<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.87311"
                        y3="1.64468"
                        z3="1.23848"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.52034"
                        y3="2.01518"
                        z3="-0.96337"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.0511"
                        y3="-2.42679"
                        z3="0.13772"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.96822"
                        y3="0.43211"
                        z3="-1.39789"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.77295"
                        y3="-1.41776"
                        z3="-0.95498"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.48319"
                        y3="-0.65871"
                        z3="-0.64307"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.36062"
                        y3="-0.92834"
                        z3="0.39886"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10589"
                        y3="-2.03378"
                        z3="1.35188"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.18929"
                        y3="-3.07876"
                        z3="0.68284"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.98923"
                        y3="-0.46557"
                        z3="-1.06158"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.43962"
                        y3="0.01998"
                        z3="0.32621"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.16663"
                        y3="0.86774"
                        z3="-0.80465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.98721"
                        y3="-3.47864"
                        z3="-0.3637"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2420"
                        y3="0.29753"
                        z3="0.24001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.6011"
                        y3="0.24784"
                        z3="1.08627"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.02876"
                        y3="1.92101"
                        z3="-1.17081"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.44462"
                        y3="1.28349"
                        z3="0.7216"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.15927"
                        y3="2.11117"
                        z3="-0.39601"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.24373"
                        y3="1.39279"
                        z3="0.03653"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8491"
                        y3="2.71875"
                        z3="1.25922"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.63603"
                        y3="-1.92136"
                        z3="-1.95306"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.62008"
                        y3="-1.63194"
                        z3="2.26787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.04853"
                        y3="-2.51194"
                        z3="1.68075"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.13355"
                        y3="-3.82273"
                        z3="1.44314"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.76059"
                        y3="-3.62973"
                        z3="-0.09504"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.83406"
                        y3="0.24754"
                        z3="-1.89649"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.89374"
                        y3="-1.04799"
                        z3="-1.33219"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.50383"
                        y3="0.86259"
                        z3="-2.17246"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.91433"
                        y3="-3.00209"
