<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211612</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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="-0.1643"
                        y3="1.31265"
                        z3="2.18495"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.02417"
                        y3="-0.13953"
                        z3="0.43705"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.67039"
                        y3="0.34691"
                        z3="-0.13574"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2619"
                        y3="-0.7751"
                        z3="0.95974"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8897"
                        y3="1.45903"
                        z3="0.47733"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.00314"
                        y3="-2.23514"
                        z3="1.39498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.32788"
                        y3="-0.7039"
                        z3="-0.12224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.62055"
                        y3="0.86746"
                        z3="1.14112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.62249"
                        y3="0.82068"
                        z3="-1.18889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.66537"
                        y3="2.27499"
                        z3="1.51228"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20664"
                        y3="-2.3063"
                        z3="2.69281"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.42026"
                        y3="-0.38101"
                        z3="-1.72265"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.42973"
                        y3="0.1446"
                        z3="0.05844"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.22417"
                        y3="-1.4625"
                        z3="-1.29712"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.42138"
                        y3="0.22609"
                        z3="-0.92314"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.21685"
                        y3="-1.37711"
                        z3="-2.27736"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.34958"
                        y3="0.03704"
                        z3="-2.85771"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.31748"
                        y3="-0.53458"
                        z3="-2.09195"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.59338"
                        y3="-0.18391"
                        z3="1.86458"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.5275"
                        y3="2.14322"
                        z3="-0.33878"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.47474"
                        y3="-2.7911"
                        z3="0.59702"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.97856"
                        y3="-2.74713"
                        z3="1.52249"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.40323"
                        y3="-0.55434"
                        z3="-0.38992"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1815"
                        y3="-0.16243"
                        z3="0.59524"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.02658"
                        y3="1.27437"
                        z3="-2.01178"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.31584"
                        y3="1.60891"
                        z3="-0.82443"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.09689"
                        y3="1.64369"
                        z3="2.29808"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.9949"
                        y3="2.9793"
                        z3="2.03159"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.47281"
                        y3="2.85304"
                        z3="1.05489"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.7341"
                        y3="-1.81518"
                        z3="3.52052"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.01941"
                        y3="-3.34389"
                        z3="2.98906"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.76527"
                        y3="-1.8060"
                        z3="2.59697"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.00725"
                        y3="-0.84614"
                        z3="-0.90684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.71948"
                        y3="-1.16587"
                        z3="-2.07413"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.51266"
                        y3="0.74709"
                        z3="0.96294"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.37167"
                        y3="-2.12109"
                        z3="-1.45001"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.07622"
                        y3="0.79107"
                        z3="-2.53389"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.79359"
                        y3="0.45771"
                        z3="-3.70395"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.91761"
                        y3="-0.82077"
                        z3="-3.23732"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.27519"
                        y3="0.88572"
                        z3="-0.77689"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.1321"
                        y3="-1.96833"
                        z3="-3.18738"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.08995"
                        y3="-0.47002"
                        z3="-2.85534"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <formula concise="C15H24N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17H,4-5,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,10,12,6,18,15,16,13,14,9,5,7,4,8,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.3,18.1/rA:42O1NNCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s1s2s5;s3;s5;s6;s9;s7;s7;s13;s14;s12;s15s16;s4;s5;s6;s6;s2;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s17;s15;s16;s18;/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-1968.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=000211612.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000211612</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 14 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 2 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 4 8 23 5 9 24 6 7 19 8 10 20 11 21 22 13 14 12 25 26 27 28 29 30 31 32 17 33 34 15 35 16 36 18 40 18 41 37 38 39 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2231 1.4863 1.3876 1.0191 1.4907 1.4967 1.0271 1.5454 1.5205 1.1305 1.5496 1.5292 1.1249 1.5244 1.1068 1.109 1.4024 1.4024 1.538 1.1127 1.1113 1.0965 1.1024 1.0933 1.0975 1.0952 1.0973 1.5254 1.1075 1.1093 1.3977 1.0899 1.3977 1.0881 1.3984 1.0888 1.3984 1.0885 1.0961 1.0965 1.0966 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">4 4 8 5 5 9 2 2 2 6 6 7 3 3 3 8 8 10 4 4 4 11 11 21 4 4 13 1 1 2 3 3 3 12 12 25 5 5 5 27 27 28 6 6 6 30 30 31 9 9 9 17 17 33 7 7 15 7 7 16 13 13 18 14 14 18 12 12 12 37 37 38 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 23 23 9 24 24 6 7 19 7 19 19 8 10 20 10 20 20 11 21 22 21 22 22 13 14 14 2 5 5 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 34 33 34 34 15 35 35 16 36 36 18 40 40 18 41 41 37 38 39 38 39 39 16 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">121.2526 117.4222 120.8148 112.7298 109.7474 109.9501 111.322 108.2728 107.5786 111.2257 108.5262 109.845 108.6806 114.2524 108.9062 109.221 106.2163 109.2567 111.8006 110.5765 108.7411 109.9322 109.8846 105.7179 119.1742 121.2632 119.5613 121.5919 122.1504 116.1185 109.0771 107.9852 112.9958 109.8598 110.1448 106.7079 112.1752 110.5614 111.9366 105.6407 108.2755 107.966 111.7201 111.3365 111.5392 107.5849 106.7096 107.7084 111.108 110.331 109.578 109.8974 110.0598 105.7286 120.1485 120.076 119.7746 120.1311 120.2057 119.6631 120.1695 119.8254 120.005 120.1859 119.8573 119.9567 111.8757 111.7476 111.0251 107.4718 107.2775 107.1933 119.8025 120.0953 120.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">8 8 8 23 23 23 4 4 23 23 9 9 9 24 24 24 5 5 5 24 24 24 2 2 2 7 7 7 19 19 19 2 2 6 6 19 19 3 3 10 10 20 20 3 3 3 8 8 8 20 20 20 4 4 4 21 21 21 22 22 22 4 4 14 14 4 4 13 13 3 3 3 25 25 25 26 26 26 9 9 9 33 33 33 34 34 34 7 7 35 35 7 7 36 36 13 13 40 40 14 14 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">6 7 19 6 7 19 1 5 1 5 8 10 20 8 10 20 12 25 26 12 25 26 11 21 22 11 21 22 11 21 22 13 14 13 14 13 14 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 35 15 35 16 36 16 36 17 33 34 17 33 34 17 33 34 37 38 39 37 38 39 37 38 39 18 40 18 40 18 41 18 41 16 42 16 42 15 42 15 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">110.3007 -127.1405 -8.4796 -61.5675 60.9914 179.6523 3.401 179.1988 174.9945 -9.2077 -159.7046 78.0544 -44.4016 77.3778 -44.8631 -167.3192 -177.76 62.8864 -54.8969 -54.9558 -174.3094 67.9073 -73.1447 49.6986 165.3523 166.0132 -71.1435 44.5102 45.0666 167.9099 -76.4364 110.3285 -69.247 -127.054 53.3705 -6.8847 173.5398 -143.8286 40.3992 -18.5835 165.6443 99.1358 -76.6364 54.0273 171.6622 -67.9253 -67.9177 49.7171 170.1297 176.292 -66.0731 54.3394 -60.2293 179.4565 59.1087 176.5617 56.2475 -64.1003 60.6113 -59.7029 179.9493 -179.9872 -0.3248 -0.4043 179.258 179.8926 -0.1727 0.3187 -179.7466 -176.7088 61.1447 -54.8705 -58.5257 179.3277 63.3126 58.7384 -63.4082 -179.4233 -60.1921 60.3711 179.9931 62.2059 -177.2309 -57.6089 178.2508 -61.186 58.436 0.2116 -179.9282 -179.4518 0.4084 -0.04 179.9683 -179.9751 0.0332 0.0691 179.9842 -179.7908 0.1243 -0.1549 179.9301 179.8369 -0.0782</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12246 NPrTT= 61176 LenC2= 10814 LenP2D= 33972.</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= 228 RedAO= T EigKep= 9.48D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 38 out of a maximum of 230</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="120">0.00052 0.00183 0.00239 0.00266 0.00296 0.00386 0.00404 0.00453 0.00611 0.00792 0.01162 0.01618 0.02026 0.02063 0.02104 0.02112 0.02113 0.02121 0.02156 0.02268 0.02353 0.03201 0.03496 0.03593 0.03733 0.04243 0.04477 0.04669 0.04814 0.04828 0.05298 0.05468 0.05528 0.05535 0.05548 0.05579 0.05600 0.05694 0.05720 0.06728 0.06984 0.08287 0.08405 0.08992 0.11728 0.12159 0.12300 0.12549 0.12848 0.15231 0.15598 0.15766 0.15955 0.15982 0.15997 0.16005 0.16008 0.16017 0.16022 0.16077 0.16081 0.16165 0.16316 0.18534 0.19173 0.19575 0.19959 0.21662 0.21871 0.21976 0.22157 0.22264 0.22510 0.23516 0.24247 0.25234 0.26480 0.26681 0.28287 0.28794 0.29115 0.29907 0.30517 0.31047 0.31298 0.31869 0.32330 0.32368 0.32515 0.32698 0.32845 0.32949 0.33075 0.33262 0.33407 0.33861 0.33963 0.34060 0.34080 0.34116 0.34163 0.34308 0.34384 0.34835 0.34896 0.34984 0.35037 0.35164 0.36125 0.40873 0.41610 0.42293 0.43497 0.44491 0.45295 0.45916 0.46042 0.48433 0.51432 0.84925</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.89037742D-09.