<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201516</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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="-3.10963"
                        y3="-2.05967"
                        z3="-1.02135"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.50048"
                        y3="-0.43301"
                        z3="-0.78433"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.61415"
                        y3="0.1735"
                        z3="0.25384"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.87415"
                        y3="0.08066"
                        z3="-0.20394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.91261"
                        y3="-0.69011"
                        z3="1.52584"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.82395"
                        y3="0.66919"
                        z3="0.85931"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29196"
                        y3="-1.36434"
                        z3="-0.54269"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.04725"
                        y3="1.64104"
                        z3="0.49876"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2829"
                        y3="0.61683"
                        z3="0.38443"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7507"
                        y3="-1.42155"
                        z3="-1.01593"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.03571"
                        y3="-1.67171"
                        z3="1.15928"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.70202"
                        y3="-0.81479"
                        z3="0.02409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.31987"
                        y3="-1.46231"
                        z3="-0.31841"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.89159"
                        y3="2.55795"
                        z3="-0.72135"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.19898"
                        y3="4.01201"
                        z3="-0.37045"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.97755"
                        y3="0.69422"
                        z3="-1.13531"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.20093"
                        y3="-0.0589"
                        z3="2.38182"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.00699"
                        y3="-1.23695"
                        z3="1.84581"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7238"
                        y3="0.11196"
                        z3="1.80977"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.54506"
                        y3="1.71636"
                        z3="1.08359"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.63109"
                        y3="-1.78155"
                        z3="-1.32613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.15925"
                        y3="-2.01585"
                        z3="0.34218"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.46548"
                        y3="2.05166"
                        z3="1.34745"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1062"
                        y3="1.65471"
                        z3="0.82787"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.51289"
                        y3="-0.09109"
                        z3="-1.73286"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.94743"
                        y3="1.01777"
                        z3="1.17236"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.41642"
                        y3="1.27786"
                        z3="-0.49342"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.85522"
                        y3="-0.88427"
                        z3="-1.97805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.03532"
                        y3="-2.47064"
                        z3="-1.22123"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.95517"
                        y3="-1.49624"
                        z3="1.7476"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.75213"
                        y3="-2.72344"
                        z3="1.34648"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.73807"
                        y3="-0.81994"
                        z3="-0.36214"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.71123"
                        y3="-1.44342"
                        z3="0.93492"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.56728"
                        y3="2.22505"
                        z3="-1.5339"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.13776"
                        y3="2.4819"
                        z3="-1.12756"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.21997"
                        y3="4.1289"
                        z3="0.01162"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.51644"
                        y3="4.39939"
                        z3="0.39422"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.10512"
                        y3="4.65892"
                        z3="-1.25049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 23 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H23NO/c1-2-9-13(10-8-12(15)14-13)11-6-4-3-5-7-11/h11,14H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,10,6,7,11,8,5,4,13,3,2,1/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s3;s6;s7;s5;s9s10;s1s2s11;s8;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21708.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=000201516.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">000201516</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 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 10 11 11 11 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 3 13 25 4 5 8 6 7 16 11 17 18 9 19 20 10 21 22 14 23 24 12 26 27 12 28 29 13 30 31 32 33 15 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2144 1.4937 1.3957 1.0084 1.5599 1.5662 1.5496 1.5424 1.5419 1.1201 1.536 1.1019 1.1053 1.5352 1.1063 1.1066 1.5347 1.1066 1.1068 1.5342 1.1078 1.109 1.5346 1.106 1.107 1.5345 1.1069 1.1062 1.5193 1.1056 1.1053 1.1057 1.1067 1.5271 1.108 1.1092 1.0964 1.0957 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 13 2 2 2 4 4 5 3 3 3 6 6 7 3 3 3 11 11 17 4 4 4 9 9 19 4 4 4 10 10 21 3 3 3 14 14 23 6 6 6 12 12 26 7 7 7 12 12 28 5 5 5 13 13 30 9 9 9 10 10 32 1 1 2 8 8 8 15 15 34 14 14 14 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">13 25 25 4 5 8 5 8 8 6 7 16 7 16 16 11 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 14 23 24 23 24 24 12 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 2 11 11 15 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">114.569 121.5606 123.84 109.7553 103.1499 109.1807 112.79 111.6801 109.9124 111.2555 112.2593 107.4279 110.0098 107.8987 107.7981 107.3322 111.4018 110.5974 111.1085 110.6114 105.8374 111.0364 110.1385 110.2173 109.5489 109.5404 106.2421 111.1161 110.3065 110.0916 109.5898 109.7892 105.8109 114.3276 108.9854 108.9933 109.5388 108.9981 105.6365 111.3463 109.7713 109.85 109.9611 109.7507 106.0222 111.4407 109.8584 109.7029 109.7933 109.9528 105.9447 106.3078 112.3134 112.3389 109.8864 110.1136 105.9187 111.0198 110.0149 109.8104 110.0177 109.7759 106.0828 123.4594 128.0871 108.4534 111.464 109.9857 110.1471 109.3815 109.6481 106.0674 111.6569 111.8145 111.1127 107.4087 107.2517 107.353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">13 13 13 25 25 25 3 3 25 25 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 5 5 5 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 30 30 31 31 8 8 8 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">3 3 3 3 3 3 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">4 5 8 4 5 8 1 11 1 11 6 7 16 6 7 16 6 7 16 11 17 18 11 17 18 11 17 18 14 23 24 14 23 24 14 23 24 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 13 30 31 13 30 31 13 30 31 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 15 34 35 15 34 35 15 34 35 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">123.6016 3.1662 -113.6788 -58.3293 -178.7647 64.3903 179.3938 -0.7304 1.3747 -178.7495 -178.7042 -54.929 63.4078 -64.305 59.4702 177.807 60.0679 -176.1569 -57.8201 -4.2639 -126.102 116.4828 -122.601 115.5609 -1.8543 112.062 -9.7761 -127.1913 -63.4103 173.6543 58.8279 58.1505 -64.7849 -179.6113 -175.8801 61.1846 -53.6418 -178.1602 60.3138 -56.5916 56.795 -64.731 178.3636 -60.5572 177.9168 61.0114 178.8772 57.132 -59.2721 -56.6554 -178.4007 65.1953 60.7593 -60.9859 -177.3899 3.9989 -116.2113 124.5025 126.0201 5.8099 -113.4763 -116.739 123.0508 3.7646 -56.4606 -178.4639 65.3305 65.4099 -56.5934 -172.799 -178.4245 59.5722 -56.6334 56.1898 -65.7241 178.1987 178.3521 56.4381 -59.6391 -65.8369 172.2491 56.172 -174.1643 64.34 -52.2197 -51.5292 -173.025 70.4154 63.6001 -57.8957 -174.4553 55.1685 177.1913 -66.4111 177.0618 -60.9154 55.4822 -66.6802 55.3426 171.7402 -55.0369 -177.0581 66.5629 66.9146 -55.1065 -171.4855 -176.9013 61.0776 -55.3015 177.7415 -2.1269 -60.489 119.6427 55.8115 -124.0568 -59.1947 61.1814 -178.8893 62.6514 -176.9725 -57.0432 178.5726 -61.0513 58.878</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9316 NPrTT= 46137 LenC2= 8789 LenP2D= 29261.</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= 196 RedAO= T EigKep= 1.20D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 20 out of a maximum of 228</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="108">0.00141 0.00211 0.00298 0.00369 0.00464 0.00466 0.00552 0.00687 0.00780 0.00973 0.01810 0.01895 0.02139 0.03321 0.03355 0.03420 0.03547 0.03664 0.03850 0.03933 0.04171 0.04255 0.04601 0.04713 0.04759 0.04795 0.04817 0.04906 0.05044 0.05291 0.05471 0.05497 0.05551 0.05632 0.05994 0.06066 0.06555 0.07063 0.07635 0.08015 0.08053 0.08088 0.08124 0.08163 0.08203 0.08320 0.08551 0.08598 0.08763 0.09189 0.10697 0.11983 0.12035 0.12108 0.12631 0.13547 0.14506 0.15175 0.15921 0.15996 0.16102 0.16325 0.17839 0.18977 0.21034 0.21582 0.22498 0.22965 0.24679 0.25718 0.26356 0.27155 0.27315 0.27674 0.27856 0.28651 0.28812 0.28978 0.29087 0.29793 0.30054 0.31121 0.31782 0.32246 0.32707 0.32786 0.32863 0.32896 0.32925 0.32939 0.32951 0.32967 0.33005 0.33025 0.33035 0.33064 0.33107 0.33142 0.33188 0.33435 0.33618 0.34010 0.34111 0.34169 0.34888 0.40973 0.46962 0.81732</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.67596194D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00146362 0.00000196 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000551 0.00000530 0.00000530</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="241">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 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 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="241">2.38653 2.81340 2.61945 1.92965 2.96507 2.97207 2.95897 2.93580 2.93396 2.10418 2.92959 2.08387 2.08461 2.92686 2.09759 2.09097 2.92465 2.09000 2.09652 2.92086 2.09324 2.09646 2.92172 2.09268 2.09796 2.92211 2.09804 2.09229 2.90839 2.08989 2.08265 2.09237 2.09749 2.91909 2.09570 2.09338 2.09014 2.09081 2.08858 2.02584 2.14257 2.10837 1.92581 1.76308 1.90866 1.98793 1.95878 1.90916 1.96748 1.98468 1.86362 1.91587 1.86613 1.85805 1.84601 1.93662 1.92197 1.96726 1.91368 1.87860 1.94871 1.90601 1.93298 1.90384 1.90531 1.86490 1.94408 1.92308 1.91836 1.92376 1.89426 1.85814 2.02562 1.90432 1.87130 1.90617 1.89480 1.85389 1.95033 1.91676 1.90267 1.92574 1.90337 1.86268 1.94363 1.90784 1.91672 1.90579 1.92533 1.86266 1.82973 1.96833 1.98739 1.88898 1.91684 1.87051 1.93491 1.92345 1.90750 1.92656 1.90550 1.86442 2.19716 2.22158 1.86435 1.95542 1.91328 1.92370 1.90148 1.90492 1.86258 1.93638 1.93815 1.94473 1.87859 1.88177 1.88153 2.39051 0.28177 -1.73002 -0.87171 -2.98045 1.29094 3.08100 -0.04688 0.05749 -3.07038 -3.07760 -0.88246 1.16142 -1.10921 1.08593 3.12981 1.07215 -3.01589 -0.97201 -0.39272 -2.53142 1.67362 -2.45690 1.68758 -0.39056 1.61870 -0.52000 -2.59814 -1.11469 3.00674 1.00597 1.02845 -1.13331 -3.13408 -3.03066 1.09077 -0.91001 -3.07857 1.09775 -0.95133 0.97281 -1.13406 3.10005 -1.03589 3.14042 1.09134 3.07481 0.93415 -1.10826 -0.98616 -3.12681 1.11396 1.02769 -1.11296 3.12781 0.38282 -1.66847 2.47826 2.50185 0.45056 -1.68589 -1.68904 2.54286 0.40640 -0.96704 -3.11007 1.13806 1.14110 -1.00194 -3.03699 -3.11014 1.03001 -1.00504 0.99260 -1.11467 3.13052 3.13286 1.02559 -1.01241 -1.12165 3.05426 1.01626 3.03437 0.92117 -1.12400 -1.08801 3.08197 1.03681 0.92628 -1.18692 3.05109 0.95002 3.08823 -1.15114 3.08793 -1.05705 0.98677 -1.15466 0.98354 3.02736 -0.96213 -3.09853 1.14022 1.14634 -0.99006 -3.03449 -3.09508 1.05170 -0.99274 2.93837 -0.21719 -1.24010 1.88752 0.79655 -2.35901 -1.05379 1.03472 3.13250 1.06622 -3.12847 -1.03068 3.09385 -1.10083 