                        z3="-0.72322"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.58687"
                        y3="-4.11192"
                        z3="-1.16903"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.27359"
                        y3="-4.12885"
                        z3="0.47953"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.56239"
                        y3="-0.40692"
                        z3="1.04381"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.29462"
                        y3="0.73486"
                        z3="0.63416"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.81884"
                        y3="-0.38567"
                        z3="1.94265"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.80795"
                        y3="2.55203"
                        z3="-2.02458"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.34811"
                        y3="1.47872"
                        z3="1.29507"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.85467"
                        y3="2.9134"
                        z3="-0.63995"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.3807"
                        y3="2.54605"
                        z3="2.20048"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.31724"
                        y3="3.67468"
                        z3="1.25975"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.51482"
                        y3="2.64595"
                        z3="0.39254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C16H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</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/C16H20N2O2/c1-18-10-9-12-11-5-3-4-6-13(11)17-16(12)14(18)7-8-15(19)20-2/h3-6,14,17H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,17,18,15,16,10,14,8,9,11,7,12,5,19,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:40OO1NNCC3C3CCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s5;s7;s4s11;s3;s10;s11;s12;s15;s16s17;s1s2s14;s1;s5;s8;s8;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;/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-30478.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=000288391.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 2 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 20 19 5 9 13 6 12 28 6 10 21 7 8 11 9 22 23 24 25 14 26 27 12 15 16 29 30 31 19 32 33 17 34 18 35 18 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.38 1.4514 1.2098 1.5131 1.5036 1.4947 1.4124 1.4064 1.0005 1.5004 1.5483 1.1263 1.3886 1.4816 1.4383 1.5427 1.112 1.107 1.1116 1.1113 1.5298 1.1089 1.1093 1.4395 1.4066 1.4095 1.1027 1.0999 1.1027 1.4982 1.1158 1.1154 1.3846 1.0873 1.3837 1.0844 1.4197 1.0878 1.0893 1.0947 1.0939 1.0953</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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">19 5 5 9 6 6 12 3 3 3 6 6 10 4 4 5 6 6 8 7 7 7 9 9 22 3 3 3 8 8 24 5 5 5 14 14 26 7 7 12 4 4 11 3 3 3 29 29 30 10 10 10 19 19 32 11 11 17 12 12 18 15 15 18 16 16 17 1 1 2 1 1 1 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">20 9 13 13 12 28 28 6 10 21 10 21 21 5 7 7 8 11 11 9 22 23 22 23 23 8 24 25 24 25 25 14 26 27 26 27 27 12 15 15 11 16 16 29 30 31 30 31 31 19 32 33 32 33 33 17 34 34 18 35 35 18 36 36 17 37 37 2 14 14 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">117.015 113.536 110.0082 109.4593 107.8438 125.9207 126.074 109.9457 108.3856 111.3534 111.1518 107.9777 108.0269 124.5482 109.5098 125.9268 121.2575 107.9447 130.7977 109.184 109.5939 111.5293 110.0266 110.0114 106.464 110.712 107.3723 112.6613 109.2251 109.5092 107.2311 112.2087 109.7174 109.5375 110.0556 109.5556 105.5488 106.6011 134.3414 119.0575 108.0935 130.0227 121.8822 109.3794 115.0134 108.7291 108.429 106.6067 108.3564 111.0751 110.2079 110.8478 111.5561 109.2246 103.7014 