</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">0.00367774 0.00000478 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.40638 2.79587 2.59376 1.95196 2.81778 2.80852 1.95060 2.92469 2.90884 2.09373 2.93867 2.92352 2.09595 2.91415 2.09676 2.09198 2.68476 2.67828 2.91307 2.09279 2.11109 2.09117 2.08339 2.08832 2.08956 2.08855 2.08845 2.91724 2.09786 2.09159 2.66681 2.07295 2.67319 2.07040 2.67495 2.07112 2.67004 2.07165 2.09052 2.09020 2.08758 2.07111 2.15632 2.13299 1.98938 2.02053 1.92587 1.92694 1.92570 1.92506 1.82810 1.99956 1.89611 1.88055 1.93991 2.00082 1.86244 1.92619 1.83411 1.89091 1.96637 1.91677 1.89074 1.91245 1.91521 1.85913 2.06611 2.14628 2.07057 2.17434 2.12532 1.98315 1.93827 1.88208 1.96484 1.90846 1.90269 1.86543 1.93101 1.91854 1.93370 1.87814 1.89579 1.90556 1.93656 1.93979 1.93815 1.88386 1.87623 1.88682 1.96038 1.90733 1.89666 1.90989 1.92536 1.86150 2.10831 2.07471 2.10016 2.10611 2.09804 2.07902 2.09692 2.09145 2.09481 2.09886 2.09086 2.09345 1.94077 1.93800 1.94014 1.88031 1.88129 1.88067 2.08559 2.09939 2.09819 2.33949 -1.71709 0.30197 -0.91005 1.31656 -2.94757 -0.04259 3.06968 -3.08425 0.02802 -2.58863 1.49532 -0.59810 1.49033 -0.70891 -2.80232 3.14093 1.05028 -1.00318 -0.93857 -3.02923 1.20050 -1.12882 1.00823 3.03224 2.96951 -1.17662 0.84739 0.86597 3.00302 -1.25615 1.32363 -1.79489 -2.77437 0.39029 -0.66224 2.50242 -2.94326 0.22673 -0.70325 2.46674 1.33173 -1.78147 1.02682 3.09870 -1.07682 -1.17952 0.89236 3.00002 3.10434 -1.10697 1.00069 -1.07856 3.10827 1.00710 3.06514 0.96879 -1.13238 1.02962 -1.06673 3.11528 -3.11789 0.02031 0.00166 3.13986 3.11543 -0.03219 -0.00304 3.13252 -3.13579 1.02438 -1.00062 -1.06092 3.09925 1.07425 0.97277 -1.15025 3.10793 -1.04496 1.04853 -3.14113 1.07659 -3.11310 -1.01958 3.11940 -1.07030 1.02323 0.00057 -3.13632 -3.13758 0.00871 0.00222 3.13937 -3.13341 0.00375 -0.00143 -3.13893 3.13545 -0.00205 0.00005 3.13755 -3.13710 0.00041</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">0.000016 0.000004 0.015162 0.003678</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.474836e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 4 8 23 5 9 24 6 7 19 8 10 20 11 21 22 13 14 12 25 26 27 28 29 30 31 32 17 33 34 15 35 16 36 18 40 18 41 37 38 39 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2734 1.4795 1.3726 1.0329 1.4911 1.4862 1.0322 1.5477 1.5393 1.108 1.5551 1.5471 1.1091 1.5421 1.1096 1.107 1.4207 1.4173 1.5415 1.1075 1.1171 1.1066 1.1025 1.1051 1.1057 1.1052 1.1052 1.5437 1.1101 1.1068 1.4112 1.097 1.4146 1.0956 1.4155 1.096 1.4129 1.0963 1.1063 1.1061 1.1047 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">4 4 8 5 5 9 2 2 2 6 6 7 3 3 3 8 8 10 4 4 4 11 11 21 4 4 13 1 1 2 3 3 3 12 12 25 5 5 5 27 27 28 6 6 6 30 30 31 9 9 9 17 17 33 7 7 15 7 7 16 13 13 18 14 14 18 12 12 12 37 37 38 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 23 23 9 24 24 6 7 19 7 19 19 8 10 20 10 20 20 11 21 22 21 22 22 13 14 14 2 5 5 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 17 33 34 33 34 34 15 35 35 16 36 36 18 40 40 18 41 41 37 38 39 38 39 39 16 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">123.5478 122.2116 113.983 115.7677 110.3444 110.4056 110.3342 110.298 104.7423 114.5661 108.6392 107.7477 111.1489 114.6383 106.7102 110.3626 105.0869 108.3414 112.665 109.8226 108.3314 109.5751 109.7333 106.5201 118.3792 122.9729 118.635 124.5804 121.7717 113.626 111.0547 107.8353 112.5768 109.3466 109.0159 106.881 110.6385 109.924 110.7929 107.6092 108.6208 109.1804 110.9569 111.1417 111.0477 107.937 107.5003 108.107 112.3216 109.282 108.6703 109.4286 110.315 106.6563 120.7975 118.8719 120.3304 120.671 120.2089 119.1193 120.1446 119.8313 120.0236 120.256 119.7976 119.9459 111.1978 111.0394 111.1618 107.7338 107.7902 107.7544 119.4957 120.2862 120.2177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">8 8 8 23 23 23 4 4 23 23 9 9 9 24 24 24 5 5 5 24 24 24 2 2 2 7 7 7 19 19 19 2 2 6 6 19 19 3 3 10 10 20 20 3 3 3 8 8 8 20 20 20 4 4 4 21 21 21 22 22 22 4 4 14 14 4 4 13 13 3 3 3 25 25 25 26 26 26 9 9 9 33 33 33 34 34 34 7 7 35 35 7 7 36 36 13 13 40 40 14 14 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">6 7 19 6 7 19 1 5 1 5 8 10 20 8 10 20 12 25 26 12 25 26 11 21 22 11 21 22 11 21 22 13 14 13 14 13 14 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 35 15 35 16 36 16 36 17 33 34 17 33 34 17 33 34 37 38 39 37 38 39 37 38 39 18 40 18 40 18 41 18 41 16 42 16 42 15 42 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">134.043 -98.382 17.3014 -52.1418 75.4332 -168.8834 -2.4403 175.8797 -176.7146 1.6054 -148.3177 85.6752 -34.2685 85.3897 -40.6173 -160.5611 179.9622 60.1763 -57.4782 -53.7761 -173.562 68.7835 -64.6768 57.7674 173.7344 170.1406 -67.4152 48.5519 49.6164 172.0606 -71.9724 75.8386 -102.8398 -158.9598 22.3617 -37.9434 143.3781 -168.6364 12.9906 -40.2931 141.3338 76.3024 -102.0706 58.8327 177.5424 -61.6975 -67.5814 51.1284 171.8885 177.8654 -63.4248 57.3353 -61.7969 178.0909 57.7028 175.6199 55.5076 -64.8805 58.993 -61.1192 178.4927 -178.6419 1.1637 0.0949 179.9006 178.5008 -1.8446 -0.1744 179.4801 -179.6673 58.6927 -57.3312 -60.786 177.574 61.5501 55.7355 -65.9046 178.0716 -59.872 60.0762 -179.9737 61.6843 -178.3675 -58.4174 178.7285 -61.3234 58.6268 0.0326 -179.698 -179.7702 0.4991 0.1272 179.8729 -179.5311 0.2146 -0.0821 -179.8476 179.648 -0.1174 0.003 179.7686 -179.7423</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.164304"
                                 y3="1.312645"
                                 z3="2.184951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.024165"
                                 y3="-0.139531"
                                 z3="0.437054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.670393"
                                 y3="0.346913"
                                 z3="-0.135743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.261904"
                                 y3="-0.7751"
                                 z3="0.95974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.889695"
                                 y3="1.459034"
                                 z3="0.477328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.003139"
                                 y3="-2.235142"
                                 z3="1.394982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.327884"
                                 y3="-0.703896"
                                 z3="-0.122243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.620551"
                                 y3="0.867464"
                                 z3="1.14112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.622485"
                                 y3="0.820684"
                                 z3="-1.188893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.665369"
                                 y3="2.274987"
                                 z3="1.512277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.206637"
                                 y3="-2.306304"
                                 z3="2.692813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.420256"
                                 y3="-0.381014"
                                 z3="-1.722651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.429728"
                                 y3="0.144604"
                                 z3="0.05844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.224165"
                                 y3="-1.462503"
                                 z3="-1.297124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.421377"
                                 y3="0.226093"
                                 z3="-0.92314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.216845"
                                 y3="-1.377108"
                                 z3="-2.277355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.349583"
                                 y3="0.037037"
                                 z3="-2.857705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.317481"
                                 y3="-0.534582"
                                 z3="-2.091947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.593384"
                                 y3="-0.183906"
                                 z3="1.864583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.527498"
                                 y3="2.143216"
                                 z3="-0.338783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.474744"
                                 y3="-2.791097"
                                 z3="0.597015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.978564"
                                 y3="-2.747134"
                                 z3="1.522494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.403229"
                                 y3="-0.554343"
                                 z3="-0.389917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.181499"
                                 y3="-0.16243"
                                 z3="0.595237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.026579"
                                 y3="1.27437"
                                 z3="-2.011783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.315844"
                                 y3="1.608911"
                                 z3="-0.824433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.096886"
                                 y3="1.643692"
                                 z3="2.298077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.994897"
                                 y3="2.979304"
                                 z3="2.031587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.472809"
                                 y3="2.853038"
                                 z3="1.054885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.734096"
                                 y3="-1.815184"
                                 z3="3.520517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.019412"
                                 y3="-3.343885"
                                 z3="2.989055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.765274"
                                 y3="-1.805996"
                                 z3="2.596968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.007252"
                                 y3="-0.84614"
                                 z3="-0.906839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.719484"
                                 y3="-1.165873"
                                 z3="-2.074131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.512662"
                                 y3="0.747086"
                                 z3="0.962942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.371671"
                                 y3="-2.121086"
                                 z3="-1.450014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.076218"
                                 y3="0.791072"
                                 z3="-2.53389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.793591"
                                 y3="0.457707"
                                 z3="-3.703949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.917606"
                                 y3="-0.820772"
                                 z3="-3.237316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.275187"
                                 y3="0.885718"
                                 z3="-0.776891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.132104"
                                 y3="-1.96833"
                                 z3="-3.187379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.089954"
                                 y3="-0.470023"