0.99696</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000308 0.000035 0.009355 0.001464</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">-1.097984e-06</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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 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 10 11 11 11 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">13 3 13 25 4 5 8 6 7 16 11 17 18 9 19 20 10 21 22 14 23 24 12 26 27 12 28 29 13 30 31 32 33 15 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2629 1.4888 1.3862 1.0211 1.569 1.5728 1.5658 1.5536 1.5526 1.1135 1.5503 1.1027 1.1031 1.5488 1.11 1.1065 1.5477 1.106 1.1094 1.5457 1.1077 1.1094 1.5461 1.1074 1.1102 1.5463 1.1102 1.1072 1.5391 1.1059 1.1021 1.1072 1.1099 1.5447 1.109 1.1078 1.1061 1.1064 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 13 2 2 2 4 4 5 3 3 3 6 6 7 3 3 3 11 11 17 4 4 4 9 9 19 4 4 4 10 10 21 3 3 3 14 14 23 6 6 6 12 12 26 7 7 7 12 12 28 5 5 5 13 13 30 9 9 9 10 10 32 1 1 2 8 8 8 15 15 34 14 14 14 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">13 25 25 4 5 8 5 8 8 6 7 16 7 16 16 11 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 14 23 24 23 24 24 12 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 2 11 11 15 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">116.0722 122.7604 120.8005 110.3405 101.017 109.3583 113.8998 112.2296 109.3868 112.7282 113.714 106.7775 109.7711 106.9215 106.4582 105.7688 110.9602 110.121 112.7158 109.6457 107.6356 111.6528 109.2062 110.7513 109.0819 109.1664 106.8511 111.3876 110.1841 109.9138 110.2233 108.5331 106.4636 116.0597 109.1096 107.2174 109.2154 108.5643 106.2199 111.7458 109.8224 109.0149 110.337 109.0553 106.7237 111.3616 109.311 109.8201 109.1936 110.3135 106.7227 104.8361 112.777 113.8693 108.2303 109.8269 107.1724 110.8619 110.2058 109.2916 110.3838 109.1773 106.8235 125.8881 127.2871 106.8195 112.0374 109.6229 110.2198 108.9466 109.1437 106.7182 110.9466 111.0476 111.4248 107.6352 107.8174 107.8037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">13 13 13 25 25 25 3 3 25 25 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 5 5 5 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 30 30 31 31 8 8 8 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">3 3 3 3 3 3 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">4 5 8 4 5 8 1 11 1 11 6 7 16 6 7 16 6 7 16 11 17 18 11 17 18 11 17 18 14 23 24 14 23 24 14 23 24 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 13 30 31 13 30 31 13 30 31 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 15 34 35 15 34 35 15 34 35 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">136.9661 16.1444 -99.123 -49.9455 -170.7672 73.9654 176.5281 -2.686 3.294 -175.92 -176.3337 -50.5615 66.5443 -63.5532 62.219 179.3248 61.4299 -172.7978 -55.692 -22.5012 -145.0397 95.8915 -140.7702 96.6913 -22.3775 92.7449 -29.7936 -148.8624 -63.8668 172.2734 57.6376 58.9259 -64.9339 -179.5697 -173.6439 62.4963 -52.1395 -176.3888 62.8963 -54.5074 55.7381 -64.9768 177.6195 -59.3522 179.9329 62.5292 176.1735 53.5231 -63.4984 -56.5027 -179.1531 63.8254 58.8823 -63.7681 179.2104 21.934 -95.5965 141.9939 143.3455 25.815 -96.5946 -96.7746 145.6949 23.2853 -55.4073 -178.1941 65.206 65.3801 -57.4067 -174.0066 -178.1979 59.0152 -57.5846 56.8719 -63.866 179.3655 179.4998 58.7619 -58.0066 -64.2659 174.9962 58.2277 173.8566 52.7791 -64.4003 -62.3385 176.584 59.4046 53.0717 -68.0058 174.8148 54.4324 176.9426 -65.9553 176.9256 -60.5643 56.5378 -66.1573 56.3528 173.4549 -55.1261 -177.5328 65.3296 65.6806 -56.726 -173.8637 -177.3352 60.2581 -56.8796 168.3562 -12.4441 -71.0527 108.147 45.6392 -135.1611 -60.3774 59.285 179.4793 61.0897 -179.2478 -59.0536 177.2646 -63.0729</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.109633"
                                 y3="-2.059667"
                                 z3="-1.021351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.500476"
                                 y3="-0.433013"
                                 z3="-0.78433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.614147"
                                 y3="0.173502"
                                 z3="0.253839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.874145"
                                 y3="0.08066"
                                 z3="-0.203936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.912612"
                                 y3="-0.690105"
                                 z3="1.525836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.823951"
                                 y3="0.669194"
                                 z3="0.859313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.291956"
                                 y3="-1.36434"
                                 z3="-0.542685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.047254"
                                 y3="1.641043"
                                 z3="0.498764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.282902"
                                 y3="0.616825"
                                 z3="0.384425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.750699"
                                 y3="-1.421546"
                                 z3="-1.015933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.035714"
                                 y3="-1.671707"
                                 z3="1.159275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.702019"
                                 y3="-0.814792"
                                 z3="0.024086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.319872"
                                 y3="-1.462313"
                                 z3="-0.318406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.891589"
                                 y3="2.557952"
                                 z3="-0.721352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.198982"
                                 y3="4.012008"
                                 z3="-0.370453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.977552"
                                 y3="0.69422"
                                 z3="-1.135307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.20093"
                                 y3="-0.058904"
                                 z3="2.381824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.006985"
                                 y3="-1.236947"
                                 z3="1.845813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.723795"
                                 y3="0.111955"
                                 z3="1.809766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.545061"
                                 y3="1.716363"
                                 z3="1.08359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.631089"
                                 y3="-1.781549"
                                 z3="-1.326131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.159247"
                                 y3="-2.015854"
                                 z3="0.342177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.465483"
                                 y3="2.051662"
                                 z3="1.347445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.106195"
                                 y3="1.654707"
                                 z3="0.827868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.512886"
                                 y3="-0.091088"
                                 z3="-1.732858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.947432"
                                 y3="1.017774"
                                 z3="1.172359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.416416"
                                 y3="1.277855"
                                 z3="-0.493417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.85522"
                                 y3="-0.884271"
                                 z3="-1.978051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.035324"
                                 y3="-2.47064"
                                 z3="-1.221229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.955172"
                                 y3="-1.496242"
                                 z3="1.747604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.752126"
                                 y3="-2.723435"
                                 z3="1.346479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.738073"
                                 y3="-0.819939"
                                 z3="-0.362136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.711227"
                                 y3="-1.443422"
                                 z3="0.934917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.56728"
                                 y3="2.225045"
                                 z3="-1.533897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.137761"
                                 y3="2.481901"
                                 z3="-1.127559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.219973"
                                 y3="4.128896"
                                 z3="0.011622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.516438"
                                 y3="4.399391"
                                 z3="0.394218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.105122"
                                 y3="4.658923"
                                 z3="-1.25049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" 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 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H23NO/c1-2-9-13(10-8-12(15)14-13)11-6-4-3-5-7-11/h11,14H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,10,6,7,11,8,5,4,13,3,2,1/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s3;s6;s7;s5;s9s10;s1s2s11;s8;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.300341 0.000000 3.583379 1.493732 0.000000 4.595612 2.497908 1.559869 0.000000 3.631909 2.397613 1.566166 2.603592 0.000000 5.943385 3.868881 2.560592 1.542401 3.127415 0.000000 4.481806 2.953547 2.575391 1.541863 3.097336 2.526634 0.000000 4.501046 2.480615 1.549596 2.573005 2.550932 3.052590 3.948271 0.000000 7.071373 5.034764 3.924357 2.536878 4.540179 1.535187 2.957772 4.451106 0.000000 5.894974 4.370735 3.934296 2.537207 4.518345 2.957466 1.534655 5.108640 2.529664 0.000000 2.461492 2.366103 2.499093 3.660111 1.535991 4.524026 3.750271 3.519608 5.841699 5.263446 0.000000 7.002946 5.278754 4.433825 2.975013 4.854443 2.535145 2.536067 5.367685 1.534611 1.534536 5.911390 0.000000 1.214366 1.395691 2.431636 3.549030 2.444977 4.806414 3.620111 3.452266 6.017297 5.118486 1.519254 6.066280 0.000000 5.131484 3.052963 2.591056 3.085857 3.949705 3.666070 4.492679 1.534157 4.734669 5.402726 4.768207 5.747375 4.285427 0.000000 6.398398 4.474417 3.932671 4.447593 5.078168 4.671708 5.927862 2.529829 5.673129 6.748343 5.945150 6.890099 5.588139 1.527056 0.000000 4.929702 2.744897 2.175863 1.120090 3.545526 2.166916 2.165114 2.768845 2.762284 2.763108 4.465701 3.323256 4.023800 2.671805 4.041042 0.000000 4.384952 3.202221 2.219605 3.318368 1.101933 3.463823 4.058497 2.541525 4.954893 5.386735 2.189206 5.492650 3.242349 4.071035 4.913996 4.205139 0.000000 4.303943 3.129613 2.211876 2.591129 1.105252 2.821149 2.721838 3.343580 4.049133 3.978503 2.185427 4.153747 3.175544 4.666275 5.821015 3.685891 1.760851 0.000000 6.007761 4.173997 2.809034 2.185836 2.770299 1.106303 2.810686 3.425719 2.171936 3.375016 4.211709 2.821504 4.833082 4.385167 5.339138 3.093439 2.985039 2.194638 0.000000 6.352587 4.169441 2.780483 2.187093 3.467972 1.106636 3.492787 2.658532 2.172074 3.963336 4.930182 3.490238 5.196853 3.146959 3.861865 2.508056 3.518160 3.422261 1.770142 0.000000 3.763408 2.579858 2.805199 2.187743 3.421692 3.493598 1.106615 4.226253 3.963624 2.172227 3.647074 3.491177 3.134580 4.638488 6.150429 2.507166 4.480260 3.281000 3.822723 4.344823 0.000000 4.481569 3.293711 2.818867 2.185153 2.729699 2.814026 1.106826 4.273881 3.382705 2.174945 3.315699 2.830092 3.584278 5.124131 6.511851 3.092001 3.682424 2.056141 2.645771 3.824655 1.765531 0.000000 5.431920 3.433553 2.178431 2.843631 2.783709 2.718639 4.281384 1.107847 4.127536 5.290799 4.045307 5.228376 4.308345 2.172054 2.707794 3.176327 2.462785 3.357609 2.961274 2.055318 4.800415 4.493884 0.000000 4.268849 2.706410 2.179377 3.524865 2.722121 4.051947 4.747683 1.108987 5.506016 6.037578 3.343625 6.362377 3.327975 2.165918 2.795689 3.779694 2.484099 3.715448 4.244176 3.660719 4.892882 4.936803 1.766202 0.000000 2.632707 1.008351 2.196521 2.839897 3.367230 4.293234 3.302245 2.863080 5.289954 4.523523 3.337085 5.550300 2.128887 2.902855 4.334753 2.678816 4.126616 4.048162 4.802865 4.533244 