118.8092 119.7734 121.4174 117.1923 120.9857 121.822 121.3969 120.0927 118.5104 121.6619 119.8274 118.5107 121.4455 108.6694 129.8836 102.8315 108.6464 110.3785 111.9344 112.0082 110.7306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">20 20 19 19 19 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 12 12 28 28 6 6 28 28 3 3 10 10 21 21 3 3 3 6 6 6 21 21 21 4 4 5 5 6 6 6 11 11 11 6 6 8 8 7 7 7 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 12 12 4 4 11 11 10 10 32 32 33 33 11 11 34 34 12 12 35 35 15 15 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">19 19 20 20 20 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 12 12 12 12 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">2 14 38 39 40 6 10 21 6 10 21 8 24 25 8 24 25 29 30 31 29 30 31 5 7 5 7 11 16 11 16 4 7 4 7 4 7 14 26 27 14 26 27 14 26 27 8 11 8 11 9 22 23 9 22 23 12 15 12 15 3 24 25 3 24 25 3 24 25 19 32 33 19 32 33 19 32 33 4 16 4 16 17 34 17 34 18 35 18 35 1 2 1 2 1 2 18 36 18 36 17 37 17 37 16 37 16 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">1.9834 -177.6247 -165.4348 75.8017 -45.7909 37.5945 159.2716 -82.0371 160.6401 -77.6828 41.0085 -63.025 177.8216 59.9838 173.6284 54.4751 -63.3627 57.0118 -65.2592 173.0625 -177.5816 60.1474 -61.5309 179.486 0.8314 -4.9169 176.4285 -0.8384 179.6308 -176.427 4.0423 174.4626 -7.1035 54.4505 -127.1156 -63.8696 114.5643 -60.5938 176.736 61.3109 60.3399 -62.3303 -177.7554 178.6303 55.9601 -59.4649 179.6005 -0.4883 0.9689 -179.1198 -23.6004 96.9786 -145.3873 156.5111 -82.9099 34.7243 -0.0335 179.9803 179.8663 -0.1199 53.0446 171.0737 -71.7723 -67.2692 50.7598 167.9139 175.7442 -66.2268 50.9273 -169.0882 66.7573 -47.4635 -46.6095 -170.7639 75.0153 69.0174 -55.137 -169.3578 0.5409 -179.8823 -179.4704 0.1064 179.9097 -0.0337 -0.0752 179.9815 179.4167 -0.6421 -0.0581 179.8831 -153.6809 26.7548 -30.2957 150.14 83.7505 -95.8138 0.0013 -179.9569 179.9437 -0.0145 -0.0185 179.9457 -179.9592 0.005 0.0481 -179.9166 -179.993 0.0423</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">236</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11418 LenP2D= 36482.</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= 240 RedAO= T EigKep= 5.63D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 236</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00113 0.00234 0.00377 0.00476 0.00562 0.00664 0.00750 0.01078 0.01261 0.01505 0.01616 0.01733 0.01757 0.01825 0.01962 0.01979 0.02033 0.02077 0.02132 0.02155 0.02190 0.02573 0.03575 0.03611 0.03748 0.04102 0.04528 0.04717 0.04791 0.05220 0.05375 0.05565 0.06104 0.06666 0.06824 0.07297 0.08429 0.08608 0.08866 0.09145 0.09488 0.10167 0.10540 0.11430 0.12411 0.13011 0.14274 0.15532 0.15987 0.15994 0.16000 0.16001 0.16002 0.16024 0.16029 0.16075 0.16169 0.16449 0.17572 0.18445 0.20937 0.21873 0.22010 0.22190 0.22607 0.23535 0.23959 0.24397 0.24624 0.24978 0.25426 0.26946 0.27627 0.28505 0.28825 0.29923 0.30962 0.31244 0.31925 0.32049 0.32078 0.32396 0.32432 0.32594 0.32711 0.32827 0.32898 0.32948 0.33190 0.33428 0.33646 0.34035 0.34268 0.34305 0.34546 0.34751 0.34924 0.35087 0.35222 0.35257 0.35769 0.37868 0.39352 0.41383 0.41759 0.42417 0.42832 0.44139 0.45211 0.47075 0.47678 0.48223 0.50969 0.96989</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.92166375D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00203977 0.00000205 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000131 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="226">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 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="226">2.64331 2.80317 2.37137 2.82823 2.81859 2.79398 2.65832 2.64891 1.92326 2.85623 2.93839 2.12744 2.62970 2.84524 2.73951 2.91844 2.09398 2.09351 2.08883 2.11763 2.91207 2.09183 2.08865 2.72741 2.68358 2.66610 2.08455 2.11644 2.08594 2.86544 2.08188 2.09648 