                                 z3="-2.855338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17H,4-5,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,10,12,6,18,15,16,13,14,9,5,7,4,8,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.3,18.1/rA:42O1NNCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s1s2s5;s3;s5;s6;s9;s7;s7;s13;s14;s12;s15s16;s4;s5;s6;s6;s2;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s17;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.280237 0.000000 3.549471 2.797386 0.000000 2.809607 1.486320 4.233433 0.000000 2.431950 2.493971 1.490691 3.893155 0.000000 3.817560 2.503518 4.743940 1.545354 4.780953 0.000000 3.949757 2.436892 5.107559 1.520549 4.777627 2.530145 0.000000 1.223082 1.387590 2.470466 2.504906 1.549613 3.510980 3.571908 0.000000 4.856322 4.106552 1.496684 5.569597 2.487236 6.116443 6.234499 3.800363 0.000000 2.762955 3.770888 2.536428 5.003179 1.529238 5.814892 6.039700 2.510012 3.213625 0.000000 3.673188 3.133153 4.828829 2.541991 4.845694 1.524416 3.871943 3.628332 6.285529 5.534466 0.000000 6.020877 4.947274 2.471877 6.295829 3.824843 6.524618 6.942835 4.919110 1.537990 4.538582 6.679162 0.000000 4.336293 3.438305 6.106563 2.521440 5.495403 3.652105 1.402376 4.254349 7.193513 6.618337 4.830651 8.066648 0.000000 5.052829 3.098004 5.345979 2.547922 5.348636 3.055374 1.402351 4.412050 6.277577 6.765287 4.549947 6.745296 2.423578 0.000000 5.645290 4.617281 7.136371 3.811810 6.581116 4.807881 2.426732 5.485760 8.070185 7.768603 6.103457 8.898442 1.397679 2.796241 0.000000 6.211209 4.369533 6.497563 3.829229 6.458230 4.372960 2.426515 5.608002 7.265774 7.893006 5.884499 7.721736 2.795866 1.397698 2.419721 0.000000 7.344568 6.305853 3.831861 7.677513 5.011521 7.975288 8.183840 6.248516 2.526243 5.595549 8.195796 1.525373 9.251582 7.876909 9.962427 8.701741 0.000000 6.464557 4.998447 7.309867 4.325181 7.007475 5.102494 2.804799 6.066516 8.105264 8.345316 6.552249 8.746886 2.423544 2.423789 1.398403 1.398437 9.714178 0.000000 2.330615 2.121852 4.739501 1.130544 4.093357 2.185517 2.181137 2.555442 6.126843 4.930238 2.667134 7.005067 2.596581 3.468297 3.992123 4.605975 8.399620 4.816410 0.000000 2.986198 2.867144 2.138724 4.240695 1.124868 5.346034 4.797594 2.154114 2.619303 2.176818 5.656503 4.081039 5.359695 5.290993 6.277416 6.217679 5.038779 6.663930 4.473279 0.000000 4.446417 2.694329 4.502880 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0.000000 5.136093 4.846037 2.185050 6.322820 2.757398 6.927779 7.069743 4.250686 1.111251 2.937335 6.939219 2.185749 7.932058 7.240769 8.846522 8.232174 2.770126 8.985291 6.735278 2.880314 6.658102 8.006420 4.491885 2.537686 1.784355 0.000000 2.953375 4.047746 2.790522 5.161468 2.192381 5.715867 6.387272 2.841358 3.621126 1.096459 5.164451 4.692227 7.061156 7.133548 8.301211 8.361998 5.851331 8.887633 5.052392 3.108944 5.942853 6.755818 4.394594 2.483727 4.326226 3.352184 0.000000 2.480392 4.043053 3.476075 5.084403 2.176697 6.048465 6.073828 2.672382 4.204780 1.102396 5.763820 5.591816 6.430816 6.972120 7.581501 8.044101 6.619368 8.318476 4.786392 2.556591 6.438529 6.988538 4.569874 3.652618 4.507772 3.927037 1.751929 0.000000 3.820480 4.643922 2.888274 5.965731 2.187023 6.785230 6.905465 3.476394 3.031073 1.093302 6.545223 4.367088 7.481546 7.524052 8.551701 8.587749 5.173055 9.059092 5.961959 2.496075 6.902831 7.829307 4.808328 3.064178 3.477897 2.406324 1.774644 1.775982 0.000000 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5168277 0.2001286 0.1765407</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.93200 -9.92028 -9.90668 -9.90200 -9.90022 -9.90015 -9.89982 -9.89710 -9.89536 -9.89121 -9.88315 -9.87578 -9.87285 -0.95708 -0.83668 -0.82344 -0.77964 -0.71835 -0.70755 -0.67745 -0.67579 -0.66887 -0.61633 -0.59904 -0.56571 -0.55369 -0.53746 -0.53540 -0.51599 -0.51036 -0.46917 -0.45119 -0.42793 -0.42208 -0.41871 -0.40865 -0.40227 -0.39061 -0.38522 -0.37708 -0.37367 -0.36849 -0.35682 -0.34972 -0.34224 -0.33460 -0.33224 -0.33012 -0.32548 -0.31654 -0.30877 -0.30644 -0.30473 -0.29639 -0.29242 -0.28937 -0.28817 -0.28336 -0.22672 -0.22229 -0.20427 -0.19502 -0.17575</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.03534 -0.03236 -0.00501 0.06456 0.08132 0.08341 0.09557 0.09901 0.10133 0.10321 0.11370 0.11646 0.12062 0.12763 0.13055 0.13584 0.13828 0.14149 0.14553 0.15859 0.15944 0.16617 0.17210 0.17364 0.17764 0.17866 0.18101 0.18514 0.18601 0.19239 0.20645 0.21481 0.21814 0.22081 0.22499 0.22799 0.23230 0.23785 0.24212 0.24901 0.26194 0.26749 0.27351 0.27455 0.27742 0.28590 0.29032 0.29513 0.29943 0.30743 0.31142 0.31854 0.32171 0.32638 0.33062 0.33601 0.34440 0.34686 0.35742 0.36304 0.36662 0.38170 0.39700 0.39861 0.40629 0.40832 0.41105 0.42077 0.42622 0.43098 0.44365 0.45029 0.45682 0.47144 0.47744 0.49246 0.50058 0.50545 0.50848 0.52539 0.54538 0.55000 0.56123 0.57588 0.58324 0.60570 0.62117 0.65155 0.65652 0.66661 0.68568 0.69398 0.72554 0.74086 0.76875 0.77416 0.79135 0.83342 0.84875 0.86861 0.87956 0.88752 0.90255 0.91028 0.93179 0.93712 0.94201 0.95234 0.96397 0.97245 0.98741 1.00682 1.01357 1.02435 1.04697 1.05778 1.06728 1.08089 1.08519 1.09042 1.09458 1.10819 1.12047 1.12379 1.13459 1.14677 1.16399 1.17332 1.18931 1.19553 1.19980 1.21662 1.26628 1.28767 1.33062 1.34076 1.39256 1.40361 1.49245 1.55360 1.56624 1.73729 22.33106 22.45382 22.53012 22.53194 22.56331 22.58116 22.60100 22.61315 22.65003 22.65840 22.66455 22.67111 22.69463 22.69934 22.80072 31.51067 31.54218 41.58883</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="228">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="228">-18.71919 -14.00402 -13.98709 -9.98148 -9.93344 -9.93200 -9.92028 -9.90668 -9.90200 -9.90022 -9.90015 -9.89982 -9.89710 -9.89536 -9.89121 -9.88315 -9.87578 -9.87285 -0.95708 -0.83668 -0.82344 -0.77964 -0.71835 -0.70755 -0.67745 -0.67579 -0.66887 -0.61633 -0.59904 -0.56571 -0.55369 -0.53746 -0.53540 -0.51599 -0.51036 -0.46917 -0.45119 -0.42793 -0.42208 -0.41871 -0.40865 -0.40227 -0.39061 -0.38522 -0.37708 -0.37367 -0.36849 -0.35682 -0.34972 -0.34224 -0.33460 -0.33224 -0.33012 -0.32548 -0.31654 -0.30877 -0.30644 -0.30473 -0.29639 -0.29242 -0.28937 -0.28817 -0.28336 -0.22672 -0.22229 -0.20427 -0.19502 -0.17575 -0.03534 -0.03236 -0.00501 0.06456 0.08132 0.08341 0.09557 0.09901 0.10133 0.10321 0.11370 0.11646 0.12062 0.12763 0.13055 0.13584 0.13828 0.14149 0.14553 0.15859 0.15944 0.16617 0.17210 0.17364 0.17764 0.17866 0.18101 0.18514 0.18601 0.19239 0.20645 0.21481 0.21814 0.22081 0.22499 0.22799 0.23230 0.23785 0.24212 0.24901 0.26194 0.26749 0.27351 0.27455 0.27742 0.28590 0.29032 0.29513 0.29943 0.30743 0.31142 0.31854 0.32171 0.32638 0.33062 0.33601 0.34440 0.34686 0.35742 0.36304 0.36662 0.38170 0.39700 0.39861 0.40629 0.40832 0.41105 0.42077 0.42622 0.43098 0.44365 0.45029 0.45682 0.47144 0.47744 0.49246 0.50058 0.50545 0.50848 0.52539 0.54538 0.55000 0.56123 0.57588 0.58324 0.60570 0.62117 0.65155 0.65652 0.66661 0.68568 0.69398 0.72554 0.74086 0.76875 0.77416 0.79135 0.83342 0.84875 0.86861 0.87956 0.88752 0.90255 0.91028 0.93179 0.93712 0.94201 0.95234 0.96397 0.97245 0.98741 1.00682 1.01357 1.02435 1.04697 1.05778 1.06728 1.08089 1.08519 1.09042 1.09458 1.10819 1.12047 1.12379 1.13459 1.14677 1.16399 1.17332 1.18931 1.19553 1.19980 1.21662 1.26628 1.28767 1.33062 1.34076 1.39256 1.40361 1.49245 1.55360 1.56624 1.73729 22.33106 22.45382 22.53012 22.53194 22.56331 22.58116 22.60100 22.61315 22.65003 22.65840 22.66455 22.67111 22.69463 22.69934 22.80072 31.51067 31.54218 41.58883</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.313165"
                                 y3="1.673611"
                                 z3="1.946156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.105403"
                                 y3="-0.268429"
                                 z3="0.704083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.551446"
                                 y3="0.459578"
                                 z3="-0.057669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.160133"
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                                 z3="1.025817">
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                                 x3="-5.050563"
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                                 x3="4.001608"
                                 y3="-0.38262"
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                           <atom elementType="H"
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                                 id="a38"
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                           </atom>
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                                 id="a39"
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                                 id="a40"
                                 x3="4.244278"
                                 y3="1.620189"
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                                 id="a41"
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                                 z3="-2.836061">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="-0.222199"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17H,4-5,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,10,12,6,18,15,16,13,14,9,5,7,4,8,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.3,18.1/rA:42O1NNCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s1s2s5;s3;s5;s6;s9;s7;s7;s13;s14;s12;s15s16;s4;s5;s6;s6;s2;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s17;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 5.286691 4.758488 2.175234 6.227331 2.819297 6.896141 6.815856 4.311729 1.117138 3.136684 6.983900 2.178656 7.097295 7.453966 7.947139 8.267713 2.768716 8.498485 6.695320 2.816238 6.622780 7.959237 4.186366 2.540330 1.786889 0.000000 3.227452 3.801136 2.829079 5.011302 2.196546 5.624592 6.176930 2.861446 3.810243 1.106602 5.098070 4.891262 6.446880 7.268677 7.700382 8.402590 6.107145 8.598109 4.919589 3.096146 5.901506 6.639650 3.949538 2.517411 4.483365 3.642770 0.000000 2.584446 4.035586 3.491737 5.157355 2.184337 6.177056 6.031956 2.715466 4.293346 1.102484 5.943678 5.692839 5.897703 7.269332 7.026348 8.213768 6.752462 8.112565 4.888960 2.523351 6.586904 7.086150 4.413352 3.686348 4.573317 4.071107 1.782752 0.000000 3.950485 4.562931 2.852219 5.941640 2.197372 6.786094 6.798503 3.511086 3.148825 1.105091 6.555237 4.461645 6.853514 7.835272 7.911347 8.777222 5.330661 8.816182 5.972217 2.497658 6.922866 7.816012 4.530307 2.964397 3.644451 2.580790 1.796314 1.799238 0.000000 4.115597 3.486446 5.460640 2.851846 5.264071 2.195567 4.228149 4.050770 6.922219 5.728280 1.105746 7.421277 5.126126 5.002269 6.446061 6.350549 8.959847 6.976536 2.554010 6.123364 3.105631 2.527036 4.083212 5.175973 7.333652 7.553791 5.209181 5.886006 6.760736 0.000000 5.385609 4.033413 5.608780 3.532969 5.881060 2.197499 4.782010 4.935187 6.941160 6.493638 1.105212 7.061024 5.987373 5.120691 7.203516 6.502872 8.573955 7.429587 3.763936 6.783531 2.506493 2.543173 4.216468 5.183394 7.446350 7.676430 5.903845 6.914625 7.399637 1.787988 0.000000 3.931464 2.724196 4.015014 2.820922 4.177723 2.196273 4.307316 3.370915 5.425177 4.708227 1.105160 5.775654 5.334339 4.995803 6.668229 6.402659 7.318917 7.129322 3.020214 5.148053 2.565327 3.106030 2.945469 3.574303 5.982317 6.062222 4.131303 5.172877 5.613287 1.782976 1.789441 0.000000 6.392295 5.022902 2.734031 6.301279 4.142995 6.402992 7.020107 5.196513 2.176910 4.697652 6.392495 1.110140 7.757173 7.315092 8.660571 8.267024 2.180742 8.897439 7.008942 4.570605 5.818770 7.453961 4.144357 2.465887 3.090858 2.544086 4.672207 5.782506 4.490280 7.227806 6.753142 5.492022 0.000000 6.169838 4.433372 2.712377 5.563498 4.123298 5.745474 5.945456 4.905732 2.166507 5.184220 6.156246 1.106820 6.698359 6.012500 7.417879 6.804169 2.189654 7.469217 6.444002 4.315784 5.022133 6.698773 3.430033 2.953736 2.503470 3.087980 5.375968 6.156503 5.173165 7.064460 6.567329 5.473629 1.778157 0.000000 2.788276 3.127208 5.252817 2.710859 4.392513 4.185563 2.174112 3.133628 6.247514 5.402329 5.109967 7.310646 1.096957 3.431434 2.181359 3.916828 8.480354 3.445846 2.455691 4.257724 4.778565 4.408073 3.923077 5.883616 5.871452 6.898289 5.872051 5.129283 6.284448 5.004664 6.128732 5.272210 7.821823 6.965502 0.000000 5.591227 3.669842 5.636186 2.827589 5.926835 2.656206 2.184409 4.955241 6.506619 7.306937 4.166834 6.658846 3.439740 1.095610 3.918133 2.170215 7.848777 3.437394 3.752503 6.157804 2.260421 2.529469 3.626679 5.988657 6.326767 7.560316 7.409485 7.665179 8.094025 4.800033 4.547124 4.674009 7.048987 5.768749 4.343678 0.000000 7.722413 6.730340 4.206811 8.103181 5.262263 8.516947 8.535375 6.626074 2.831576 5.676861 8.689056 2.200441 8.972671 8.822946 9.639612 9.499990 1.106255 9.892159 8.779642 5.195956 7.954259 9.547330 5.904763 4.378022 3.187197 2.578224 6.017899 6.639143 5.044457 9.454399 9.169765 7.798873 2.546668 3.114713 8.994856 8.748486 0.000000 7.550952 6.310856 4.201736 7.551154 5.257973 8.040610 7.681382 6.411167 2.830684 6.098708 8.524686 2.198311 8.081216 7.779781 8.545187 8.259505 1.106087 8.632199 8.344617 4.983857 7.395777 8.975894 5.433999 4.679415 2.626569 3.125208 6.592302 6.980904 5.673938 9.339351 9.040751 7.794549 3.107903 2.553589 8.269297 7.755794 1.786796 0.000000 8.337055 6.875088 4.688677 8.080413 6.007090 8.253405 8.421604 7.123060 3.524757 6.711268 8.541016 2.198812 9.062671 8.433111 9.660881 9.071902 1.104701 9.667713 8.919384 6.037565 7.497457 9.209069 5.909222 4.799930 3.819577 3.788459 6.934493 7.725943 6.301158 9.447849 8.863472 7.764783 2.524300 2.537582 9.287059 8.184796 1.786319 1.785776 0.000000 5.187130 5.203212 7.030868 4.717899 6.342778 5.999011 3.452060 5.376836 7.682449 7.492267 7.225301 8.635615 2.175203 3.918614 1.095989 3.438040 9.545971 2.181145 4.744091 5.881501 6.354467 5.966340 5.717539 7.829265 7.005607 8.391393 8.127349 7.229926 8.205169 7.224384 8.129713 7.502101 9.362968 8.165897 2.510378 5.014099 10.154825 9.068116 10.310880 0.000000 7.087828 5.531246 7.303034 4.774242 7.471453 5.039433 3.450414 6.592483 7.875375 8.947376 6.578687 8.070568 3.916149 2.178109 3.438196 1.096270 8.969217 2.178203 5.518846 7.359420 4.744119 4.741200 5.500811 7.889190 7.373354 8.924622 9.282571 9.190218 9.644800 7.073034 7.001293 7.078967 8.706459 7.151458 5.013078 2.492537 9.917001 8.583176 9.309561 4.346311 0.000000 6.947128 6.128998 7.897489 5.483626 7.653993 6.326099 3.945468 6.769938 8.399601 9.038217 7.804764 8.968551 3.443963 3.445610 2.183961 2.180885 9.766178 1.095987 5.902086 7.258096 6.346998 6.100433 6.339450 8.671220 7.684100 9.300300 9.593420 9.026794 9.705662 8.051844 8.482204 8.219775 9.747336 8.246212 4.353453 4.340913 10.575373 9.211099 10.319686 2.516637 2.511758 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4597402 0.2146905 0.1929929</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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12246 NPrTT= 61176 LenC2= 10878 LenP2D= 34192.