2.760383 3.892401 3.895728 3.155493 0.000000 8.005322 5.967673 4.729110 3.495349 5.163509 2.174552 3.958206 5.078295 1.105984 3.488707 6.559841 2.176478 6.903065 5.419817 6.150714 3.774943 5.397006 4.601600 2.484222 2.503456 5.007673 4.203103 4.535791 6.096783 6.283704 0.000000 7.348951 5.214166 4.245400 2.824928 5.166307 2.176302 3.390716 4.587012 1.106975 2.828952 6.415374 2.174523 6.359571 4.499946 5.365875 2.588573 5.601234 4.849320 3.086898 2.486204 4.220357 4.079405 4.365397 5.690962 5.263861 1.767606 0.000000 6.154373 4.538798 4.258723 2.828999 5.148930 3.395203 2.175899 5.266985 2.831518 1.106915 5.863796 2.174959 5.465357 5.240875 6.557017 2.593740 6.011829 4.789419 4.076781 4.225335 2.485330 3.088732 5.541272 6.239810 4.446303 3.838722 2.682139 0.000000 6.161927 4.991622 4.741935 3.494955 5.128632 3.956594 2.173397 6.044151 3.488819 1.106235 5.658668 2.176494 5.523580 6.399786 7.789602 3.775996 6.061708 4.492704 4.192474 5.006403 2.503237 2.484096 6.269366 6.903079 5.158512 4.327844 3.837467 1.766857 0.000000 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7.405959 8.525957 5.932649 6.996797 8.546641 8.190381 2.537575 3.093418 0.000000 7.102670 5.070447 4.229349 4.576346 5.228813 4.428104 6.112992 2.810904 5.361239 6.822464 6.304898 6.717148 6.174122 2.185436 1.095743 4.277820 4.929047 5.842515 5.040290 3.453064 6.517702 6.630686 2.534378 3.201354 5.067718 5.653934 5.098943 6.701703 7.900760 6.522083 7.291665 7.444687 7.232148 3.090255 2.533880 1.766799 0.000000 7.014985 5.128491 4.756371 5.096397 6.029689 5.380397 6.521247 3.488673 6.185973 7.203782 6.837386 7.395587 6.309828 2.177077 1.096254 4.479918 5.954895 6.749391 6.167889 4.596744 6.670819 7.226106 3.735802 3.787748 4.791822 6.682549 5.696410 6.851325 8.244684 7.092060 7.852520 8.059158 8.075385 2.493526 2.509840 1.765431 1.766061 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6606977 0.4690719 0.3273961</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.90031 -9.89992 -9.89644 -9.89301 -9.89114 -9.88974 -9.88744 -9.88723 -9.88582 -9.88318 -0.95737 -0.84915 -0.75948 -0.72516 -0.71005 -0.68475 -0.67023 -0.64310 -0.59415 -0.55985 -0.54800 -0.54174 -0.52562 -0.51304 -0.49007 -0.44619 -0.42819 -0.41505 -0.40843 -0.39409 -0.39080 -0.38918 -0.38435 -0.37000 -0.35772 -0.35464 -0.34317 -0.33889 -0.33542 -0.33112 -0.32433 -0.31614 -0.30671 -0.30595 -0.29949 -0.29320 -0.28248 -0.27864 -0.26528 -0.25843 -0.25470 -0.20223 -0.19185</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.00115 0.06031 0.06891 0.07470 0.08717 0.09240 0.09616 0.09812 0.10720 0.11301 0.11365 0.12633 0.12917 0.13209 0.13804 0.14347 0.15338 0.16428 0.16906 0.17435 0.17788 0.17903 0.18183 0.18932 0.19050 0.19563 0.20208 0.20893 0.21271 0.21585 0.22158 0.22473 0.23303 0.23367 0.23796 0.24923 0.25252 0.26501 0.27232 0.27691 0.28337 0.29182 0.30096 0.30314 0.31369 0.32377 0.33100 0.34003 0.35055 0.35462 0.36811 0.37326 0.38021 0.39024 0.39534 0.40426 0.41294 0.42539 0.43174 0.43604 0.44510 0.45573 0.46344 0.47252 0.49270 0.50120 0.50609 0.51036 0.52382 0.54171 0.55306 0.57499 0.58245 0.60537 0.63136 0.66942 0.70096 0.70584 0.72659 0.74726 0.77828 0.80869 0.82325 0.84602 0.85652 0.86882 0.87781 0.88450 0.93412 0.93976 0.95024 0.97109 0.97762 0.98299 1.01041 1.01903 1.03034 1.05954 1.07692 1.08739 1.09548 1.10047 1.11468 1.13019 1.13855 1.14058 1.16031 1.17670 1.18546 1.20514 1.22610 1.24395 1.26480 1.28556 1.29403 1.30250 1.38539 1.41208 1.45610 1.47250 1.51329 1.56397 1.68561 22.41950 22.48128 22.53814 22.58073 22.59870 22.61386 22.64899 22.67453 22.68325 22.69047 22.69755 22.71556 22.72331 31.53153 41.57105</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="196">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-18.71918 -14.00497 -9.98570 -9.94579 -9.90122 -9.90031 -9.89992 -9.89644 -9.89301 -9.89114 -9.88974 -9.88744 -9.88723 -9.88582 -9.88318 -0.95737 -0.84915 -0.75948 -0.72516 -0.71005 -0.68475 -0.67023 -0.64310 -0.59415 -0.55985 -0.54800 -0.54174 -0.52562 -0.51304 -0.49007 -0.44619 -0.42819 -0.41505 -0.40843 -0.39409 -0.39080 -0.38918 -0.38435 -0.37000 -0.35772 -0.35464 -0.34317 -0.33889 -0.33542 -0.33112 -0.32433 -0.31614 -0.30671 -0.30595 -0.29949 -0.29320 -0.28248 -0.27864 -0.26528 -0.25843 -0.25470 -0.20223 -0.19185 -0.00115 0.06031 0.06891 0.07470 0.08717 0.09240 0.09616 0.09812 0.10720 0.11301 0.11365 0.12633 0.12917 0.13209 0.13804 0.14347 0.15338 0.16428 0.16906 0.17435 0.17788 0.17903 0.18183 0.18932 0.19050 0.19563 0.20208 0.20893 0.21271 0.21585 0.22158 0.22473 0.23303 0.23367 0.23796 0.24923 0.25252 0.26501 0.27232 0.27691 0.28337 0.29182 0.30096 0.30314 0.31369 0.32377 0.33100 0.34003 0.35055 0.35462 0.36811 0.37326 0.38021 0.39024 0.39534 0.40426 0.41294 0.42539 0.43174 0.43604 0.44510 0.45573 0.46344 0.47252 0.49270 0.50120 0.50609 0.51036 0.52382 0.54171 0.55306 0.57499 0.58245 0.60537 0.63136 0.66942 0.70096 0.70584 0.72659 0.74726 0.77828 0.80869 0.82325 0.84602 0.85652 0.86882 0.87781 0.88450 0.93412 0.93976 0.95024 0.97109 0.97762 0.98299 1.01041 1.01903 1.03034 1.05954 1.07692 1.08739 1.09548 1.10047 1.11468 1.13019 1.13855 1.14058 1.16031 1.17670 1.18546 1.20514 1.22610 1.24395 1.26480 1.28556 1.29403 1.30250 1.38539 1.41208 1.45610 1.47250 1.51329 1.56397 1.68561 22.41950 22.48128 22.53814 22.58073 22.59870 22.61386 22.64899 22.67453 22.68325 22.69047 22.69755 22.71556 22.72331 31.53153 41.57105</array>
                     <matrix cols="196"
                             dataType="xsd:double"
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                             rows="196">1.13241 0.85929 0.96974 0.82434 1.07214 1.13299 1.21542 0.30498 0.35353 0.35167 1.15918 0.83107 0.82114 0.74245 1.06755 1.05744 0.98246 0.29431 0.28926 0.20124 1.17444 0.81383 0.72876 0.53774 0.84990 0.87703 0.80526 -0.05403 -0.07417 -0.13961 1.17433 0.81401 0.71981 0.59859 0.85551 0.87903 0.88276 -0.01105 0.03765 0.12038 1.17424 0.81417 0.71949 0.66636 0.89966 0.88913 0.89076 0.17171 0.14795 0.17736 1.17426 0.81416 0.72037 0.63879 0.86963 0.91451 0.88592 0.06191 0.22497 0.15990 1.17426 0.81415 0.71930 0.64299 0.88278 0.87309 0.91506 0.09018 0.12577 0.21759 1.17430 0.81408 0.72292 0.65469 0.91417 0.86474 0.88307 0.22597 0.06027 0.15770 1.17428 0.81422 0.72196 0.62749 0.87299 0.87945 0.91097 0.10465 0.11722 0.19298 1.17428 0.81422 0.72199 0.62586 0.86116 0.91454 0.88802 0.06957 0.19013 0.15598 1.17422 0.81422 0.72563 0.63347 0.90292 0.91605 0.87917 0.16733 0.19195 0.13307 1.17428 0.81427 0.72393 0.61518 0.90019 0.87007 0.89288 0.15102 0.09698 0.15088 1.17454 0.81409 0.79447 0.21811 0.79730 0.79733 0.90469 0.11818 0.13316 0.15118 1.17426 0.81425 0.72291 0.60578 0.91724 0.86677 0.88377 0.17659 0.06903 0.14863 1.17422 0.81433 0.72572 0.68138 0.92285 0.87661 0.92078 0.23072 0.14213 0.22393 0.51371 0.29808 0.51741 0.24643 0.51659 0.26217 0.51603 0.27519 0.51801 0.26935 0.51416 0.26234 0.51642 0.28719 0.51487 0.28500 0.51295 0.27147 0.49756 0.20103 0.51593 0.28452 0.51475 0.28943 0.51480 0.28979 0.51573 0.28131 0.50919 0.24301 0.50903 0.24257 0.51616 0.28260 0.51470 0.29285 0.51529 0.28359 0.51598 0.27796 0.51448 0.26676 0.51491 0.27058 0.51494 0.26348</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2274 2.6803 1.7972</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5640</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.9783 -98.1119 -91.2273</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.2287 -6.9006 -6.3520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5392 0.3273 7.2119 -10.2287 -6.9006 -6.3520</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.0179 -8.6711 -2.3515 16.0877 29.8878 24.5715 -5.6918 -1.4704 12.2754 17.0218</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2758.1785 -1872.2437 -527.9220 -85.7506 -92.9272 -9.8203 -27.9112 -5.8937 -4.7136 -822.6514 -528.7448 -399.3054 -52.1994 -35.5295 1.1499</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="-3.318049"
                                 y3="-1.890955"
                                 z3="-0.981293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.417868"
                                 y3="-0.509145"
                                 z3="-0.760769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.544652"
                                 y3="0.12134"
                                 z3="0.267076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.960308"
                                 y3="0.034441"
                                 z3="-0.168188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.893464"
                                 y3="-0.746807"
                                 z3="1.531278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.929811"
                                 y3="0.595805"
                                 z3="0.908139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.408213"
                                 y3="-1.39235"
                                 z3="-0.585534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.007729"
                                 y3="1.597816"
                                 z3="0.5066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.398817"
                                 y3="0.580924"
                                 z3="0.417568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.869935"
                                 y3="-1.398893"
                                 z3="-1.094036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.289723"
                                 y3="-1.358852"
                                 z3="1.249848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.838787"
                                 y3="-0.831889"
                                 z3="-0.030587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.436479"
                                 y3="-1.318031"
                                 z3="-0.281648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.877744"
                                 y3="2.554499"
                                 z3="-0.700421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.497977"
                                 y3="3.939453"
                                 z3="-0.411703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.071385"
                                 y3="0.67667"
                                 z3="-1.070991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.873942"
                                 y3="-0.134282"
                                 z3="2.448042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.152166"
                                 y3="-1.554587"
                                 z3="1.653199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.848488"
                                 y3="-0.018687"
                                 z3="1.828941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.650276"
                                 y3="1.629544"
                                 z3="1.18665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.731157"
                                 y3="-1.792724"
                                 z3="-1.363022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.333339"
                                 y3="-2.080621"
                                 z3="0.281361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.449871"
                                 y3="2.017866"
                                 z3="1.36645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.072568"
                                 y3="1.561937"
                                 z3="0.815776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.352393"
                                 y3="-0.284291"
                                 z3="-1.754679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.065864"
                                 y3="0.955913"
                                 z3="1.218048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.501581"
                                 y3="1.280958"
                                 z3="-0.437955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.940545"
                                 y3="-0.785003"
                                 z3="-2.016408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.165661"
                                 y3="-2.428666"
                                 z3="-1.3733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.113279"
                                 y3="-0.767962"
                                 z3="1.692198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.403173"
                                 y3="-2.394668"
                                 z3="1.608761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.872277"
                                 y3="-0.80286"
                                 z3="-0.426854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.850964"
                                 y3="-1.508476"
