262854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-676.540307263</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.730458682500e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.743039320067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.309951788963e+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=206216620.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141370 IEndB=      141370 NGot=   939524096 MDV=   737367677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367677 LenY=   737327236</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=  20100 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523492 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=206086802.</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= 20100 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 1.21D+02 1.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 1.41D+01 7.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 3.89D-02 3.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 7.10D-06 2.57D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 2.94D-10 1.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.29D-14 1.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 531 with 123 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 142.13 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">159.626 0.840 140.353 6.641 -2.595 126.396</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">220.192 4.846 222.725 4.489 -7.431 216.470</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">PT2558S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T00:29:22.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.75339 -18.74720 -13.98881 -9.95389 -9.93513 -9.93420 -9.92720 -9.91653 -9.91557 -9.89071 -9.88964 -9.88429 -9.88192 -9.87912 -9.87571 -0.92782 -0.91400 -0.83402 -0.72728 -0.70523 -0.69422 -0.66567 -0.61913 -0.61540 -0.60936 -0.57574 -0.54694 -0.51271 -0.50128 -0.48864 -0.44562 -0.43010 -0.41642 -0.41542 -0.40863 -0.40640 -0.39841 -0.39204 -0.38098 -0.36601 -0.36153 -0.35258 -0.34835 -0.33411 -0.32786 -0.32437 -0.32219 -0.31727 -0.31033 -0.30773 -0.30393 -0.30053 -0.28094 -0.27307 -0.27007 -0.25940 -0.25189 -0.20988 -0.19788 -0.16524</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">0.04444 0.05766 0.07892 0.08717 0.09240 0.09758 0.10280 0.10844 0.11180 0.11801 0.12054 0.12394 0.13149 0.13481 0.14048 0.14537 0.14805 0.15043 0.15392 0.15863 0.16558 0.17013 0.17699 0.18000 0.18175 0.18646 0.19080 0.19553 0.20163 0.20348 0.20806 0.21080 0.21584 0.22126 0.22989 0.23280 0.23594 0.24856 0.26086 0.26377 0.27992 0.28273 0.28980 0.30202 0.31401 0.32023 0.32533 0.33143 0.33716 0.34342 0.34618 0.35081 0.36257 0.37636 0.38083 0.38363 0.39002 0.40516 0.40969 0.42886 0.43465 0.44155 0.44652 0.46496 0.47222 0.47957 0.49350 0.50312 0.50446 0.52683 0.53743 0.55744 0.57475 0.59333 0.67886 0.68298 0.69581 0.73593 0.75803 0.78848 0.82097 0.84807 0.86348 0.86895 0.87892 0.89173 0.90992 0.92047 0.92263 0.95073 0.96200 0.98242 1.00014 1.00403 1.02613 1.03420 1.04302 1.06077 1.06619 1.07133 1.07958 1.10041 1.11591 1.12041 1.13545 1.13682 1.14449 1.15001 1.15044 1.15764 1.18813 1.21289 1.21727 1.23698 1.24954 1.26437 1.28716 1.31986 1.33414 1.36715 1.49992 1.51469 1.57980 1.69865 1.71805 22.45558 22.49737 22.56149 22.56363 22.60584 22.62162 22.64151 22.65027 22.65166 22.66539 22.68248 22.70680 31.55097 41.52900 41.53035</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.243401 -0.457788 -0.119873 0.036093 -0.476695 -0.380048 -0.451105 -0.345130 -0.333886 0.306570 -0.781013 -0.331491 -0.331227 -0.733829 -0.734634 0.185428 0.205824 0.201638 0.232938 0.235586 0.196317 0.188467 0.193016 0.212234 0.222378 0.185252 0.219567 0.237987 0.215870 0.189156 0.212138 0.212431 0.190324 0.247580 0.197103 0.224421 0.201761 0.235701 0.212460 0.321878</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.243401 -0.135910 -0.119873 0.221521 -0.069233 0.088477 -0.066321 0.060120 0.073744 0.306570 -0.107588 0.069803 0.071528 -0.064725 -0.084712</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">5.39838342e-01 5.25069755e-01 7.78850593e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.59625968e+02 8.39584081e-01 1.40352790e+02 6.64116385e+00 -2.59472344e+00 1.26396275e+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">-13.7497 -8.8507 -4.4323 -0.0008 -0.0007 -0.0003 26.2687 30.0269 