2.66317 2.07128 2.66625 2.07107 2.69546 2.07090 2.07078 2.07676 2.08465 2.08454 2.01891 1.97912 1.95529 1.94059 1.90247 2.19141 2.18882 1.89499 1.94797 1.91749 1.94363 1.89660 1.86246 2.16426 1.90893 2.20998 2.10829 1.87389 2.30099 1.89501 1.93762 1.94413 1.90912 1.90683 1.87078 1.94956 1.87409 1.94175 1.91802 1.90405 1.87472 1.96627 1.90851 1.92029 1.90559 1.92153 1.83710 1.86666 2.34226 2.07425 1.87282 2.27436 2.13601 1.93245 1.97517 1.90673 1.88417 1.87618 1.88602 1.95701 1.94987 1.90851 1.92188 1.87736 1.84431 2.07708 2.10465 2.10146 2.05066 2.12363 2.10889 2.11411 2.08970 2.07938 2.11426 2.08527 2.08366 2.13859 1.93628 2.20807 1.82852 1.92525 1.92558 1.93971 1.94065 1.90350 0.03196 -3.08751 3.13764 1.04879 -1.05542 0.72892 2.87784 -1.34303 2.94306 -1.19120 0.87112 -1.15027 3.02890 0.98215 2.91106 0.80705 -1.23970 1.04486 -1.07326 3.10787 -3.00356 1.16151 -0.94055 -3.13164 0.00275 -0.02190 3.11249 -0.00041 -3.14150 -3.11022 0.03188 2.96495 -0.16818 0.81342 -2.31971 -1.23317 1.91689 -1.00877 -3.13108 1.14251 1.11221 -1.01009 -3.01969 -3.10378 1.05710 -0.95250 3.13403 -0.00392 -0.01500 3.13023 -0.33170 1.76758 -2.43217 2.80523 -1.37868 0.70477 0.00360 3.14023 -3.13380 0.00283 0.88274 2.96089 -1.27119 -1.23415 0.84400 2.89511 3.00618 -1.19885 0.85225 -2.88836 1.22770 -0.80767 -0.76440 -2.93153 1.31629 1.24424 -0.92289 -2.95826 -0.00195 3.13918 -3.13948 0.00165 -3.13776 0.00588 -0.00159 -3.14113 3.14075 -0.00250 -0.00027 3.13966 -2.70356 0.46124 -0.52093 2.64388 1.48074 -1.63764 0.00023 -3.14099 3.13977 -0.00145 -0.00115 3.14048 -3.14110 0.00053 0.00120 -3.14043 -3.14077 0.00079</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="226">2.64308 2.80332 2.37144 2.82790 2.81835 2.79372 2.65836 2.64894 1.92321 2.85619 2.93854 2.12750 2.62968 2.84531 2.73947 2.91852 2.09396 2.09350 2.08887 2.11758 2.91217 2.09184 2.08868 2.72749 2.68348 2.66604 2.08457 2.11644 2.08595 2.86529 2.08185 2.09652 2.66321 2.07125 2.66629 2.07103 2.69533 2.07088 2.07076 2.07672 2.08460 2.08448 2.01887 1.97963 1.95567 1.94102 1.90244 2.19141 2.18879 1.89519 1.94798 1.91785 1.94343 1.89648 1.86221 2.16412 1.90895 2.21010 2.10812 1.87391 2.30115 1.89494 1.93775 1.94397 1.90906 1.90692 1.87086 1.94950 1.87412 1.94191 1.91806 1.90395 1.87464 1.96619 1.90848 1.92030 1.90552 1.92157 1.83724 1.86667 2.34226 2.07425 1.87281 2.27442 2.13596 1.93246 1.97533 1.90687 1.88400 1.87615 1.88591 1.95685 1.94984 1.90821 1.92209 1.87743 1.84453 2.07711 2.10472 2.10136 2.05070 2.12372 2.10877 2.11409 2.08958 2.07951 2.11426 2.08515 2.08378 2.13856 1.93644 2.20794 1.82829 1.92522 1.92547 1.93989 1.94075 1.90357 0.03199 -3.08732 3.13560 1.04668 -1.05753 0.72717 2.87598 -1.34495 2.94265 -1.19173 0.87052 -1.14967 3.02946 0.98270 2.91038 0.80633 -1.24043 1.04429 -1.07372 3.10735 -3.00278 1.16239 -0.93973 -3.13173 0.00276 -0.02397 3.11052 -0.00046 -3.14155 -3.10829 0.03381 2.96729 -0.16596 0.81575 -2.31750 -1.23034 1.91959 -1.00923 -3.13138 1.14205 1.11188 -1.01027 -3.02002 -3.10452 1.05651 -0.95324 3.13281 -0.00389 -0.01611 3.13037 -0.33205 1.76719 -2.43248 2.80328 -1.38066 0.70285 0.00355 3.14029 -3.13241 0.00434 0.88322 2.96140 -1.27080 -1.23375 0.84444 2.89542 3.00648 -1.19852 0.85246 -2.88890 1.22702 -0.80843 -0.76507 -2.93233 1.31540 1.24371 -0.92355 -2.95900 -0.00189 3.13925 -3.13951 0.00162 -3.13784 0.00573 -0.00153 -3.14115 3.14076 -0.00257 -0.00026 3.13959 -2.70003 0.46493 -0.51740 2.64756 1.48468 -1.63354 0.00017 -3.14104 3.13979 -0.00142 -0.00116 3.14046 -3.14103 0.00059 0.00124 -3.14039 -3.14074 0.00082</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000158 0.000021 0.007040 0.002040</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.514740e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 20 19 5 9 13 6 12 28 6 10 21 7 8 11 9 22 23 24 25 14 26 27 12 15 16 29 30 31 19 32 33 17 34 18 35 18 