                                 z3="0.849219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.381924"
                                 y3="2.111099"
                                 z3="-1.583073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.188019"
                                 y3="2.683557"
                                 z3="-0.973643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.57637"
                                 y3="3.84982"
                                 z3="-0.182817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.009761"
                                 y3="4.420191"
                                 z3="0.457019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.391296"
                                 y3="4.618018"
                                 z3="-1.277554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" 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 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H23NO/c1-2-9-13(10-8-12(15)14-13)11-6-4-3-5-7-11/h11,14H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,10,6,7,11,8,5,4,13,3,2,1/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s3;s6;s7;s5;s9s10;s1s2s11;s8;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.359813 0.000000 3.646846 1.488785 0.000000 4.761578 2.510449 1.569047 0.000000 3.674329 2.363252 1.572754 2.633439 0.000000 6.106878 3.900400 2.599816 1.553559 3.187756 0.000000 4.768939 2.966057 2.613787 1.552587 3.193014 2.540843 0.000000 4.441050 2.492734 1.565821 2.602432 2.561304 3.129600 3.996326 0.000000 7.292687 5.077123 3.973011 2.566726 4.628920 1.548825 2.977000 4.523234 0.000000 6.208541 4.391808 3.977831 2.560921 4.634724 2.978483 1.547659 5.155442 2.546437 0.000000 2.513678 2.350471 2.490398 3.809828 1.550271 4.662823 4.128497 3.307237 6.067529 5.667228 0.000000 7.296969 5.316931 4.495752 3.009170 4.984061 2.561973 2.555342 5.448005 1.546110 1.546315 6.282980 0.000000 1.262898 1.386154 2.439650 3.657897 2.448242 4.913537 3.857399 3.341381 6.176213 5.368850 1.539053 6.299074 0.000000 5.078979 3.111477 2.639557 3.164238 3.984889 3.782369 4.562501 1.545651 4.840855 5.461625 4.594731 5.844824 4.195415 0.000000 6.134391 4.462991 3.993440 4.620778 5.108977 4.967061 6.074890 2.562594 5.995499 6.931247 5.608891 7.168822 5.342175 1.544715 0.000000 5.086046 2.774666 2.170343 1.113486 3.557910 2.158794 2.151735 2.767674 2.764402 2.746503 4.563627 3.319142 4.111812 2.731789 4.205002 0.000000 4.562882 3.276101 2.220447 3.199624 1.102734 3.281060 3.999193 2.605237 4.784434 5.306804 2.222538 5.370295 3.360653 4.140335 5.016261 4.101893 0.000000 4.132372 2.919279 2.210003 2.660837 1.103130 3.084465 2.733684 3.461838 4.323964 4.087130 2.184068 4.391484 3.002944 4.790676 6.021587 3.727840 1.780450 0.000000 6.172188 4.197169 2.861145 2.186369 2.852554 1.109996 2.812558 3.538311 2.180602 3.390002 4.388187 2.842610 4.950134 4.522311 5.646786 3.081723 2.794329 2.528338 0.000000 6.463601 4.216626 2.817447 2.203633 3.498060 1.106492 3.511563 2.743805 2.179102 3.982528 4.945513 3.511396 5.248396 3.287471 4.219232 2.517941 3.327742 3.688516 1.780025 0.000000 4.068346 2.574605 2.819317 2.195146 3.479987 3.507137 1.105980 4.244405 3.990127 2.191307 4.017593 3.515103 3.380625 4.682515 6.223496 2.509769 4.455443 3.151913 3.818934 4.365492 0.000000 4.823451 3.335373 2.894078 2.194250 2.880973 2.812808 1.109428 4.366032 3.371731 2.172003 3.819097 2.816720 3.887165 5.228491 6.688646 3.082228 3.654426 2.089348 2.629060 3.832143 1.774683 0.000000 5.386763 3.442072 2.194179 2.877098 2.804881 2.809839 4.346526 1.107695 4.216347 5.361842 3.847191 5.335298 4.217943 2.177844 2.820080 3.170827 2.445694 3.596286 3.105463 2.143301 4.833781 4.599441 0.000000 4.086947 2.683935 2.170466 3.535501 2.689335 4.118371 4.775701 1.109397 5.572882 6.069781 2.960842 6.433573 3.103382 2.170631 2.736685 3.772006 2.641620 3.755255 4.347362 3.741883 4.884853 5.015380 1.773206 0.000000 2.653921 1.021128 2.214605 2.822610 3.349932 4.317178 3.196191 2.962179 5.295399 4.416655 3.325726 5.497336 2.100876 3.065205 4.434501 2.695473 4.232526 3.829859 4.812329 4.618463 2.601912 3.819085 3.981949 3.245682 0.000000 8.213643 6.011109 4.780975 3.523527 5.252838 2.188252 3.978738 5.163288 1.107401 3.510141 6.764070 2.192462 7.049849 5.538526 6.520271 3.779495 5.206063 4.927854 2.497957 2.507953 5.033606 4.191016 4.641296 6.181379 6.303389 0.000000 7.540795 5.244964 4.267761 2.843351 5.225526 2.179877 3.398609 4.618057 1.110193 2.830375 6.584564 2.178022 6.483805 4.568291 5.662496 2.582973 5.429279 5.075737 3.092023 2.487606 4.240108 4.064345 4.406005 5.720308 5.267336 1.779443 0.000000 6.439300 4.544061 4.264077 2.829972 5.223711 3.388390 2.182730 5.256640 2.828429 1.110233 6.193015 2.180028 5.675024 5.240556 6.678027 2.554224 5.908050 4.860363 4.070201 4.213599 2.514718 3.088928 5.549299 6.217773 4.329957 3.841724 2.659788 0.000000 6.517767 5.006844 4.791637 3.518916 5.267041 3.984936 2.187041 6.096209 3.509872 1.107192 6.147082 2.192185 5.814567 6.452428 7.951549 3.757725 6.015417 4.575116 4.218683 5.031779 2.516214 2.493279 6.352161 6.939453 5.015635 4.356699 3.840446 1.779296 0.000000 2.906991 2.993067 3.069149 4.549615 2.225740 5.282742 5.101158 3.381699 6.771379 6.630236 1.105925 7.162632 2.157939 4.664867 5.403273 5.218581 2.446933 3.064064 5.019885 5.356778 5.016393 4.846231 3.867906 2.698077 3.900720 7.398423 7.245136 7.099495 7.181943 0.000000 2.792688 3.184446 3.403604 4.513438 2.236219 5.311173 4.510681 4.370579 6.628437 6.008523 1.102091 6.640167 2.175754 5.670406 6.709900 5.356001 2.855221 2.403070 4.875489 5.727383 4.360947 3.977706 4.831622 4.048808 4.107378 7.295718 7.250200 6.654938 6.317100 1.776903 0.000000 8.280868 6.305845 5.538844 4.008925 6.089433 3.520877 3.517444 6.419427 2.190660 2.193116 7.376632 1.107235 7.328328 6.664041 7.941656 4.129249 6.459957 5.489693 3.853159 4.347559 4.359485 3.828618 6.284719 7.440919 6.385808 2.539545 2.494240 2.501717 2.539989 8.262003 7.720735 0.000000 7.408901 5.599224 4.724048 3.430977 4.853344 2.849965 2.835319 5.776966 2.180905 2.179602 6.155561 1.109944 6.391171 6.424160 7.738283 4.023447 5.173913 4.083327 2.681275 3.847604 3.835101 2.643530 5.585678 6.672090 5.945909 2.501085 3.091897 3.092587 2.501196 7.054053 6.362113 1.780262 0.000000 4.486329 2.746481 2.843100 3.435180 4.255044 4.412464 4.588475 2.184082 5.403656 5.535117 4.570569 6.190898 3.816376 1.108998 2.174501 2.887653 4.642162 5.042124 5.158817 4.134913 4.444476 5.330974 3.094689 2.555983 2.401711 6.233710 5.084196 5.221008 6.429153 4.691906 5.615398 6.995930 6.811790 0.000000 5.763569 3.580158 2.939583 2.874544 4.383107 3.306607 4.272296 2.190836 4.082372 4.886059 5.236811 5.155174 4.835240 1.107771 2.176151 2.194859 4.558059 4.997788 4.232464 2.813540 4.525893 5.058081 2.515170 3.093591 3.433804 4.777651 3.637848 4.549139 5.929663 5.469758 6.258710 5.864841 5.857741 1.778717 0.000000 5.843299 4.547167 4.269876 5.202444 5.186450 5.664315 6.596925 2.829744 6.837324 7.618500 5.409710 7.943287 5.170688 2.197976 1.106053 4.915674 5.068801 6.201236 6.212237 4.966850 6.646120 7.118386 3.205975 2.546647 4.589090 7.379458 6.603455 7.435051 8.591132 5.012770 6.498721 8.785745 8.431314 2.531909 3.102808 0.000000 6.872226 5.093909 4.328109 4.848387 5.278771 4.844638 6.381155 2.822811 5.846117 7.163767 5.971953 7.164532 5.958887 2.199523 1.106410 4.547519 4.972508 6.153396 5.454851 3.923757 6.704003 6.912419 2.629012 3.070486 5.209718 6.192121 5.568479 6.986902 8.227458 5.733008 7.050561 7.915798 7.676559 3.103609 2.548993 1.785771 0.000000 6.794620 5.153210 4.829369 5.269717 6.076077 5.655546 6.666383 3.528732 6.489742 7.375296 6.551176 7.655729 6.109084 2.203390 1.105228 4.652063 6.060699 6.944480 6.453336 4.924880 6.753497 7.397676 3.825941 3.766403 4.925627 7.029911 5.981733 6.964437 8.392305 6.386973 7.650652 8.327182 8.338967 2.525484 2.515698 1.786890 1.787022 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6927748 0.4276787 0.3158516</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= 194 194 194 194 194 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9316 NPrTT= 46137 LenC2= 8754 LenP2D= 29046.</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= 196 RedAO= T EigKep= 1.25D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38.</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">-637.895953061898</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-637.933243270369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037290208471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.199569742318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266326471949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.033843789656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.165725952662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.295459300338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261615510682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.312627520523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017168220186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313213476894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000585956370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313241094851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027617957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313247566031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006471181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313488462245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240896214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313488899048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313488880128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313488934824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313488946931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313488947331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313488947336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.313488947353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-638.313488947</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.353980012139e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.659996869786e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298249206946e+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=190329285.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136226 IEndB=      136226 NGot=   939524096 MDV=   753017400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017400 LenY=   752978543</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=  19306 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">1.26973930e+00 1.05452607e+00 7.07067237e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049245036 -0.039360904 -0.036403313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007263056 -0.002687954 0.030338670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004996965 0.001774286 -0.005536155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003248784 0.000075150 0.001066999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005740430 -0.001718456 0.005336969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000413195 0.006991051 -0.001160805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003525726 -0.001909486 -0.006165061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000214107 0.000989622 0.002382023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005551704 0.003295592 0.004879543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002688211 -0.007101687 -0.002049376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384782 -0.004455100 0.010114918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007137247 -0.000730729 -0.001695873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038832300 0.035314576 0.015085316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002294808 -0.000837978 -0.002435339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001081418 0.004702657 -0.003968183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001142103 -0.004344801 0.003898654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001083 0.003013395 -0.001025608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001612596 0.000888656 -0.000809083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116665 -0.001830772 0.000744204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001274046 0.000112500 -0.000136104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696344 0.000850856 0.000101973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001761351 -0.000378335 0.001434010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000094889 0.000620058 -0.000342149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077442 -0.001797172 -0.000588664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002845588 0.000525040 -0.010202150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000994334 