32.8623</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">26.1895 29.7936 32.7826 73.7310 97.9018 114.0278 134.7017 193.1253 200.7775 218.6608 237.0082 241.4963 258.2051 270.8542 296.8137 311.8901 338.8094 344.7527 352.4715 392.8062 400.1652 426.8218 433.8431 460.4697 466.5401 514.4529 573.5134 606.4661 723.6126 741.1639 748.4414 812.3096 825.8583 843.6697 855.5852 884.8041 910.4724 918.5760 930.8657 951.1137 977.3624 990.3611 1004.3279 1026.8188 1047.6157 1053.0902 1059.6284 1081.6932 1087.3307 1092.8550 1107.9772 1122.5606 1130.1792 1170.1857 1174.0944 1190.7416 1199.0838 1219.1024 1244.1842 1256.8551 1265.6720 1266.7313 1284.0105 1293.8262 1311.6368 1328.3327 1337.7266 1340.2206 1349.2107 1353.8349 1364.9183 1373.9478 1375.2058 1382.4832 1385.0850 1393.1336 1443.5700 1445.6443 1448.0762 1450.7764 1458.6463 1460.6764 1463.9295 1470.9368 1473.9940 1480.1155 1487.1452 1490.2361 1492.3964 2807.2103 2849.7577 2862.4012 2937.6027 2947.8809 2952.7346 2968.8641 2969.7186 2988.5197 2994.3849 2995.4727 2996.5638 3009.6965 3046.4226 3055.2517 3058.9465 3062.1814 3076.3473 3079.6377 3081.0916 3085.1633 3091.3383 3093.3138 3104.6067 3537.5450</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.1739 3.3116 3.0151 3.4996 3.2716 2.8659 1.9523 2.7697 1.0746 1.9872 1.2256 1.6348 1.4659 2.6267 2.5792 1.2463 1.8611 2.9165 2.7192 1.9213 2.2051 2.6984 2.6385 3.1312 2.8768 3.1960 2.1732 2.5978 2.2655 3.6115 1.2718 3.5385 1.5900 1.5866 2.8922 2.4912 2.3700 1.6955 1.6390 1.9218 1.7318 1.4739 1.6547 2.1739 1.8581 1.9933 2.1884 2.9001 2.1467 1.9090 2.0392 1.8598 3.0167 2.0569 2.1819 1.3482 1.2985 2.1219 1.4425 1.3529 1.2616 1.3115 1.1307 1.1666 1.5368 1.3345 1.3294 1.5291 1.3507 1.4579 1.5326 1.2859 1.2911 1.3895 1.2444 1.2645 1.0810 1.0741 1.0742 1.0946 1.0750 1.0845 1.0655 1.0655 1.0692 1.0599 1.0626 1.0664 1.0662 1.0808 1.0712 1.0696 1.0616 1.0668 1.0668 1.0482 1.0487 1.0365 1.0513 1.0526 1.0876 1.0988 1.0877 1.0895 1.1007 1.0997 1.0955 1.0973 1.0983 1.0999 1.0999 1.0993 1.0992 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0017 0.0017 0.0019 0.0112 0.0185 0.0220 0.0209 0.0609 0.0255 0.0560 0.0406 0.0562 0.0576 0.1135 0.1339 0.0714 0.1259 0.2042 0.1990 0.1747 0.2080 0.2896 0.2926 0.3912 0.3689 0.4984 0.4212 0.5629 0.6989 1.1689 0.4197 1.3757 0.6389 0.6654 1.2474 1.1491 1.1575 0.8429 0.8368 1.0243 0.9747 0.8517 0.9834 1.3504 1.2015 1.3024 1.4477 1.9992 1.4954 1.3433 1.4749 1.3808 2.2703 1.6595 1.7722 1.1263 1.1000 1.8580 1.3157 1.2591 1.1907 1.2399 1.0983 1.1506 1.5577 1.3873 1.4017 1.6183 1.4486 1.5744 1.6822 1.4302 1.4386 1.5647 1.4065 1.4460 1.3273 1.3226 1.3272 1.3574 1.3476 1.3633 1.3454 1.3583 1.3687 1.3681 1.3846 1.3953 1.3991 5.0181 5.1254 5.1633 5.3976 5.4621 5.4799 5.4433 5.4491 5.4540 5.5539 5.5648 5.7542 5.8644 5.9473 5.9921 6.0682 6.0754 6.1085 6.1315 6.1427 6.1685 6.1930 6.1975 6.2425 7.8572</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.6842 0.5781 0.0186 0.3415 1.4333 1.7669 0.6315 1.0590 2.1546 0.5955 6.6130 1.1770 0.3181 3.9471 12.2777 61.8358 108.5571 1.1759 3.3654 1.0823 0.7287 3.1123 2.7932 2.9394 1.7032 3.7817 6.7305 4.0209 4.3252 7.2469 6.9324 17.5965 0.2538 0.0589 8.1696 35.0910 9.9920 8.0076 3.5998 13.7452 7.3294 4.5387 14.7745 9.5420 4.7707 19.5954 0.4739 18.5395 32.7664 1.2242 9.6076 34.2659 21.9102 41.0812 19.8903 8.8225 7.4213 26.5495 34.7539 40.0467 10.3996 24.0603 5.3491 1.9893 3.1308 19.0247 4.5289 5.6298 7.9116 5.6237 2.8858 2.7569 33.3499 21.6611 15.6514 20.6640 2.4115 0.7824 0.5857 20.3792 4.0810 3.5581 4.1019 8.1456 8.9583 2.2063 18.0617 2.6025 19.3969 76.1939 55.1895 148.4535 30.1070 36.0274 96.7745 12.4959 65.1832 18.3822 4.5782 26.7759 29.4638 19.3987 41.0446 24.9389 9.8925 91.6905 44.8556 33.2200 50.2358 5.1305 30.1566 59.6716 29.4890 4.2396</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.15 -0.08 -0.08 -0.08 -0.14 -0.11 0.02 0.05 0.01 -0.03 0.06 0.05 -0.01 0.09 0.04 -0.03 0.08 0.03 -0.02 0.08 0.01 0.09 -0.01 -0.04 0.00 0.00 0.04 -0.08 -0.04 0.00 -0.07 0.10 0.09 0.17 -0.03 -0.10 0.08 -0.01 -0.03 -0.16 -0.11 0.13 -0.06 -0.02 -0.01 -0.04 0.01 0.07 0.01 0.11 0.05 -0.01 0.10 0.01 -0.05 0.06 0.01 -0.04 0.07 0.05 -0.02 0.15 0.08 0.04 0.11 -0.08 0.07 -0.09 -0.02 0.11 0.03 -0.05 -0.05 0.06 0.08 -0.03 -0.08 0.07 -0.09 0.06 0.09 -0.04 0.15 0.08 -0.11 0.13 0.12 0.21 0.06 -0.12 0.22 -0.08 -0.14 0.06 -0.05 -0.01 0.11 0.08 -0.05 -0.17 -0.14 0.13 -0.17 -0.04 0.22 -0.20 -0.20 0.13 0.00 0.03 -0.10 -0.10 -0.11 -0.03 -0.06 0.05 0.07 -0.03 -0.11 -0.20 0.07 -0.06 0.05 0.11 0.04 0.13 0.01 0.02 0.00 -0.02 0.05 -0.04 0.00 0.09 -0.04 0.00 0.09 -0.04 -0.05 -0.03 -0.01 0.06 0.02 0.01 -0.01 -0.03 0.01 -0.04 -0.02 0.00 -0.05 0.02 -0.06 0.09 -0.01 0.04 0.02 -0.06 0.03 -0.08 0.11 -0.14 -0.12 -0.21 0.04 -0.02 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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.691E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3566616</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H25N1O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5395998 -0.5474763 -0.7634355</array>