</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= 228 RedAO= T EigKep= 9.98D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42.</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">-769.254339633122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.301941098999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047601465878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.543743093938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241801994939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.584345073632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.959398020306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.586526524574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.002181450942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.686940862113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100414337539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688640536700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001699674588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688894850632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254313932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688947959544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053108912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688993611720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045652175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688992683039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000928680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688994193823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001510784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688994245231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688994298292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688994303077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688994303190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.688994303233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-769.688994303</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">7.662449018590e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.410180375848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.564469434724e+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=346956373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177322 IEndB=      177322 NGot=   402653184 MDV=    61701192</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701192 LenY=    61648767</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=  26106 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">-7.04326169e-01 -5.15235574e-01 -9.76757877e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 7 7 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023146079 0.026301677 0.059541085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000783570 -0.001803624 0.010759848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001095385 0.014047353 -0.014654374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001977058 0.004457722 0.000579704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005500440 -0.006564941 -0.001637081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003572132 -0.002681933 0.001288490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004078688 0.003401755 0.012880901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012504199 -0.020847197 -0.053145802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007269716 -0.010787470 0.002432033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502884 0.010292149 0.005460798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003916068 -0.001402997 0.004109950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003368751 0.000124003 -0.000802979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001713227 0.003087307 0.003543002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003508680 -0.003041839 -0.001837680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008425399 0.006602242 0.001229198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002148292 -0.005682276 -0.008179251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005447727 -0.003304140 -0.004106394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007711631 0.000927629 -0.007029408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007351745 -0.006027443 -0.013385565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004654357 -0.007893577 0.004601245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000766254 0.000600515 -0.001758535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124010 0.001403350 0.000336859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007624501 0.002623898 -0.001831907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393912 -0.002973494 0.003023433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116702 -0.002129917 0.002221913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003014540 0.000953991 0.000878603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779431 -0.006024019 0.002931094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001146149 0.000677385 -0.000769269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005716822 0.002879722 -0.004488932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003571699 0.002393537 0.003079445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500055 -0.006599760 0.001792404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004609025 0.002372599 -0.001230121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828550 0.001147886 0.002104826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000901511 0.002629377 0.000861294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669922 0.001719770 0.003931594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004337521 -0.004214239 -0.000955225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004010941 0.004753132 0.002627898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004151153 0.002488707 -0.004155596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003404064 -0.004279737 -0.002368257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045121 0.002896244 0.000381383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220437 -0.002769904 -0.004436637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003844539 0.000246554 -0.003823983</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059541085</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009266620</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702620462613</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702633169230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012706617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702633032819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000136411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702633268177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702633273514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702633279873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702633280096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702633280128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702633280155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-769.702633280</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.656365407197e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.411439814469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.565444569804e+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=346956373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177322 IEndB=      177322 NGot=   402653184 MDV=    61701192</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701192 LenY=    61648767</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="228">-18.716908 -14.006738 -13.995547 -9.981882 -9.937742 -9.935012 -9.926428 -9.908405 -9.902144 -9.901174 -9.901065 -9.900432 -9.900142 -9.897270 -9.894773 -9.890464 -9.884521 -9.881831 -0.928654 -0.841617 -0.824649 -0.769380 -0.720045 -0.707041 -0.673200 -0.670176 -0.667514 -0.618402 -0.601559 -0.569060 -0.551773 -0.538081 -0.531112 -0.516747 -0.507483 -0.462516 -0.451664 -0.431919 -0.427376 -0.417123 -0.406406 -0.400571 -0.390595 -0.383111 -0.376853 -0.369037 -0.366255 -0.357598 -0.351632 -0.341734 -0.338312 -0.336189 -0.323412 -0.322116 -0.314650 -0.310051 -0.304952 -0.303654 -0.299484 -0.295537 -0.293554 -0.286861 -0.281629 -0.222286 -0.220296 -0.202158 -0.199545 -0.177135 -0.035716 -0.032323 -0.006878 0.056745 0.078986 0.089525 0.092082 0.094347 0.097890 0.101027 0.110561 0.117507 0.122240 0.124580 0.131938 0.134877 0.139343 0.143295 0.144407 0.150854 0.158508 0.161092 0.166834 0.169405 0.172744 0.173991 0.179340 0.180507 0.184180 0.185600 0.193836 0.206773 0.208613 0.215469 0.218985 0.224062 0.224811 0.234425 0.236428 0.246914 0.254183 0.265427 0.267741 0.271789 0.273158 0.283373 0.289308 0.292742 0.297512 0.303455 0.308983 0.311767 0.317167 0.324126 0.333250 0.335860 0.346718 0.349807 0.356508 0.361128 0.366571 0.375825 0.384249 0.392828 0.403519 0.409575 0.412571 0.417325 0.420999 0.429794 0.435642 0.444705 0.450523 0.460669 0.463587 0.482394 0.487736 0.499274 0.503826 0.513916 0.528029 0.539793 0.553731 0.573031 0.593761 0.608984 0.627881 0.633540 0.654660 0.669490 0.687796 0.690608 0.724822 0.743140 0.753534 0.766554 0.818645 0.832381 0.839732 0.857982 0.864965 0.888797 0.908551 0.914995 0.929974 0.938744 0.944280 0.954682 0.965629 0.981050 0.986262 1.000951 1.013191 1.027579 1.039085 1.050422 1.058497 1.077263 1.081526 1.087927 1.094296 1.098549 1.108687 1.123736 1.126337 1.146683 1.155086 1.167358 1.180229 1.197582 1.207297 1.228201 1.293903 1.303239 1.327568 1.329733 1.370314 1.411754 1.482386 1.541823 1.585005 1.741585 22.334386 22.439438 22.518120 22.543197 22.560258 22.575960 22.599793 22.608275 22.642341 22.645898 22.652076 22.657431 22.692238 22.697770 22.786025 31.495028 31.560594 41.590890</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.117770 22.044221 22.048859 15.956942 15.958471 15.958280 15.959233 15.955147 15.955718 15.958399 15.956117 15.954659 15.955873 15.957745 15.954471 15.957823 15.956693 15.957249 2.418304 1.936010 1.870219 1.522759 1.445095 1.463683 1.510539 1.524485 1.598582 1.512879 1.511707 1.446314 1.354051 1.280760 1.484027 1.497956 1.530644 1.069322 1.205588 1.089403 1.353997 1.065311 1.267563 1.279976 1.179444 1.218164 1.113231 1.144679 1.168367 1.361489 1.267174 1.248941 1.333381 1.402080 1.357118 1.231704 1.186763 1.339757 1.237499 1.289468 1.336144 1.199345 1.124652 1.454015 1.405874 1.322023 1.164881 1.957398 1.877600 2.094237 1.484629 1.375869 2.032767 1.207727 1.057585 1.154718 1.133506 1.638896 1.064822 1.215461 1.140223 1.216824 1.229100 1.263486 1.286605 1.212483 1.079999 1.170164 1.451405 1.129504 1.344115 1.291622 1.251223 1.265498 0.879940 1.073537 1.226764 1.156373 1.376843 1.127452 1.140405 1.382326 1.427951 1.391178 1.632059 1.007505 1.568407 1.467780 1.595635 1.200908 1.426732 1.357745 1.314141 1.239915 1.349970 1.295837 1.572033 1.467374 1.514803 1.561734 1.418830 1.434447 1.471344 1.414791 1.744214 1.539212 1.383311 1.687111 1.701103 1.803407 2.082042 1.675837 1.781336 1.964714 2.035337 2.037163 2.155158 2.121898 1.919847 2.198046 2.020958 2.195327 2.475492 1.930574 1.765635 2.176858 2.198530 2.135837 2.059677 2.054997 2.152692 2.752504 2.303583 1.928272 2.070976 2.189745 1.893546 3.255914 2.078667 2.175899 2.151798 2.279633 2.618452 2.335224 2.577407 2.242429 2.634894 2.505925 2.782491 2.939872 2.725085 2.961654 3.000477 2.940638 2.972831 3.029697 2.979365 2.829965 3.004299 2.869389 2.919252 2.774648 2.804386 2.829595 2.612871 3.022663 2.789784 2.587304 2.727725 2.658733 2.661048 2.695084 2.657301 2.677870 2.692196 2.647250 2.606466 2.602930 2.730244 2.614276 2.694753 2.656746 2.801701 2.772650 2.751934 2.804948 2.812955 2.986639 3.028218 3.543730 3.844563 5.166337 57.408660 57.409882 57.410623 57.414044 57.406562 57.409828 57.397000 57.400971 57.396271 57.382551 57.383039 57.382022 57.396009 57.384350 57.381078 80.074268 80.071425 105.843596</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.656365407197D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16051.