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3988 1.4834 1.2549 1.4966 1.4915 1.4785 1.4067 1.4017 1.0177 1.5115 1.5549 1.1258 1.3916 1.5056 1.4497 1.5444 1.1081 1.1078 1.1054 1.1206 1.541 1.1069 1.1053 1.4433 1.4201 1.4108 1.1031 1.12 1.1038 1.5163 1.1017 1.1094 1.4093 1.0961 1.4109 1.096 1.4264 1.0959 1.0958 1.099 1.1032 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">19 5 5 9 6 6 12 3 3 3 6 6 10 4 4 5 6 6 8 7 7 7 9 9 22 3 3 3 8 8 24 5 5 5 14 14 26 7 7 12 4 4 11 3 3 3 29 29 30 10 10 10 19 19 32 11 11 17 12 12 18 15 15 18 16 16 17 1 1 2 1 1 1 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">20 9 13 13 12 28 28 6 10 21 10 21 21 5 7 7 8 11 11 9 22 23 22 23 23 8 24 25 24 25 25 14 26 27 26 27 27 12 15 15 11 16 16 29 30 31 30 31 31 19 32 33 32 33 33 17 34 34 18 35 35 18 36 36 17 37 37 2 14 14 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">115.6748 113.3954 112.03 111.1877 109.0033 125.5588 125.4104 108.575 111.6107 109.8641 111.3619 108.6672 106.7109 124.0028 109.3734 126.6224 120.7964 107.3661 131.8371 108.5762 111.0175 111.3902 109.3842 109.2534 107.188 111.7015 107.3772 111.2543 109.8943 109.0938 107.4135 112.6587 109.3494 110.0246 109.1825 110.0954 105.2583 106.952 134.2016 118.8458 107.3047 130.311 122.3843 110.7213 113.1689 109.2477 107.9552 107.4973 108.0609 112.1284 111.7195 109.3494 110.1153 107.565 105.671 119.0079 120.5873 120.4047 117.4943 121.675 120.8306 121.1295 119.731 119.1395 121.138 119.4771 119.3849 122.5323 110.9409 126.513 104.7664 110.3088 110.3275 111.1369 111.1911 109.0627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">20 20 19 19 19 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 12 12 28 28 6 6 28 28 3 3 10 10 21 21 3 3 3 6 6 6 21 21 21 4 4 5 5 6 6 6 11 11 11 6 6 8 8 7 7 7 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 12 12 4 4 11 11 10 10 32 32 33 33 11 11 34 34 12 12 35 35 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">19 19 20 20 20 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 12 12 12 12 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">2 14 38 39 40 6 10 21 6 10 21 8 24 25 8 24 25 29 30 31 29 30 31 5 7 5 7 11 16 11 16 4 7 4 7 4 7 14 26 27 14 26 27 14 26 27 8 11 8 11 9 22 23 9 22 23 12 15 12 15 3 24 25 3 24 25 3 24 25 19 32 33 19 32 33 19 32 33 4 16 4 16 17 34 17 34 18 35 18 35 1 2 1 2 1 2 18 36 18 36 17 37 17 37 16 37 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">1.8311 -176.9012 179.7733 60.0915 -60.4712 41.764 164.888 -76.9497 168.6252 -68.2508 49.9115 -65.9058 173.5433 56.2731 166.7915 46.2406 -71.0296 59.866 -61.4932 178.0677 -172.0912 66.5497 -53.8895 -179.4298 0.1575 -1.2546 178.3328 -0.0236 -179.9946 -178.2022 1.8269 169.8791 -9.6358 46.6054 -132.9095 -70.6552 109.8298 -57.7983 -179.3975 65.4608 63.7252 -57.874 -173.0157 -177.8333 60.5675 -54.5742 179.5669 -0.2247 -0.8594 179.3491 -19.0051 101.2747 -139.3528 160.7278 -78.9923 40.3802 0.2064 179.9221 -179.5533 0.1624 50.577 169.6463 -72.8339 -70.7116 48.3577 165.8775 172.2415 -68.6892 48.8306 -165.4908 70.342 -46.2762 -43.7969 -167.9641 75.4177 71.2895 -52.8776 -169.4959 -0.1118 179.862 -179.8791 0.0947 -179.7806 0.337 -0.0911 -179.9734 179.9518 -0.1434 -0.0153 179.8895 -154.9026 26.4273 -29.8469 151.4829 84.8402 -93.83 0.013 -179.9654 179.8955 -0.0828 -0.066 179.9362 -179.9717 0.0305 0.0687 -179.9335 -179.9528</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.873111"
                                 y3="1.644683"
                                 z3="1.23848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.520336"
                                 y3="2.015181"
                                 z3="-0.963366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.0511"
                                 y3="-2.426788"
                                 z3="0.137715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.968219"