0.000603363 0.001012881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000864443 0.000295859 -0.002092622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000339646 0.002209190 -0.000835078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310978 -0.001172402 -0.000300025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001051451 -0.000130029 -0.002785342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001302942 -0.000133942 -0.002783578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001458119 0.000071834 -0.000451723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394426 -0.000824503 0.001717205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000836101 -0.000422480 -0.000080705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381199 0.002277029 0.001128913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005985359 -0.000313511 0.002422016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004598540 0.001205127 0.004966101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000413463 0.004334400 -0.004783456</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049245036</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009470539</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321265201326</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321302435832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037234507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321727028860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000424593027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321721400662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005628198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321728016384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006615722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321728112999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321728155887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321728158418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321728158475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321728158477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-638.321728158</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.349033480065e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.635157961337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.286086154393e+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=190329285.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136226 IEndB=      136226 NGot=   939524096 MDV=   753017400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017400 LenY=   752978543</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.720355 -14.014126 -9.988445 -9.952762 -9.906333 -9.903388 -9.902509 -9.899557 -9.897373 -9.895455 -9.893812 -9.891550 -9.891007 -9.890089 -9.887572 -0.932558 -0.852121 -0.756967 -0.722878 -0.706336 -0.684217 -0.669031 -0.641940 -0.596486 -0.559196 -0.548395 -0.540521 -0.525844 -0.515922 -0.491851 -0.444287 -0.430192 -0.412515 -0.408745 -0.395925 -0.390840 -0.385347 -0.379339 -0.369004 -0.357656 -0.352297 -0.343551 -0.335546 -0.334614 -0.331775 -0.321955 -0.317644 -0.309640 -0.303158 -0.299925 -0.293584 -0.285906 -0.279597 -0.267224 -0.260821 -0.257780 -0.205917 -0.188652 -0.009066 0.057606 0.070339 0.075744 0.084089 0.089535 0.090376 0.096977 0.106749 0.111116 0.111242 0.122268 0.129274 0.131753 0.137967 0.146114 0.150578 0.161825 0.166658 0.167875 0.171971 0.174874 0.178111 0.183899 0.185446 0.191507 0.193367 0.200319 0.204780 0.206951 0.211140 0.217501 0.223602 0.230921 0.235964 0.246105 0.247035 0.255634 0.269044 0.275553 0.281125 0.282717 0.292272 0.296764 0.309981 0.318160 0.326635 0.328462 0.346054 0.347146 0.359073 0.366145 0.376546 0.381186 0.387950 0.394196 0.401522 0.412404 0.417300 0.429045 0.441369 0.448847 0.459400 0.479448 0.483774 0.487519 0.492784 0.497915 0.518939 0.530563 0.538134 0.561402 0.594664 0.600974 0.621908 0.682378 0.697061 0.702696 0.720005 0.746751 0.756871 0.795441 0.811289 0.832276 0.847659 0.865630 0.874021 0.886174 0.925217 0.940132 0.951967 0.964633 0.970694 0.985026 1.002538 1.008688 1.026669 1.048567 1.065089 1.075168 1.091109 1.100101 1.112965 1.123894 1.131317 1.153919 1.169939 1.175274 1.195575 1.202943 1.217648 1.232434 1.253115 1.266171 1.269847 1.281153 1.374418 1.405781 1.424968 1.454363 1.510805 1.561971 1.692072 22.418291 22.475852 22.534892 22.577276 22.600521 22.612571 22.643148 22.663578 22.672247 22.676269 22.691845 22.707242 22.713200 31.527405 41.570474</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.117783 22.044509 15.958108 15.960306 15.957967 15.956652 15.956006 15.958553 15.956635 15.957422 15.958207 15.958393 15.958388 15.957190 15.957572 2.441600 1.967639 1.349826 1.434987 1.434331 1.433064 1.397787 1.486015 1.490471 1.368996 1.370447 1.344246 1.458984 1.372855 1.179035 1.027107 1.072979 1.161272 0.957843 1.009299 0.999173 1.218287 1.411440 1.189822 1.114044 1.392566 1.239209 1.284558 1.265020 1.303280 1.695837 1.280047 1.375946 1.146362 1.154154 1.190226 1.164179 1.248546 1.262812 1.410831 1.391791 2.010117 2.330948 2.099812 1.242731 1.031095 1.087375 1.242841 1.122762 1.128684 1.044171 1.140150 1.161989 1.186180 1.108279 1.053295 1.085030 1.111802 1.260455 1.170551 1.387969 1.287069 1.407361 1.074407 1.134643 1.230825 1.498432 1.294465 1.309390 1.201238 1.197655 1.389025 1.407681 1.277403 1.347887 1.236398 1.442835 1.417914 1.463017 1.485955 1.444178 1.416428 1.453872 1.421204 1.375859 1.530708 1.365316 1.557412 1.349968 1.500036 1.758642 1.782641 1.679304 1.866478 1.831126 1.536649 1.861665 2.167663 1.808087 2.218620 1.845559 2.610735 2.244959 2.297581 2.570433 2.169119 1.812850 2.222278 2.349659 2.449333 2.217228 2.264855 2.309442 2.602043 2.310202 2.062219 2.108321 1.938428 2.108623 2.055913 1.641326 2.047234 2.004806 2.246111 2.405438 2.509902 2.728036 2.811558 2.908132 2.937038 2.876190 2.897375 3.046081 2.985080 2.947445 3.084645 2.960224 2.943750 3.090372 2.907940 2.577516 2.782286 2.615798 2.824619 2.609383 2.613631 2.659271 2.745592 2.680922 2.737703 2.722851 2.697323 2.810453 2.723884 2.796071 2.916794 2.644276 2.721830 2.720382 2.847129 3.097190 2.915790 3.050501 3.081905 3.592767 5.118456 57.413492 57.415152 57.416170 57.410662 57.407932 57.411138 57.395743 57.379862 57.365273 57.386118 57.391042 57.391911 57.390646 80.074770 105.844828</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.349033480065D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5266.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 21:15:02 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.216507 -0.446104 0.480848 -0.071014 -0.550820 -0.464411 -0.455171 -0.471912 -0.416204 -0.415736 -0.538039 -0.389693 0.096947 -0.379236 -0.712660 0.188205 0.236160 0.221245 0.208785 0.212642 0.223503 0.196396 0.200132 0.215585 0.301411 0.199545 0.195816 0.195405 0.202958 0.247803 0.248401 0.201237 0.192458 0.201126 0.206057 0.218757 0.214506 0.221581</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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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13251 0.85920 0.97354 0.84723 1.07478 1.07975 1.22540 0.31989 0.36214 0.37892 1.15919 0.83106 0.82144 0.74987 1.04278 1.08612 0.97487 0.23707 0.34593 0.18708 1.17447 0.81384 0.72856 0.55674 0.85001 0.86895 0.80146 -0.04822 -0.07020 -0.11932 1.17434 0.81403 0.71864 0.61550 0.84901 0.87917 0.88317 -0.01077 0.03389 0.11680 1.17427 0.81417 0.72043 0.66808 0.87520 0.90297 0.89024 0.13221 0.17099 0.17447 1.17429 0.81417 0.72023 0.64757 0.86258 0.91430 0.88206 0.06401 0.21856 0.16394 1.17428 0.81416 0.71949 0.64471 0.87813 0.87056 0.91106 0.09696 0.12596 0.21230 1.17432 0.81410 0.72283 0.65319 0.91318 0.85728 0.88258 0.20327 0.05855 0.15722 1.17430 0.81423 0.72185 0.63376 0.86710 0.87671 0.90806 0.10474 0.12400 0.18443 1.17430 0.81423 0.72198 0.63202 0.85506 0.91404 0.88320 0.06832 0.19168 0.15232 1.17425 0.81421 0.72556 0.64164 0.88350 0.93051 0.86958 0.12696 0.24565 0.12986 1.17431 0.81428 0.72361 0.62162 0.89661 0.86796 0.88797 0.14816 0.10337 0.14461 1.17460 0.81413 0.79192 0.24470 0.79970 0.76621 0.90065 0.10508 0.14111 0.15110 1.17429 0.81426 0.72304 0.61139 0.91057 0.86264 0.88237 0.17317 0.07730 0.14834 1.17426 0.81435 0.72427 0.69216 0.90971 0.87444 0.91605 0.21693 0.15331 0.22287 0.51624 0.29379 0.51565 0.25762 0.51623 0.25805 0.51439 0.27855 0.51757 0.27261 0.51421 0.26776 0.51483 0.29659 0.51476 0.28565 0.51320 0.28130 0.49264 0.20549 0.51488 0.28555 0.51343 0.29466 0.51346 0.29628 0.51489 0.28199 0.50917 0.24574 0.50998 0.23921 0.51513 0.28437 0.51331 0.29682 0.51426 0.28828 0.51567 0.27814 0.51061 0.27351 0.51080 0.27861 0.51106 0.26982</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.253367 -0.435407 0.443717 -0.073788 -0.523041 -0.461713 -0.447621 -0.436514 -0.409196 -0.407166 -0.541724 -0.382494 0.110809 -0.377381 -0.698340 0.189969 0.226725 0.225715 0.207056 0.209822 0.218024 0.188583 0.199592 0.205497 0.301868 0.199569 0.191908 0.190259 0.203118 0.245093 0.250815 0.200500 0.189872 0.197461 0.206191 0.215880 0.210588 0.219117</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">1.48454179e+00 1.06141903e+00 6.83396190e-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">3.7733 2.6979 1.7370</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9531</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.2811 -97.6334 -91.1977</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4627 -7.3867 -5.3438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2437 1.4040 7.8397 -10.4627 -7.3867 -5.3438</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.1556 -12.1530 -4.6557 15.1541 31.7478 27.1687 -4.6150 -3.1217 9.8092 16.0124</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3077.1152 -1755.4172 -545.9789 -63.7970 -92.9715 45.2238 -24.7790 9.6963 -1.4247 -847.0649 -581.1391 -380.2074 -51.6869 -27.2995 17.3646</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">-638.3217282</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.151E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.26E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.8724615,1.0438614,5.8286002,-7.778794,-5.4917971,-3.9729699</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H23N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4845418 1.061419 0.6833962</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="-3.31804872"
                        y3="-1.89095454"
                        z3="-0.98129267">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000206403 0.000138861 0.000176929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000159356 0.000062460 -0.000087831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000203074 0.000074354 0.000118188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000059907 0.000035583 -0.000085272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000052567 0.000016758 -0.000032173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001454 -0.000035264 0.000022089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014172 0.000009325 0.000030578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002880 -0.000001648 -0.000049054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000043625 -0.000032678 -0.000016254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014924 -0.000014909 0.000020082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000035547 -0.000007069 -0.000252521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000213 0.000033351 -0.000015093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000423679 -0.000303057 -0.000000659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000069050 0.000055214 0.000074376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000025580 -0.000055812 -0.000000184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023377 0.000012070 0.000007941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018881 0.000005243 0.000035249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009082 -0.000054232 -0.000025194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020048 0.000004348 0.000005634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000031241 0.000022551 0.000022078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000043141 -0.000013961 -0.000012043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000019025 -0.000024541 -0.000007072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000023569 0.000031170 0.000011190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008579 -0.000006695 0.000012788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000027234 0.000017579 -0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003612 0.000009066 0.000013020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000022530 0.000010782 0.000005945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005099 -0.000004369 -0.000023702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000289 0.000000141 -0.000025640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000016976 -0.000007425 0.000016614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000026716 -0.000016460 0.000037655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000028237 -0.000009083 0.000007883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000015092 -0.000017901 -0.000006741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000026396 -0.000000573 -0.000015735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000028911 -0.000033089 -0.000005758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000022298 0.000018005 0.000009993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003137 0.000043893 0.000028223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001824 0.000038013 0.000004736</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.41786782"