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T12:30:51.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13250 0.85921 0.96922 0.86155 1.16575 1.17584 1.04015 0.36595 0.38614 0.33457 1.15919 0.83103 0.82638 0.72039 1.00815 1.00723 1.09023 0.20790 0.16248 0.35089 1.15937 0.83098 0.82990 0.77944 1.04335 1.03327 0.96273 0.27325 0.29506 0.15773 1.17432 0.81403 0.72630 0.64077 0.79523 0.88754 0.92203 0.02295 0.08005 0.10965 1.17437 0.81406 0.72993 0.59289 0.84342 0.84796 0.90028 0.05809 0.09112 0.12793 1.17428 0.81423 0.72239 0.63685 0.91149 0.86603 0.88286 0.16893 0.12675 0.10698 1.17443 0.81393 0.75545 0.41373 0.82060 0.90271 0.84963 0.04055 -0.18096 -0.06388 1.17456 0.81404 0.78895 0.26278 0.87006 0.83101 0.77669 0.08087 0.09779 0.11485 1.17436 0.81427 0.73346 0.61517 0.88779 0.89509 0.83670 0.14481 0.12546 0.09807 1.17425 0.81434 0.72594 0.68618 0.91075 0.91276 0.88537 0.21604 0.21952 0.15441 1.17424 0.81433 0.72310 0.69528 0.90737 0.92012 0.87674 0.20676 0.21937 0.16251 1.17430 0.81427 0.72470 0.61152 0.89601 0.87793 0.88091 0.13044 0.14439 0.12345 1.17439 0.81402 0.75290 0.56784 0.82446 0.91120 0.87678 0.13465 0.16218 0.17515 1.17438 0.81403 0.74967 0.56190 0.83432 0.91821 0.86378 0.20001 0.20479 0.08608 1.17442 0.81412 0.75453 0.52818 0.83030 0.91423 0.85906 0.17118 0.13415 0.06395 1.17441 0.81413 0.75410 0.52692 0.82514 0.90904 0.86997 0.13552 0.08086 0.14997 1.17425 0.81439 0.72472 0.68368 0.90173 0.91552 0.88501 0.19362 0.21765 0.16685 1.17442 0.81417 0.75516 0.53241 0.83497 0.89423 0.87303 0.19829 0.00508 0.15958 0.50859 0.25040 0.51241 0.25073 0.51482 0.29775 0.51245 0.27008 0.47403 0.19076 0.50404 0.24218 0.51569 0.27107 0.51380 0.30426 0.50944 0.28372 0.50508 0.22992 0.51118 0.27644 0.51007 0.27053 0.51110 0.27357 0.50999 0.27301 0.51347 0.29842 0.51243 0.27279 0.51265 0.21651 0.51842 0.24696 0.51043 0.28015 0.51028 0.27778 0.51089 0.26770 0.51627 0.25826 0.51657 0.26220 0.51619 0.25709</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.290876 -0.363890 -0.365078 -0.172863 -0.180037 -0.410795 0.473825 0.188405 -0.325177 -0.699548 -0.699817 -0.377922 -0.393572 -0.407165 -0.244112 -0.240059 -0.677424 -0.241334 0.241006 0.236862 0.187425 0.217470 0.335219 0.253776 0.213237 0.181935 0.206833 0.265006 0.212386 0.219406 0.215329 0.217006 0.188110 0.214775 0.270839 0.234621 0.209429 0.211939 0.221412 0.225468 0.221234 0.226717</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">-1.22243589e+00 -7.66194545e-01 -8.76331199e-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">-3.1071 -1.9475 -2.2274</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2905</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.9208 -107.8128 -112.8559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9219 -3.9551 -5.3196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.2757 -0.6163 -5.6594 -1.9219 -3.9551 -5.3196</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.7753 29.2618 16.9933 12.3134 31.2079 -8.5589 18.0260 -4.1939 -3.4804 -1.6450</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5197.4986 -1500.2089 -2037.0482 538.6415 -143.7579 448.8860 -19.7660 -92.0901 -26.5504 -1101.4988 -1123.5475 -596.3411 1.6290 -38.6555 131.2703</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">-769.7026333</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.174E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.379E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.6658307,-0.4581904,-4.2076403,-1.4289044,-2.9405126,-3.9550089</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2224359 -0.7661945 -0.8763312</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.31316455"
                        y3="1.67361062"
                        z3="1.94615559">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013752 -0.000004937 0.000006341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006591 -0.000013669 -0.000005436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011464 -0.000016548 -0.000005862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012242 -0.000002579 -0.000000560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000026803 0.000010857 0.000014737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002552 -0.000004352 -0.000026022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016577 0.000011588 -0.000001219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006026 0.000003064 0.000003858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002030 -0.000004027 0.000000424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007278 -0.000004694 0.000015244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004704 -0.000005916 0.000003149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003945 0.000007101 0.000006133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001350 0.000002492 0.000014598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010156 -0.000003531 -0.000007868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007525 -0.000003700 -0.000009594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005253 0.000001202 -0.000001867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003961 0.000011035 -0.000001452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006899 0.000028200 -0.000003120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003948 -0.000009376 0.000002473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004671 -0.000000343 0.000009807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000626 -0.000002273 -0.000004767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000458 0.000002865 -0.000016220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003807 -0.000004257 -0.000001984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001251 0.000000384 0.000005805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000801 0.000009045 0.000005331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001450 -0.000002217 0.000005545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000386 -0.000012211 0.000005471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004459 -0.000009796 0.000012915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000467 -0.000009121 0.000009861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001703 -0.000014099 -0.000009484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002114 -0.000012754 -0.000014689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001482 -0.000012381 -0.000004167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001381 -0.000001994 -0.000004924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001149 0.000008823 -0.000002624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005782 -0.000006113 0.000003921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005668 0.000005792 -0.000006132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002692 0.000004072 0.000000532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001852 0.000010523 -0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000065 0.000009341 -0.000003724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002450 0.000006629 0.000010601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002115 0.000012188 -0.000008180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001740 0.000015689 0.000003171</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.105403"
                        y3="-0.26842928"
                        z3="0.70408258"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.55144621"
                        y3="0.45957785"
                        z3="-0.0576694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.16013306"
                        y3="-0.96403135"
                        z3="1.02581682"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7608537"
                        y3="1.53772237"
                        z3="0.60260126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.87892027"
                        y3="-2.42931708"
                        z3="1.43711601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.16532259"
                        y3="-0.80518463"
                        z3="-0.12908076"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.41900585"
                        y3="0.98657831"
                        z3="1.16291529"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.39950855"
                        y3="0.88782007"
                        z3="-1.20055979"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5233659"
                        y3="2.31641961"
                        z3="1.7006018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.06370686"
                        y3="-2.53426371"
                        z3="2.74191056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.16551762"
                        y3="-0.30791336"
                        z3="-1.80036618"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82808534"
                        y3="0.4422908"
                        z3="-0.28068238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.43791753"
                        y3="-1.8368871"
                        z3="-1.06180711"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73806298"
                        y3="0.65317267"
                        z3="-1.33851128"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.34840139"
                        y3="-1.62733754"
                        z3="-2.12396681"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.05056333"
                        y3="0.10320555"
                        z3="-2.99652519"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.00160821"
                        y3="-0.38262002"
                        z3="-2.26661579"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.56496282"
                        y3="-0.42149933"
                        z3="1.90293358"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.46927906"
                        y3="2.25262489"
                        z3="-0.19367876"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.34142141"
                        y3="-2.95299337"
                        z3="0.61981657"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.8487744"
                        y3="-2.94884191"
                        z3="1.55951919"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.79076738"
                        y3="-0.65400716"
                        z3="0.03433588"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.11750717"
                        y3="-0.04883282"
                        z3="0.63986797"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.73451666"
                        y3="1.32197021"
                        z3="-1.97241273"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.13074365"
                        y3="1.68355001"
                        z3="-0.91752745"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.86640156"
                        y3="1.63052638"
                        z3="2.49837702"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.85621033"
                        y3="3.06113882"
                        z3="2.16511075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.40367222"
                        y3="2.83229549"
                        z3="1.2761513"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.61515134"
                        y3="-2.08742346"
                        z3="3.58980037"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.15159029"
                        y3="-3.58865254"
                        z3="2.9937127"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.89903546"
                        y3="-1.99898663"
                        z3="2.65255924"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.79870658"