                                 y3="0.432107"
                                 z3="-1.397887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.772947"
                                 y3="-1.417758"
                                 z3="-0.954984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.483188"
                                 y3="-0.658705"
                                 z3="-0.643071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.360624"
                                 y3="-0.928335"
                                 z3="0.398861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.105889"
                                 y3="-2.033776"
                                 z3="1.351884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.189289"
                                 y3="-3.078764"
                                 z3="0.682844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.989229"
                                 y3="-0.465571"
                                 z3="-1.061576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.439618"
                                 y3="0.019983"
                                 z3="0.326214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.166625"
                                 y3="0.867737"
                                 z3="-0.804646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.987207"
                                 y3="-3.478635"
                                 z3="-0.363704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.242001"
                                 y3="0.29753"
                                 z3="0.240011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.601103"
                                 y3="0.247836"
                                 z3="1.086265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.028762"
                                 y3="1.92101"
                                 z3="-1.170809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.444618"
                                 y3="1.283491"
                                 z3="0.721602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.159273"
                                 y3="2.111173"
                                 z3="-0.396009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.243731"
                                 y3="1.392786"
                                 z3="0.036527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.849103"
                                 y3="2.718748"
                                 z3="1.259224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.636032"
                                 y3="-1.921361"
                                 z3="-1.953061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.620078"
                                 y3="-1.631938"
                                 z3="2.267865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.048527"
                                 y3="-2.511938"
                                 z3="1.680745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.133547"
                                 y3="-3.82273"
                                 z3="1.443141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.760591"
                                 y3="-3.629732"
                                 z3="-0.095044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.834055"
                                 y3="0.247539"
                                 z3="-1.896489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.893735"
                                 y3="-1.047993"
                                 z3="-1.332189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.50383"
                                 y3="0.862592"
                                 z3="-2.172455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.914334"