                        y3="-0.50914488"
                        z3="-0.76076858"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5446518"
                        y3="0.1213397"
                        z3="0.26707584"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.96030785"
                        y3="0.03444071"
                        z3="-0.16818799"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.89346414"
                        y3="-0.74680653"
                        z3="1.53127791"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.92981092"
                        y3="0.59580516"
                        z3="0.90813874"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40821316"
                        y3="-1.39234957"
                        z3="-0.58553424"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.00772866"
                        y3="1.59781644"
                        z3="0.50660028"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.39881723"
                        y3="0.58092368"
                        z3="0.41756836"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.86993539"
                        y3="-1.3988934"
                        z3="-1.09403587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28972305"
                        y3="-1.35885218"
                        z3="1.2498483"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8387872"
                        y3="-0.83188897"
                        z3="-0.03058746"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.43647896"
                        y3="-1.31803058"
                        z3="-0.28164754"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.87774445"
                        y3="2.55449886"
                        z3="-0.70042068"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.49797734"
                        y3="3.93945337"
                        z3="-0.41170296"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.07138484"
                        y3="0.67666993"
                        z3="-1.07099112"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.87394167"
                        y3="-0.13428195"
                        z3="2.44804164"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.15216583"
                        y3="-1.55458684"
                        z3="1.65319858"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.84848845"
                        y3="-0.01868702"
                        z3="1.8289406"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.65027623"
                        y3="1.62954365"
                        z3="1.18665043"/>
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                        id="a21"
                        x3="0.73115729"
                        y3="-1.79272378"
                        z3="-1.3630217"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.33333927"
                        y3="-2.08062112"
                        z3="0.28136063"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.44987089"
                        y3="2.01786642"
                        z3="1.3664496"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.07256839"
                        y3="1.56193683"
                        z3="0.8157765"/>
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                        id="a25"
                        x3="-1.35239276"
                        y3="-0.28429146"
                        z3="-1.75467861"/>
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                        id="a26"
                        x3="4.06586427"
                        y3="0.95591268"
                        z3="1.21804801"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.50158056"
                        y3="1.28095835"
                        z3="-0.43795487"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.94054455"
                        y3="-0.78500316"
                        z3="-2.01640831"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.16566068"
                        y3="-2.4286662"
                        z3="-1.37330014"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1132789"
                        y3="-0.76796188"
                        z3="1.69219818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.40317307"
                        y3="-2.39466836"
                        z3="1.60876121"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.87227658"
                        y3="-0.80286032"
                        z3="-0.42685431"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.85096445"
                        y3="-1.50847551"
                        z3="0.84921864"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.38192439"
                        y3="2.11109916"
                        z3="-1.58307297"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.18801868"
                        y3="2.68355698"
                        z3="-0.97364251"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.57636977"
                        y3="3.84981969"
                        z3="-0.18281716"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.00976089"
                        y3="4.42019085"
                        z3="0.45701924"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.39129609"
                        y3="4.6180178"
                        z3="-1.27755398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H23NO/c1-2-9-13(10-8-12(15)14-13)11-6-4-3-5-7-11/h11,14H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,10,6,7,11,8,5,4,13,3,2,1/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s3;s6;s7;s5;s9s10;s1s2s11;s8;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201516</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H23NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.31805"
                        y3="-1.89096"
                        z3="-0.98129"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.41787"
                        y3="-0.50915"
                        z3="-0.76077"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.54465"
                        y3="0.12134"
                        z3="0.26708"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.96031"
                        y3="0.03444"
                        z3="-0.16819"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.89346"
                        y3="-0.74681"
                        z3="1.53128"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.92981"
                        y3="0.59581"
                        z3="0.90814"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40821"
                        y3="-1.39235"
                        z3="-0.58553"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.00773"
                        y3="1.59782"
                        z3="0.5066"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.39882"
                        y3="0.58092"
                        z3="0.41757"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.86994"
                        y3="-1.39889"
                        z3="-1.09404"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28972"
                        y3="-1.35885"
                        z3="1.24985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.83879"
                        y3="-0.83189"
                        z3="-0.03059"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.43648"
                        y3="-1.31803"
                        z3="-0.28165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.87774"
                        y3="2.5545"
                        z3="-0.70042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.49798"
                        y3="3.93945"
                        z3="-0.4117"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.07139"
                        y3="0.67667"
                        z3="-1.07099"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.87394"
                        y3="-0.13428"
                        z3="2.44804"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.15217"
                        y3="-1.55459"
                        z3="1.6532"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.84849"
                        y3="-0.01869"
                        z3="1.82894"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.65028"
                        y3="1.62954"
                        z3="1.18665"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.73116"
                        y3="-1.79272"
                        z3="-1.36302"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.33334"
                        y3="-2.08062"
                        z3="0.28136"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.44987"
                        y3="2.01787"
                        z3="1.36645"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.07257"
                        y3="1.56194"
                        z3="0.81578"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.35239"
                        y3="-0.28429"
                        z3="-1.75468"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.06586"
                        y3="0.95591"
                        z3="1.21805"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.50158"
                        y3="1.28096"
                        z3="-0.43796"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.94055"
                        y3="-0.7850"
                        z3="-2.01641"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.16566"
                        y3="-2.42867"
                        z3="-1.3733"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.11328"
                        y3="-0.76796"
                        z3="1.6922"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.40317"
                        y3="-2.39467"
                        z3="1.60876"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.87228"
                        y3="-0.80286"
                        z3="-0.42685"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.85096"
                        y3="-1.50848"
                        z3="0.84922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.38192"
                        y3="2.1111"
                        z3="-1.58307"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.18802"
                        y3="2.68356"
                        z3="-0.97364"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.57637"
                        y3="3.84982"
                        z3="-0.18282"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.00976"
                        y3="4.42019"
                        z3="0.45702"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.3913"
                        y3="4.61802"
                        z3="-1.27755"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" 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 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 23 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H23NO/c1-2-9-13(10-8-12(15)14-13)11-6-4-3-5-7-11/h11,14H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,10,6,7,11,8,5,4,13,3,2,1/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s3;s6;s7;s5;s9s10;s1s2s11;s8;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28302.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=000201516-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">000201516</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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">0.000365 0.000110 0.093986 0.028042</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">-3.413175e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1075.8466964568</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-3.318049"
                                 y3="-1.890955"