                        y3="-0.76938946"
                        z3="-1.01390479"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.43353894"
                        y3="-1.07794835"
                        z3="-2.11069572"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.61874442"
                        y3="1.24408376"
                        z3="0.43808008"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.94770875"
                        y3="-2.81184779"
                        z3="-0.9642987"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.803182"
                        y3="0.85661311"
                        z3="-2.69695622"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.44126872"
                        y3="0.54044248"
                        z3="-3.80955147"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.5904578"
                        y3="-0.76698805"
                        z3="-3.41082227"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.24427829"
                        y3="1.62018852"
                        z3="-1.4376016"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.55021174"
                        y3="-2.43604189"
                        z3="-2.83606076"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.70976702"
                        y3="-0.2221987"
                        z3="-3.08756838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17H,4-5,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,10,12,6,18,15,16,13,14,9,5,7,4,8,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.3,18.1/rA:42O1NNCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s1s2s5;s3;s5;s6;s9;s7;s7;s13;s14;s12;s15s16;s4;s5;s6;s6;s2;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s17;s15;s16;s18;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211612</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.31317"
                        y3="1.67361"
                        z3="1.94616"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.1054"
                        y3="-0.26843"
                        z3="0.70408"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.55145"
                        y3="0.45958"
                        z3="-0.05767"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.16013"
                        y3="-0.96403"
                        z3="1.02582"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.76085"
                        y3="1.53772"
                        z3="0.6026"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.87892"
                        y3="-2.42932"
                        z3="1.43712"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.16532"
                        y3="-0.80519"
                        z3="-0.12908"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.41901"
                        y3="0.98658"
                        z3="1.16292"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.39951"
                        y3="0.88782"
                        z3="-1.20056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.52337"
                        y3="2.31642"
                        z3="1.7006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.06371"
                        y3="-2.53426"
                        z3="2.74191"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.16552"
                        y3="-0.30791"
                        z3="-1.80037"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82809"
                        y3="0.44229"
                        z3="-0.28068"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.43792"
                        y3="-1.83689"
                        z3="-1.06181"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73806"
                        y3="0.65317"
                        z3="-1.33851"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.3484"
                        y3="-1.62734"
                        z3="-2.12397"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.05056"
                        y3="0.10321"
                        z3="-2.99653"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.00161"
                        y3="-0.38262"
                        z3="-2.26662"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.56496"
                        y3="-0.4215"
                        z3="1.90293"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.46928"
                        y3="2.25263"
                        z3="-0.19368"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.34142"
                        y3="-2.95299"
                        z3="0.61982"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.84877"
                        y3="-2.94884"
                        z3="1.55952"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.79077"
                        y3="-0.65401"
                        z3="0.03434"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.11751"
                        y3="-0.04883"
                        z3="0.63987"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.73452"
                        y3="1.32197"
                        z3="-1.97241"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.13074"
                        y3="1.68355"
                        z3="-0.91753"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.8664"
                        y3="1.63053"
                        z3="2.49838"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.85621"
                        y3="3.06114"
                        z3="2.16511"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.40367"
                        y3="2.8323"
                        z3="1.27615"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.61515"
                        y3="-2.08742"
                        z3="3.5898"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.15159"
                        y3="-3.58865"
                        z3="2.99371"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.89904"
                        y3="-1.99899"
                        z3="2.65256"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.79871"
                        y3="-0.76939"
                        z3="-1.01391"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.43354"
                        y3="-1.07795"
                        z3="-2.1107"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.61874"
                        y3="1.24408"
                        z3="0.43808"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.94771"
                        y3="-2.81185"
                        z3="-0.9643"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.80318"
                        y3="0.85661"
                        z3="-2.69696"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.44127"
                        y3="0.54044"
                        z3="-3.80955"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.59046"
                        y3="-0.76699"
                        z3="-3.41082"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.24428"
                        y3="1.62019"
                        z3="-1.4376"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.55021"
                        y3="-2.43604"
                        z3="-2.83606"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.70977"
                        y3="-0.2222"
                        z3="-3.08757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
               </bondArray>
               <formula concise="C15H24N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</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/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17H,4-5,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,10,12,6,18,15,16,13,14,9,5,7,4,8,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.3,18.1/rA:42O1NNCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s1s2s5;s3;s5;s6;s9;s7;s7;s13;s14;s12;s15s16;s4;s5;s6;s6;s2;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s17;s15;s16;s18;/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-25544.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=000211612-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">000211612</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 14 14 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 2 2 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000207 0.000056 0.097871 0.026699</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.587643e-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">1310.6560328474</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.313165"
                                 y3="1.673611"
                                 z3="1.946156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.105403"
                                 y3="-0.268429"
                                 z3="0.704083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.551446"
                                 y3="0.459578"
                                 z3="-0.057669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.160133"
                                 y3="-0.964031"
                                 z3="1.025817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.760854"
                                 y3="1.537722"
                                 z3="0.602601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.87892"
                                 y3="-2.429317"
                                 z3="1.437116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.165323"
                                 y3="-0.805185"
                                 z3="-0.129081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.419006"
                                 y3="0.986578"
                                 z3="1.162915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.399509"
                                 y3="0.88782"
                                 z3="-1.20056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.523366"
                                 y3="2.31642"
                                 z3="1.700602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.063707"
                                 y3="-2.534264"
                                 z3="2.741911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.165518"
                                 y3="-0.307913"
                                 z3="-1.800366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.828085"
                                 y3="0.442291"
                                 z3="-0.280682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.437918"
                                 y3="-1.836887"
                                 z3="-1.061807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.738063"
                                 y3="0.653173"
                                 z3="-1.338511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.348401"
                                 y3="-1.627338"
                                 z3="-2.123967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.050563"
                                 y3="0.103206"
                                 z3="-2.996525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.001608"
                                 y3="-0.38262"
                                 z3="-2.266616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.564963"
                                 y3="-0.421499"
                                 z3="1.902934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.469279"
                                 y3="2.252625"
                                 z3="-0.193679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.341421"
                                 y3="-2.952993"
                                 z3="0.619817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.848774"
                                 y3="-2.948842"
                                 z3="1.559519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.790767"
                                 y3="-0.654007"
                                 z3="0.034336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.117507"
                                 y3="-0.048833"
                                 z3="0.639868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.734517"