                                 y3="-3.002085"
                                 z3="-0.723218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.586868"
                                 y3="-4.111918"
                                 z3="-1.169032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.273593"
                                 y3="-4.128851"
                                 z3="0.479529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.562388"
                                 y3="-0.406924"
                                 z3="1.043812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.294624"
                                 y3="0.734861"
                                 z3="0.634159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.81884"
                                 y3="-0.385669"
                                 z3="1.942647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.807947"
                                 y3="2.552025"
                                 z3="-2.024576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.348105"
                                 y3="1.478721"
                                 z3="1.295069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.854672"
                                 y3="2.913396"
                                 z3="-0.639953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.380698"
                                 y3="2.546047"
                                 z3="2.200484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.31724"
                                 y3="3.674675"
                                 z3="1.259749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.514817"
                                 y3="2.64595"
                                 z3="0.39254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N2O2/c1-18-10-9-12-11-5-3-4-6-13(11)17-16(12)14(18)7-8-15(19)20-2/h3-6,14,17H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,17,18,15,16,10,14,8,9,11,7,12,5,19,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:40OO1NNCC3C3CCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s5;s7;s4s11;s3;s10;s11;s12;s15;s16s17;s1s2s14;s1;s5;s8;s8;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.260497 0.000000 5.074673 5.200057 0.000000 5.644400 4.779337 3.822173 0.000000 4.878611 4.396963 1.513110 2.578725 0.000000 5.274767 4.824983 2.467749 1.412400 1.500442 0.000000 5.892144 5.860351 2.851310 2.287594 2.573821 1.388602 0.000000 6.191475 6.569353 2.506245 3.696048 3.038280 2.501684 1.481601 0.000000 6.254820 6.513033 1.503597 4.154803 2.523355 2.775088 2.465161 1.542650 0.000000 3.645880 2.916859 2.482893 3.108927 1.548342 2.515014 3.683550 4.226560 3.823313 0.000000 6.581977 6.415987 4.267005 2.303776 3.745550 2.286427 1.438337 2.654950 3.846219 4.666520 0.000000 6.423116 5.803735 4.700606 1.406373 3.726550 2.278177 2.307367 3.767567 4.658042 4.372053 1.439464 0.000000 5.689641 5.735163 1.494690 5.009788 2.463991 3.759375 4.277091 3.820746 2.447916 3.092828 5.684461 6.028242 0.000000 2.339291 2.456131 2.974999 3.606429 2.555063 3.020079 3.808791 4.228430 4.184093 1.529819 4.690631 4.566446 3.832599 0.000000 7.605145 7.618359 5.449436 3.624506 5.106194 3.678833 2.622146 3.391519 4.782206 6.031085 1.406642 2.453069 6.871550 5.904276 0.000000 7.315523 6.553059 6.104167 2.552300 5.064281 3.662429 3.655860 5.069690 6.041223 5.557691 2.490396 1.409517 7.414009 5.692718 2.867310 0.000000 8.341597 8.174043 6.656576 4.159620 6.109883 4.618158 3.808852 4.748539 6.094144 6.901690 2.402667 2.773362 8.076144 6.776055 1.384586 2.447917 0.000000 8.210259 7.701136 6.930075 3.742439 6.090370 4.609432 4.207477 5.436808 6.622699 6.699751 2.802123 2.384064 8.308202 6.683572 2.445550 1.383666 1.419695 0.000000 1.379950 1.209823 4.405339 4.552029 3.871308 4.308178 5.169040 5.691282 5.674338 2.496617 