                                 z3="-0.981293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.417868"
                                 y3="-0.509145"
                                 z3="-0.760769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.544652"
                                 y3="0.12134"
                                 z3="0.267076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.960308"
                                 y3="0.034441"
                                 z3="-0.168188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.893464"
                                 y3="-0.746807"
                                 z3="1.531278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.929811"
                                 y3="0.595805"
                                 z3="0.908139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.408213"
                                 y3="-1.39235"
                                 z3="-0.585534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.007729"
                                 y3="1.597816"
                                 z3="0.5066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.398817"
                                 y3="0.580924"
                                 z3="0.417568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.869935"
                                 y3="-1.398893"
                                 z3="-1.094036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.289723"
                                 y3="-1.358852"
                                 z3="1.249848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.838787"
                                 y3="-0.831889"
                                 z3="-0.030587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.436479"
                                 y3="-1.318031"
                                 z3="-0.281648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.877744"
                                 y3="2.554499"
                                 z3="-0.700421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.497977"
                                 y3="3.939453"
                                 z3="-0.411703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.071385"
                                 y3="0.67667"
                                 z3="-1.070991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.873942"
                                 y3="-0.134282"
                                 z3="2.448042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.152166"
                                 y3="-1.554587"
                                 z3="1.653199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.848488"
                                 y3="-0.018687"
                                 z3="1.828941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.650276"
                                 y3="1.629544"
                                 z3="1.18665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.731157"
                                 y3="-1.792724"
                                 z3="-1.363022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.333339"
                                 y3="-2.080621"
                                 z3="0.281361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.449871"
                                 y3="2.017866"
                                 z3="1.36645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.072568"
                                 y3="1.561937"
                                 z3="0.815776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.352393"
                                 y3="-0.284291"
                                 z3="-1.754679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.065864"
                                 y3="0.955913"
                                 z3="1.218048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.501581"
                                 y3="1.280958"
                                 z3="-0.437955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.940545"
                                 y3="-0.785003"
                                 z3="-2.016408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.165661"
                                 y3="-2.428666"
                                 z3="-1.3733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.113279"
                                 y3="-0.767962"
                                 z3="1.692198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.403173"
                                 y3="-2.394668"
                                 z3="1.608761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.872277"
                                 y3="-0.80286"
                                 z3="-0.426854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.850964"
                                 y3="-1.508476"
                                 z3="0.849219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.381924"
                                 y3="2.111099"
                                 z3="-1.583073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.188019"
                                 y3="2.683557"
                                 z3="-0.973643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.57637"
                                 y3="3.84982"
                                 z3="-0.182817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.009761"
                                 y3="4.420191"
                                 z3="0.457019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.391296"
                                 y3="4.618018"
                                 z3="-1.277554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" 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 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H23NO/c1-2-9-13(10-8-12(15)14-13)11-6-4-3-5-7-11/h11,14H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,10,6,7,11,8,5,4,13,3,2,1/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s3;s6;s7;s5;s9s10;s1s2s11;s8;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.359813 0.000000 3.646846 1.488786 0.000000 4.761578 2.510450 1.569048 0.000000 3.674330 2.363252 1.572754 2.633440 0.000000 6.106878 3.900400 2.599817 1.553559 3.187756 0.000000 4.768940 2.966057 2.613787 1.552588 3.193014 2.540843 0.000000 4.441050 2.492734 1.565820 2.602432 2.561304 3.129601 3.996326 0.000000 7.292687 5.077123 3.973011 2.566726 4.628920 1.548825 2.977000 4.523234 0.000000 6.208541 4.391807 3.977831 2.560921 4.634723 2.978482 1.547659 5.155442 2.546436 0.000000 2.513678 2.350471 2.490398 3.809828 1.550271 4.662823 4.128496 3.307236 6.067529 5.667227 0.000000 7.296970 5.316931 4.495752 3.009170 4.984061 2.561973 2.555342 5.448005 1.546110 1.546315 6.282980 0.000000 1.262898 1.386154 2.439651 3.657898 2.448243 4.913537 3.857399 3.341381 6.176213 5.368849 1.539053 6.299074 0.000000 5.078980 3.111477 2.639557 3.164238 3.984890 3.782369 4.562501 1.545651 4.840854 5.461624 4.594731 5.844824 4.195416 0.000000 6.134391 4.462991 3.993439 4.620777 5.108977 4.967061 6.074889 2.562594 5.995498 6.931246 5.608890 7.168822 5.342175 1.544715 0.000000 5.086047 2.774667 2.170343 1.113485 3.557910 2.158794 2.151735 2.767674 2.764401 2.746502 4.563627 3.319142 4.111813 2.731788 4.205001 0.000000 4.562883 3.276102 2.220448 3.199625 1.102735 3.281061 3.999194 2.605237 4.784435 5.306804 2.222538 5.370295 3.360653 4.140335 5.016261 4.101894 0.000000 4.132373 2.919279 2.210003 2.660838 1.103130 3.084466 2.733684 3.461838 4.323965 4.087130 2.184068 4.391484 3.002945 4.790676 6.021586 3.727841 1.780450 0.000000 6.172188 4.197169 2.861145 2.186369 2.852554 1.109996 2.812558 3.538311 2.180602 3.390003 4.388187 2.842610 4.950134 4.522311 5.646785 3.081723 2.794329 2.528337 0.000000 6.463601 4.216626 2.817446 2.203632 3.498060 1.106492 3.511563 2.743805 2.179102 3.982528 4.945513 3.511396 5.248396 3.287471 4.219231 2.517941 3.327742 3.688517 1.780026 0.000000 4.068346 2.574605 2.819317 2.195147 3.479987 3.507138 1.105980 4.244405 3.990127 2.191307 4.017593 3.515103 3.380624 4.682515 6.223496 2.509770 4.455444 3.151913 3.818935 4.365493 0.000000 4.823451 3.335373 2.894078 2.194250 2.880973 2.812807 1.109428 4.366031 3.371732 2.172003 3.819096 2.816720 3.887165 5.228491 6.688646 3.082228 3.654426 2.089348 2.629060 3.832143 1.774684 0.000000 5.386764 3.442073 2.194178 2.877098 2.804881 2.809839 4.346526 1.107696 4.216347 5.361842 3.847191 5.335298 4.217943 2.177844 2.820080 3.170827 2.445694 3.596286 3.105463 2.143301 4.833781 4.599440 0.000000 4.086948 2.683935 2.170465 3.535501 2.689336 4.118371 4.775701 1.109396 5.572882 6.069780 2.960842 6.433572 3.103383 2.170631 2.736684 3.772006 2.641620 3.755255 4.347362 3.741883 4.884853 5.015379 1.773206 0.000000 2.653921 1.021128 2.214605 2.822610 3.349933 4.317179 3.196192 2.962179 5.295399 4.416655 3.325726 5.497336 2.100876 3.065205 4.434500 2.695473 4.232527 3.829860 4.812330 4.618463 2.601912 3.819086 3.981949 3.245682 0.000000 8.213643 6.011109 4.780975 3.523526 5.252838 2.188251 3.978738 5.163288 1.107401 3.510141 6.764069 2.192462 7.049849 5.538525 6.520270 3.779495 5.206063 4.927854 2.497958 2.507953 5.033607 4.191016 4.641296 6.181378 6.303390 0.000000 7.540796 5.244965 4.267761 2.843351 5.225527 2.179877 3.398609 4.618058 1.110193 2.830375 6.584564 2.178022 6.483805 4.568291 5.662496 2.582973 5.429280 5.075737 3.092024 2.487606 4.240108 4.064345 4.406005 5.720308 5.267336 1.779442 0.000000 6.439301 4.544061 4.264077 2.829972 5.223711 3.388390 2.182730 5.256640 2.828429 1.110233 6.193015 2.180028 5.675024 5.240556 6.678027 2.554224 5.908051 4.860364 4.070201 4.213598 2.514719 3.088929 5.549299 6.217773 4.329957 3.841723 2.659788 0.000000 6.517768 5.006845 4.791637 3.518916 5.267041 3.984936 2.187041 6.096209 3.509872 1.107192 6.147082 2.192185 5.814567 6.452428 7.951549 3.757725 6.015417 4.575116 4.218684 5.031779 2.516215 2.493279 6.352161 6.939453 5.015636 4.356699 3.840446 1.779296 0.000000 2.906991 2.993067 3.069149 4.549615 2.225741 5.282742 5.101158 3.381699 6.771379 6.630236 1.105925 7.162632 2.157939 4.664868 5.403273 5.218581 2.446933 3.064064 5.019885 5.356778 5.016393 4.846230 3.867905 2.698078 3.900720 7.398423 7.245136 7.099495 7.181943 0.000000 2.792688 3.184446 3.403603 4.513438 2.236218 5.311172 4.510680 4.370578 6.628437 6.008523 1.102091 6.640166 2.175753 5.670406 6.709899 5.356000 2.855221 2.403070 4.875488 5.727382 4.360947 3.977705 4.831621 4.048808 4.107379 7.295717 7.250199 6.654938 6.317100 1.776903 0.000000 8.280869 6.305846 5.538845 4.008925 6.089433 3.520877 3.517445 6.419428 2.190660 2.193117 7.376632 1.107236 7.328329 6.664041 7.941656 4.129250 6.459958 5.489694 3.853160 4.347560 4.359486 3.828619 6.284719 7.440918 6.385808 2.539545 2.494239 2.501717 2.539989 8.262004 7.720735 0.000000 7.408901 5.599224 4.724048 3.430977 4.853343 2.849965 2.835319 5.776966 2.180906 2.179602 6.155561 1.109945 6.391171 6.424160 7.738283 4.023447 5.173913 4.083327 2.681275 3.847604 3.835101 2.643530 5.585678 6.672090 5.945909 2.501086 3.091897 3.092587 2.501196 7.054052 6.362112 1.780263 0.000000 4.486330 2.746480 2.843100 3.435180 4.255044 4.412464 4.588475 2.184082 5.403655 5.535116 4.570569 6.190898 3.816376 1.108998 2.174501 2.887653 4.642162 5.042124 5.158817 4.134912 4.444476 5.330974 3.094689 2.555982 2.401711 6.233709 5.084196 5.221008 6.429152 4.691906 5.615398 6.995930 6.811790 0.000000 5.763569 3.580158 2.939583 2.874544 4.383108 3.306607 4.272297 2.190837 4.082372 4.886058 5.236811 5.155174 4.835241 1.107771 2.176151 2.194859 4.558059 4.997788 4.232465 2.813540 4.525893 5.058081 2.515171 3.093591 3.433804 4.777651 3.637848 4.549139 5.929663 5.469759 6.258710 5.864841 5.857741 1.778717 0.000000 5.843300 4.547167 4.269876 5.202444 5.186451 5.664315 6.596926 2.829744 6.837324 7.618500 5.409710 7.943287 5.170689 2.197976 1.106053 4.915674 5.068802 6.201237 6.212237 4.966850 6.646121 7.118386 3.205976 2.546647 4.589090 7.379457 6.603456 7.435052 8.591132 5.012770 6.498721 8.785746 8.431314 2.531910 3.102809 0.000000 6.872227 5.093909 4.328109 4.848387 5.278771 4.844638 6.381156 2.822811 5.846117 7.163767 5.971953 7.164532 5.958888 2.199523 1.106409 4.547519 4.972509 6.153396 5.454851 3.923757 6.704003 6.912419 2.629013 3.070486 5.209717 6.192121 5.568480 6.986902 8.227458 5.733009 7.050561 7.915798 7.676559 3.103609 2.548994 1.785771 0.000000 6.794621 5.153210 4.829369 5.269717 6.076078 5.655546 6.666383 3.528732 6.489742 7.375296 6.551176 7.655729 6.109085 2.203390 1.105228 4.652063 6.060699 6.944480 6.453336 4.924880 6.753497 7.397676 3.825942 3.766403 4.925626 7.029910 5.981734 6.964437 8.392305 6.386974 7.650652 8.327182 8.338968 2.525485 2.515698 1.786890 1.787022 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H23NO</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="-3.107138"