                                 y3="1.32197"
                                 z3="-1.972413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.130744"
                                 y3="1.68355"
                                 z3="-0.917527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.866402"
                                 y3="1.630526"
                                 z3="2.498377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.85621"
                                 y3="3.061139"
                                 z3="2.165111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.403672"
                                 y3="2.832295"
                                 z3="1.276151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.615151"
                                 y3="-2.087423"
                                 z3="3.5898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.15159"
                                 y3="-3.588653"
                                 z3="2.993713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.899035"
                                 y3="-1.998987"
                                 z3="2.652559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.798707"
                                 y3="-0.769389"
                                 z3="-1.013905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.433539"
                                 y3="-1.077948"
                                 z3="-2.110696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.618744"
                                 y3="1.244084"
                                 z3="0.43808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.947709"
                                 y3="-2.811848"
                                 z3="-0.964299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.803182"
                                 y3="0.856613"
                                 z3="-2.696956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.441269"
                                 y3="0.540442"
                                 z3="-3.809551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.590458"
                                 y3="-0.766988"
                                 z3="-3.410822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.244278"
                                 y3="1.620189"
                                 z3="-1.437602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.550212"
                                 y3="-2.436042"
                                 z3="-2.836061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.709767"
                                 y3="-0.222199"
                                 z3="-3.087568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17H,4-5,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,10,12,6,18,15,16,13,14,9,5,7,4,8,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.3,18.1/rA:42O1NNCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s1s2s5;s3;s5;s6;s9;s7;s7;s13;s14;s12;s15s16;s4;s5;s6;s6;s2;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s17;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.342960 0.000000 3.700701 2.663341 0.000000 2.919167 1.479512 4.120246 0.000000 2.474906 2.452142 1.491103 3.869114 0.000000 4.172915 2.485089 4.727315 1.547679 4.837584 0.000000 3.725792 2.477593 4.883916 1.539295 4.630274 2.597231 0.000000 1.273403 1.372558 2.512937 2.513434 1.555078 3.664442 3.399768 0.000000 4.929831 3.976897 1.486204 5.401522 2.521696 6.022100 5.914532 3.805150 0.000000 2.918803 3.677097 2.557375 4.978439 1.547062 5.845254 5.922496 2.546747 3.350413 0.000000 4.289716 3.052106 4.862074 2.571529 4.948408 1.542101 3.955894 3.888775 6.264791 5.595213 0.000000 6.166155 4.770572 2.496250 6.064681 3.868207 6.358302 6.566584 4.949050 1.541530 4.673389 6.593577 0.000000 3.577678 3.174939 5.384179 2.542980 4.799846 3.872494 1.420716 3.594972 6.310911 6.006319 5.063372 7.196022 0.000000 5.087830 3.470866 5.583529 2.598612 5.638078 3.004341 1.417284 4.591662 6.443511 7.035283 4.537784 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7.725943 6.301158 9.447848 8.863473 7.764783 2.524299 2.537582 9.287058 8.184796 1.786319 1.785775 0.000000 5.187130 5.203212 7.030867 4.717900 6.342779 5.999011 3.452060 5.376836 7.682450 7.492267 7.225302 8.635615 2.175203 3.918614 1.095989 3.438041 9.545970 2.181146 4.744091 5.881501 6.354468 5.966340 5.717539 7.829265 7.005608 8.391394 8.127349 7.229926 8.205169 7.224384 8.129714 7.502101 9.362969 8.165897 2.510378 5.014100 10.154825 9.068116 10.310880 0.000000 7.087829 5.531246 7.303034 4.774243 7.471454 5.039433 3.450413 6.592483 7.875376 8.947377 6.578688 8.070569 3.916150 2.178110 3.438196 1.096270 8.969217 2.178203 5.518847 7.359421 4.744120 4.741200 5.500811 7.889190 7.373355 8.924623 9.282572 9.190219 9.644800 7.073034 7.001294 7.078966 8.706459 7.151458 5.013079 2.492537 9.917001 8.583176 9.309562 4.346312 0.000000 6.947128 6.128998 7.897488 5.483626 7.653993 6.326099 3.945467 6.769938 8.399601 9.038217 7.804764 8.968552 3.443963 3.445609 2.183961 2.180885 9.766177 1.095986 5.902086 7.258096 6.346998 6.100433 6.339449 8.671220 7.684100 9.300301 9.593420 9.026793 9.705662 8.051844 8.482204 8.219775 9.747337 8.246212 4.353453 4.340912 10.575373 9.211099 10.319686 2.516637 2.511757 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.103974"
                                 y3="-2.176711"
                                 z3="-1.659792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.105562"
                                 y3="-0.767619"
                                 z3="0.212084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.466211"
                                 y3="-0.104686"
                                 z3="0.012348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.507569"
                                 y3="-1.009418"
                                 z3="0.618119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.925292"
                                 y3="-0.851155"
                                 z3="-1.159649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.586692"
                                 y3="-1.288562"
                                 z3="2.138359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.410243"
                                 y3="0.138046"
                                 z3="0.130334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.474676"
                                 y3="-1.342799"
                                 z3="-0.890825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.42741"
                                 y3="0.984161"
                                 z3="-0.302788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.810808"
                                 y3="-2.024657"
                                 z3="-1.641475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.861186"
                                 y3="-2.587944"
                                 z3="2.542491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.915232"
                                 y3="1.68145"
                                 z3="0.982565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.761029"
                                 y3="0.183021"
                                 z3="-1.24566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.883377"
                                 y3="1.164236"
                                 z3="0.985772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.562274"
                                 y3="1.227944"
                                 z3="-1.753275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.68528"
                                 y3="2.213599"
                                 z3="0.478957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.910176"
                                 y3="2.824461"
                                 z3="0.688064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.027707"
                                 y3="2.249798"
                                 z3="-0.891366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.80446"
                                 y3="-1.927514"
                                 z3="0.073585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.833357"
                                 y3="-0.120043"
                                 z3="-1.988617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.158407"
                                 y3="-0.433331"
                                 z3="2.700739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.653918"
                                 y3="-1.351471"
                                 z3="2.425721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.493602"
                                 y3="-0.07368"
                                 z3="0.687907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.876052"
                                 y3="-0.759592"
                                 z3="0.696886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.906635"
                                 y3="1.721025"
                                 z3="-0.944881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.313219"
                                 y3="0.620984"
                                 z3="-0.878499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.959442"
                                 y3="-2.760518"
                                 z3="-0.828465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.319188"
                                 y3="-2.54723"
                                 z3="-2.478553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.800041"
                                 y3="-1.659583"
                                 z3="-1.972178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.321813"
                                 y3="-3.466456"
                                 z3="2.053907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.904088"
                                 y3="-2.744992"
                                 z3="3.635646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.201684"
                                 y3="-2.559299"
                                 z3="2.241055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.398282"
                                 y3="0.932913"
                                 z3="1.644959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.035541"
                                 y3="2.069471"
                                 z3="1.530867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.395567"
                                 y3="-0.608373"
                                 z3="-1.911579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.635534"
                                 y3="1.150303"
                                 z3="2.05289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.806442"
                                 y3="2.448427"
                                 z3="0.159759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.445623"
                                 y3="3.601378"
                                 z3="0.052441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.247378"
                                 y3="3.310004"
                                 z3="1.621289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.827466"
                                 y3="1.244369"
                                 z3="-2.81657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.045237"
                                 y3="2.998895"
                                 z3="1.153901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.652177"
                                 y3="3.061053"