                  <array dataType="xsd:double"
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                        y3="-0.607083"
                        z3="1.149927"/>
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                        y3="-0.360291"
                        z3="-0.033345"/>
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                        z3="-0.625694"/>
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                        z3="-1.55378"/>
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                        z3="1.4642"/>
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                        id="a26"
                        x3="-3.8324"
                        y3="-1.186805"
                        z3="-0.105621"/>
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                        x3="-1.908669"
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                        z3="0.849882"/>
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                        id="a28"
                        x3="-0.5745"
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                        z3="1.540864"/>
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                        id="a29"
                        x3="-0.238501"
                        y3="-3.408134"
                        z3="0.307625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.075505"
                        y3="2.384282"
                        z3="0.17727"/>
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                        id="a31"
                        x3="-2.979225"
                        y3="2.604172"
                        z3="-1.37583"/>
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                        id="a32"
                        x3="-4.801855"
                        y3="0.377175"
                        z3="1.558403"/>
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                        id="a33"
                        x3="-3.162656"
                        y3="1.050596"
                        z3="1.928636"/>
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                        id="a34"
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                        y3="1.290426"
                        z3="1.713944"/>
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                        x3="2.795527"
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                        id="a36"
                        x3="3.997093"
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                        z3="1.672797"/>
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                        id="a37"
                        x3="5.281038"
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                        z3="-1.255981"/>
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                        id="a38"
                        x3="5.735072"
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                        x3="4.725846"
                        y3="1.716428"
                        z3="-1.292084"/>
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                        id="a40"
                        x3="4.388726"
                        y3="-1.376141"
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               <bondArray>
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                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H25NO2/c1-11(5-4-6-12(2,3)14)13-7-9-15-10-8-13/h11,14H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,6,5,7,8,9,12,13,4,10,3,2,1/E:(2,3)(7,8)(9,10)/rA:40OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s2s7;s4;s1s8;s1s9;s10;s10;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