                                 y3="-2.332968"
                                 z3="-0.980932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.383986"
                                 y3="-0.736236"
                                 z3="-0.757528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.592264"
                                 y3="-0.007895"
                                 z3="0.271636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.912723"
                                 y3="0.084347"
                                 z3="-0.162436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.836816"
                                 y3="-0.912502"
                                 z3="1.534741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.808199"
                                 y3="0.755398"
                                 z3="0.915227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.526624"
                                 y3="-1.278993"
                                 z3="-0.580719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.22698"
                                 y3="1.403166"
                                 z3="0.51213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.269002"
                                 y3="0.914953"
                                 z3="0.425884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.97922"
                                 y3="-1.112002"
                                 z3="-1.087991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.150633"
                                 y3="-1.685185"
                                 z3="1.251567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.873392"
                                 y3="-0.435414"
                                 z3="-0.023201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.30007"
                                 y3="-1.660461"
                                 z3="-0.280014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.210236"
                                 y3="2.369734"
                                 z3="-0.693898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.990209"
                                 y3="3.671269"
                                 z3="-0.404427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.94768"
                                 y3="0.736124"
                                 z3="-1.064552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.890583"
                                 y3="-0.302902"
                                 z3="2.452086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.005227"
                                 y3="-1.627009"
                                 z3="1.656544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.799491"
                                 y3="0.134665"
                                 z3="1.835393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.408098"
                                 y3="1.748512"
                                 z3="1.194455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.902271"
                                 y3="-1.755882"
                                 z3="-1.359148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.533089"
                                 y3="-1.972168"
                                 z3="0.285477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.723376"
                                 y3="1.885404"
                                 z3="1.372838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.280317"
                                 y3="1.241218"
                                 z3="0.820373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.344853"
                                 y3="-0.504205"
                                 z3="-1.751174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.886403"
                                 y3="1.365428"
                                 z3="1.227273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.28883"
                                 y3="1.623097"
                                 z3="-0.428906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.977363"
                                 y3="-0.493133"
                                 z3="-2.009737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.39493"
                                 y3="-2.099261"
                                 z3="-1.367955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.038648"
                                 y3="-1.196351"
                                 z3="1.693766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.140975"
                                 y3="-2.727512"
                                 z3="1.609429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.896475"
                                 y3="-0.28389"
                                 z3="-0.418568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.964905"
                                 y3="-1.1067"
                                 z3="0.85599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.657759"
                                 y3="1.870685"
                                 z3="-1.577384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.167034"
                                 y3="2.624279"
                                 z3="-0.9661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.050585"
                                 y3="3.454423"
                                 z3="-0.176536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.562946"
                                 y3="4.205519"
                                 z3="0.46515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.963943"
                                 y3="4.358569"
                                 z3="-1.269562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" 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 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H23NO/c1-2-9-13(10-8-12(15)14-13)11-6-4-3-5-7-11/h11,14H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,10,6,7,11,8,5,4,13,3,2,1/E:(4,5)(6,7)/CRV:12.3,15.1/rA:38O1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s3;s6;s7;s5;s9s10;s1s2s11;s8;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6927748 0.4276787 0.3158516</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= 9316 NPrTT= 46137 LenC2= 8754 LenP2D= 29046.</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= 196 RedAO= T EigKep= 1.25D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38.</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">-637.914168895062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-637.911830419227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002338475835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.169679491869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257849072642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-637.205783260179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.963896231690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.226758394532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.020975134353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.319366010722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092607616189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321027443151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001661432429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321370543168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000343100017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321387423070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016879902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321705033253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317610183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321705379746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000346494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321705337071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321705559136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321705595495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321705595910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321705596045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-638.321705596031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-638.321705596</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.349033502730e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.635157938133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.286086185807e+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=190329617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136558 IEndB=      136558 NGot=   939524096 MDV=   753017068</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017068 LenY=   752978211</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=  19306 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523516 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=190204042.</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= 19306 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 1.44D+02 5.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 3.70D+01 2.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 1.05D-01 2.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 4.13D-05 3.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 1.61D-09 2.65D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 8.12D-14 3.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 117 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 143.63 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">158.761 8.572 146.057 0.776 1.549 126.087</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">236.823 28.129 231.806 7.450 4.251 223.159</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">PT2682.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 21:26:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.72035 -14.01412 -9.98844 -9.95276 -9.90634 -9.90339 -9.90250 -9.89955 -9.89737 -9.89546 -9.89382 -9.89155 -9.89101 -9.89009 -9.88757 -0.93255 -0.85212 -0.75697 -0.72288 -0.70633 -0.68422 -0.66903 -0.64194 -0.59648 -0.55920 -0.54839 -0.54052 -0.52584 -0.51592 -0.49185 -0.44429 -0.43019 -0.41252 -0.40875 -0.39592 -0.39084 -0.38535 -0.37933 -0.36900 -0.35766 -0.35229 -0.34355 -0.33554 -0.33461 -0.33177 -0.32195 -0.31765 -0.30964 -0.30316 -0.29993 -0.29358 -0.28591 -0.27960 -0.26722 -0.26082 -0.25778 -0.20592 -0.18865</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.00905 0.05761 0.07032 0.07574 0.08410 0.08953 0.09037 0.09698 0.10675 0.11111 0.11124 0.12225 0.12927 0.13175 0.13797 0.14611 0.15058 0.16182 0.16665 0.16787 0.17197 0.17487 0.17811 0.18390 0.18544 0.19151 0.19338 0.20033 0.20478 0.20695 0.21113 0.21750 0.22360 0.23092 0.23597 0.24610 0.24701 0.25563 0.26903 0.27555 0.28112 0.28271 0.29228 0.29677 0.30997 0.31816 0.32665 0.32846 0.34605 0.34715 0.35908 0.36616 0.37655 0.38121 0.38796 0.39420 0.40152 0.41240 0.41731 0.42904 0.44137 0.44885 0.45940 0.47944 0.48378 0.48751 0.49277 0.49791 0.51894 0.53057 0.53814 0.56141 0.59466 0.60098 0.62191 0.68237 0.69706 0.70269 0.72000 0.74675 0.75689 0.79544 0.81131 0.83229 0.84772 0.86563 0.87402 0.88617 0.92521 0.94012 0.95198 0.96462 0.97070 0.98502 1.00254 1.00869 1.02669 1.04856 1.06509 1.07517 1.09111 1.10010 1.11296 1.12390 1.13132 1.15393 1.16993 1.17528 1.19557 1.20295 1.21764 1.23243 1.25310 1.26617 1.26984 1.28116 1.37442 1.40578 1.42497 1.45436 1.51081 1.56198 1.69206 22.41830 22.47585 22.53489 22.57728 22.60052 22.61257 22.64315 22.66358 22.67224 22.67627 22.69184 22.70724 22.71319 31.52741 41.57048</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.253420 -0.435395 0.443584 -0.073687 -0.523168 -0.461998 -0.447760 -0.436386 -0.409165 -0.407194 -0.541638 -0.382333 0.110969 -0.377433 -0.698299 0.189983 0.226763 0.225746 0.207105 0.209862 0.218032 0.188623 0.199611 0.205484 0.301863 0.199576 0.191926 0.190252 0.203106 0.245081 0.250793 0.200471 0.189839 0.197440 0.206215 0.215867 0.210568 0.219118</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.253420 -0.133532 0.443584 0.116297 -0.070659 -0.045031 -0.041106 -0.031291 -0.017663 -0.013836 -0.045763 0.007977 0.110969 0.026221 -0.052746</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">1.34808874e+00 1.22898282e+00 6.85736371e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.58760928e+02 8.57171044e+00 1.46056928e+02 7.75663699e-01 1.54887115e+00 1.26086960e+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">-14.7740 -10.3004 0.0002 0.0003 0.0005 5.6027 45.2382 49.7091 72.4540</array>
                     </module>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H23NO/c1-2-9-13(10-8-12(15)14-13)11-6-4-3-5-7-11/h11,14H,2-10H2,1H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