                                 z3="-1.28263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.17329999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17H,4-5,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,11,10,12,6,18,15,16,13,14,9,5,7,4,8,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,15.3,18.1/rA:42O1NNCCCC3C3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s4;s1s2s5;s3;s5;s6;s9;s7;s7;s13;s14;s12;s15s16;s4;s5;s6;s6;s2;s3;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s17;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4597402 0.2146905 0.1929929</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= 12246 NPrTT= 61176 LenC2= 10878 LenP2D= 34192.</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= 228 RedAO= T EigKep= 9.98D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42.</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">-769.287618294152</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.295631176908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008012882756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.531074280082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235443103174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.767393139954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.763681140128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.637457001086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.870063861133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.698885138128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061428137041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702284966690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003399828562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702567474556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282507866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702615321890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047847334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702618956639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003634749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702554625060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064331578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702554744324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702554775121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702554919812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702554936931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702554937053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.702554937059</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">-769.702554937087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-769.702554937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.656368105941e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.411440156715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.565444758337e+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=346956757.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177706 IEndB=      177706 NGot=   939524096 MDV=   598571720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571720 LenY=   598519295</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=  26106 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523444 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=346791297.</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= 26106 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.49D+02 6.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 6.50D+01 1.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.46D-01 3.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.95D-05 5.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.31D-09 5.25D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.13D-13 4.83D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.29D-16 1.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 569 with 129 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 176.48 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">182.444 -23.153 173.856 3.633 6.614 173.127</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">259.022 -47.862 296.928 13.260 34.252 329.470</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3289.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T12:44:47.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.71690 -14.00674 -13.99551 -9.98188 -9.93773 -9.93502 -9.92642 -9.90840 -9.90214 -9.90118 -9.90106 -9.90043 -9.90014 -9.89727 -9.89477 -9.89047 -9.88452 -9.88183 -0.92865 -0.84161 -0.82464 -0.76937 -0.72005 -0.70704 -0.67320 -0.67018 -0.66751 -0.61840 -0.60156 -0.56906 -0.55177 -0.53808 -0.53111 -0.51675 -0.50748 -0.46251 -0.45166 -0.43192 -0.42737 -0.41712 -0.40641 -0.40057 -0.39059 -0.38311 -0.37686 -0.36903 -0.36625 -0.35760 -0.35163 -0.34173 -0.33831 -0.33619 -0.32341 -0.32212 -0.31465 -0.31005 -0.30495 -0.30365 -0.29948 -0.29554 -0.29356 -0.28686 -0.28163 -0.22228 -0.22029 -0.20214 -0.19954 -0.17712</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.03572 -0.03231 -0.00686 0.05676 0.07898 0.08953 0.09208 0.09434 0.09789 0.10103 0.11056 0.11751 0.12224 0.12458 0.13194 0.13487 0.13934 0.14330 0.14440 0.15084 0.15851 0.16109 0.16683 0.16940 0.17275 0.17399 0.17934 0.18050 0.18418 0.18560 0.19384 0.20677 0.20861 0.21548 0.21899 0.22404 0.22481 0.23442 0.23643 0.24692 0.25419 0.26543 0.26774 0.27178 0.27315 0.28337 0.28930 0.29273 0.29751 0.30346 0.30900 0.31179 0.31716 0.32413 0.33327 0.33583 0.34669 0.34981 0.35651 0.36113 0.36658 0.37582 0.38427 0.39284 0.40352 0.40957 0.41256 0.41733 0.42097 0.42979 0.43564 0.44472 0.45055 0.46068 0.46359 0.48237 0.48774 0.49930 0.50383 0.51391 0.52804 0.53978 0.55374 0.57301 0.59376 0.60898 0.62789 0.63355 0.65462 0.66949 0.68778 0.69060 0.72484 0.74317 0.75353 0.76657 0.81865 0.83238 0.83974 0.85798 0.86497 0.88880 0.90855 0.91499 0.92998 0.93876 0.94428 0.95468 0.96562 0.98105 0.98625 1.00094 1.01319 1.02761 1.03908 1.05040 1.05849 1.07726 1.08152 1.08792 1.09430 1.09855 1.10868 1.12374 1.12634 1.14668 1.15508 1.16736 1.18023 1.19759 1.20730 1.22821 1.29390 1.30323 1.32756 1.32974 1.37032 1.41175 1.48236 1.54185 1.58502 1.74157 22.33439 22.43944 22.51812 22.54320 22.56026 22.57596 22.59979 22.60827 22.64234 22.64589 22.65208 22.65743 22.69224 22.69777 22.78603 31.49505 31.56060 41.59089</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O N N C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.290865 -0.363922 -0.364985 -0.173096 -0.179831 -0.410730 0.473921 0.188435 -0.325281 -0.699657 -0.699914 -0.377973 -0.393586 -0.407140 -0.244110 -0.239987 -0.677380 -0.241422 0.241063 0.236823 0.187437 0.217468 0.335222 0.253722 0.213252 0.181947 0.206847 0.265020 0.212376 0.219425 0.215344 0.217023 0.188115 0.214787 0.270814 0.234638 0.209416 0.211936 0.221408 0.225468 0.221210 0.226765</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.290865 -0.028701 -0.111263 0.067967 0.056992 -0.005825 0.473921 0.188435 0.069918 -0.015414 -0.048123 0.024929 -0.122772 -0.172502 -0.018643 -0.018777 -0.034619 -0.014657</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">1.04022322e+00 9.27923519e-01 9.52313680e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82444078e+02 -2.31534344e+01 1.73856385e+02 3.63322593e+00 6.61361389e+00 1.73126687e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.4112 -8.0377 -3.0110 -0.0009 -0.0004 0.0006 5.2623 18.5626 32.6166</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">-7.0772 18.3790 32.6002 42.4494 48.6807 64.3840 76.8685 97.7421 128.5873 134.2023 143.9601 180.5182 208.3551 218.6693 220.0910 236.9082 265.1393 281.0824 323.8923 330.5133 339.8900 385.0110 401.9580 416.6765 455.1386 511.7118 549.2946 576.2072 616.4662 628.4696 704.4762 710.2610 719.9909 756.8918 764.8484 775.3019 808.4873 824.0325 857.8917 874.4131 887.2056 904.9540 913.2036 920.1135 931.4619 972.3443 980.7146 990.2560 998.3188 1028.4982 1039.4784 1047.8186 1062.6134 1069.4038 1076.3944 1089.7522 1122.5049 1125.3197 1128.5022 1137.7767 1172.2896 1174.1194 1191.8613 1201.5152 1206.8847 1234.1743 1264.9562 1271.5732 1274.7785 1285.1768 1289.4451 1320.3024 1322.5471 1330.0679 1359.7069 1371.7698 1378.4646 1384.0974 1390.7850 1392.9512 1435.9334 1441.0232 1455.0902 1463.9574 1472.5915 1473.4088 1475.8672 1477.7631 1478.7705 1482.3919 1484.0284 1485.6501 1493.8097 1591.7905 1608.0465 1613.1423 2888.4798 2968.1593 2968.4945 2977.3939 2980.2561 2982.0087 2990.5545 3004.3434 3006.8308 3034.0639 3035.1642 3073.5983 3075.5086 3077.2747 3079.0607 3079.7038 3104.6442 3118.8240 3124.9821 3136.9453 3146.4262 3161.2398 3376.9043 3402.2459</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.9574 3.7280 3.4183 3.7878 2.5259 2.6089 3.1424 2.4359 3.0491 2.2900 2.3758 3.0187 1.0941 1.3935 1.2331 3.4500 3.6374 2.6585 3.8763 5.2167 3.7873 2.9569 2.8346 2.8625 3.1067 3.8072 3.4664 3.7664 6.3751 4.8805 1.7691 1.4652 3.4778 1.0845 1.9256 1.2983 2.9234 1.3108 1.2485 1.8791 1.3652 1.7677 1.4501 1.9732 1.6362 1.9902 1.3881 5.6169 1.3288 2.2334 2.7820 1.9083 2.5583 2.0164 2.3114 1.7494 2.3294 2.2007 2.0038 2.9070 1.0858 1.9914 1.1212 2.0825 2.2732 1.3505 1.3189 1.3778 1.1969 1.3148 1.1369 1.3839 1.3727 1.2932 1.4861 1.4194 1.2370 3.6019 1.3431 1.2117 1.1993 2.1260 1.5820 1.0723 1.0621 1.1628 1.1016 1.1217 1.0428 1.0935 1.6708 1.2242 1.0946 6.0041 9.0705 5.9666 1.0692 1.0637 1.0638 1.0362 1.0362 1.0383 1.0812 1.0822 1.0868 1.0979 1.0997 1.1008 1.0996 1.1000 1.0998 1.0993 1.0989 1.0844 1.0879 1.0922 1.0959 1.1015 1.0770 1.0734</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0001 0.0007 0.0021 0.0040 0.0035 0.0064 0.0109 0.0137 0.0297 0.0243 0.0290 0.0580 0.0280 0.0393 0.0352 0.1141 0.1507 0.1238 0.2396 0.3358 0.2578 0.2582 0.2698 0.2928 0.3792 0.5874 0.6162 0.7368 1.4274 1.1358 0.5173 0.4355 1.0622 0.3661 0.6637 0.4598 1.1258 0.5244 0.5414 0.8465 0.6331 0.8529 0.7125 0.9842 0.8364 1.1086 0.7866 3.2452 0.7803 1.3919 1.7711 1.2344 1.7019 1.3587 1.5778 1.2240 1.7293 1.6420 1.5035 2.2172 0.8791 1.6174 0.9384 1.7713 1.9508 1.2120 1.2435 1.3126 1.1460 1.2795 1.1137 1.4213 1.4147 1.3479 1.6188 1.5737 1.3848 4.0655 1.5307 1.3852 1.4569 2.6011 1.9735 1.3540 1.3570 1.4873 1.4138 1.4433 1.3435 1.4157 2.1680 1.5919 1.4391 8.9633 13.8191 9.1479 5.2557 5.5212 5.5233 5.4121 5.4225 5.4398 5.6969 5.7551 5.7894 5.9546 5.9687 6.1272 6.1279 6.1374 6.1435 6.1429 6.2408 6.2148 6.2596 6.3325 6.3926 6.4855 7.2360 7.3206</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.2349 0.0046 0.4855 1.3693 3.4652 3.6993 0.4452 0.7723 0.6292 1.1334 0.8305 0.2495 0.2369 0.5376 0.1451 1.7106 8.4206 0.0853 1.2453 13.4876 1.9712 6.1392 0.2180 3.2063 2.1848 12.5404 25.9044 1.9482 0.0490 7.0809 77.4324 54.6073 8.6253 7.2307 38.5418 27.6902 16.3217 75.5394 1.1299 30.0572 8.1451 7.0543 1.1260 11.4469 0.4330 7.3549 0.3054 0.3700 0.8614 7.1892 1.2252 5.9486 2.9327 6.8378 11.2039 4.3413 38.0812 15.3964 2.8856 44.4796 0.1007 4.4349 1.0686 19.9385 10.9153 1.8227 10.8638 3.7610 0.7352 0.6541 4.1735 3.9408 4.9750 6.6713 2.8006 11.6907 21.1439 1.2672 10.9634 13.4629 22.8971 8.4730 237.4158 15.0511 6.9047 24.1526 40.5333 57.2327 11.6837 1.6905 26.8095 19.9872 22.0049 8.8164 194.7998 8.7167 91.0343 34.6431 32.2947 33.9537 29.4167 28.7936 9.9498 6.9377 23.6112 22.6792 20.3669 71.6641 43.3438 36.2031 51.7847 46.6196 13.2720 1.3933 1.8066 14.6021 39.9433 25.8537 164.4020 0.4180</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 7 7 6 6 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">0.04 -0.09 0.03 0.00 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.03 -0.08 0.03 -0.03 -0.08 -0.04 0.02 0.02 0.00 0.02 -0.07 0.02 -0.05 0.02 -0.04 0.05 -0.11 0.14 -0.06 -0.11 -0.09 -0.10 0.10 -0.07 0.08 0.11 -0.01 -0.01 -0.03 0.05 0.11 0.15 0.02 0.02 0.01 0.08 -0.14 0.13 -0.12 0.08 0.10 0.06 -0.03 0.01 -0.07 0.05 -0.14 -0.02 -0.02 -0.11 -0.01 -0.04 -0.07 -0.06 -0.01 -0.01 -0.03 0.01 0.05 0.04 -0.07 -0.04 -0.09 -0.03 0.02 -0.01 0.02 -0.06 0.20 0.07 -0.17 0.17 0.06 -0.13 0.15 -0.08 -0.08 -0.12 -0.06 -0.14 -0.10 -0.06 -0.12 -0.09 -0.07 0.16 -0.03 -0.12 0.10 -0.10 0.10 0.15 -0.04 -0.05 -0.10 0.06 -0.12 0.14 -0.09 -0.17 0.08 -0.17 -0.17 0.20 -0.14 0.16 0.22 0.01 0.00 -0.03 0.11 0.11 0.13 0.09 -0.01 0.02 -0.04 0.01 -0.05 0.02 0.00 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.01 -0.01 -0.06 0.04 0.01 0.00 0.01 -0.03 -0.08 -0.07 0.01 -0.06 0.02 0.02 -0.12 -0.11 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                  <bond atomRefs2="a13 a15" order="S"/>
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                  <bond atomRefs2="a14 a36" order="S"/>
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                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
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                  <bond atomRefs2="a17 a39" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.17329999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16-17H,4-5,11H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