5.853970 5.500473 5.046759 1.498150 7.018875 6.409434 7.719584 7.450345 0.000000 1.451415 2.683381 6.493008 6.791922 6.215179 6.592362 7.252734 7.619514 7.702516 4.868766 7.828109 7.543623 7.016545 3.701091 8.805754 8.282645 9.419249 9.179313 2.414618 0.000000 5.777654 4.979465 2.190681 2.901836 1.126286 2.136124 3.241030 3.737591 2.994784 2.178351 4.292264 4.117379 2.603235 3.508871 5.647675 5.367164 6.575553 6.456059 4.662845 7.042681 0.000000 5.655495 6.394166 2.821730 4.221282 3.517548 3.072372 2.129939 1.111983 2.188876 4.387946 3.132024 4.252118 4.139249 4.003315 3.717020 5.499971 5.051511 5.799397 5.390440 7.061003 4.413365 0.000000 7.248372 7.648422 3.463507 4.394592 4.013105 3.359297 2.150404 1.106957 2.184917 5.292581 2.897987 4.196822 4.626167 5.327049 3.221840 5.361273 4.589824 5.490110 6.779256 8.666894 4.556335 1.777520 0.000000 6.627128 7.165390 2.120069 5.233447 3.455970 3.839752 3.420613 2.178276 1.111647 4.581231 4.757641 5.687163 2.611349 4.782222 5.535746 7.058575 6.895920 7.551290 6.233251 8.066054 3.924523 2.459205 2.556575 0.000000 7.146253 7.137602 2.187116 4.270720 2.825609 3.033857 2.810966 2.181721 1.111333 4.302047 4.039432 4.765259 2.765032 4.954917 4.949700 6.092012 6.195057 6.678294 6.424764 8.579388 2.884669 3.097461 2.462046 1.789621 0.000000 3.992216 2.615114 3.450077 2.852264 2.187601 2.786028 4.105762 4.939595 4.670243 1.108911 4.822496 4.193114 4.032029 2.175673 6.199820 5.193660 6.881085 6.453259 2.652419 5.015567 2.478424 5.186236 5.956992 5.532806 5.001062 0.000000 3.849418 3.148284 2.730750 4.136387 2.185578 3.468434 4.594608 4.916605 4.205880 1.109314 5.686434 5.436503 2.769075 2.169563 7.050604 6.626990 7.969021 7.784708 2.820157 4.972647 2.499095 5.064411 5.970499 4.797943 4.642198 1.766284 0.000000 5.603905 4.357094 4.309839 1.000465 2.883122 2.157264 3.248566 4.601346 4.877085 3.035360 3.271179 2.153094 5.321945 3.698496 4.537651 2.915274 4.907396 4.251703 4.382342 6.623868 3.016258 5.094373 5.349831 5.952397 4.956061 2.433137 3.987459 0.000000 5.134196 5.059434 2.131622 5.227147 2.673826 4.128076 4.882086 4.626647 3.408132 2.721068 6.236907 6.387354 1.102685 3.502471 7.502475 7.730303 8.637583 8.734322 4.472204 6.356205 2.805555 4.828659 5.536178 3.619302 3.780690 3.619893 2.046887 5.359091 0.000000 6.645410 6.428214 2.198704 5.218142 2.822549 4.060351 4.613155 4.233749 2.766150 3.670053 5.959946 6.246475 1.099942 4.675236 7.142049 7.596069 8.310461 8.505443 5.873698 7.949629 2.513430 4.778407 4.888483 3.003202 2.626122 4.426642 3.334990 5.488499 1.786798 0.000000 6.038887 6.433152 2.123286 5.902235 3.414644 4.571869 4.843278 4.070779 2.685108 3.984406 6.280978 6.806654 1.102651 4.432969 7.350889 8.212150 8.630551 9.004789 5.623690 7.357363 3.670438 4.219722 4.768443 2.366866 3.128183 4.999144 3.627476 6.297746 1.768262 1.785954 0.000000 2.442331 3.288316 2.680458 4.373906 2.866892 3.490630 4.009720 4.024651 3.852370 2.182799 5.071219 5.234990 3.427440 1.115795 6.198317 6.448626 7.215224 7.320835 2.172051 3.878826 3.871126 3.623128 5.108552 4.210281 4.767145 3.099058 2.483172 4.621443 3.159291 4.424398 3.775521 0.000000 2.800281 3.024087 3.209639 3.056359 2.726039 2.594987 3.141962 3.734025 4.092445 2.190669 3.814504 3.750741 4.385083 1.115408 4.940621 4.832859 5.766068 5.718433 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5.989185 9.613480 9.242342 9.497381 8.136012 6.716843 2.496790 4.315603 0.000000 9.017335 8.429243 8.000030 4.672877 7.108322 5.645333 5.295885 6.518842 7.708539 7.644224 3.890733 3.381929 9.367267 7.614451 3.414158 2.144898 2.162999 1.089335 8.267648 9.889793 7.432830 6.859100 6.534090 8.636956 7.737632 7.309223 8.729811 5.048186 9.765106 9.546120 10.082591 8.298938 6.647046 4.315855 2.497369 2.458878 0.000000 2.002680 3.708465 6.908656 7.597747 6.848365 7.262327 7.795037 7.985657 8.060179 5.586854 8.429189 8.295156 7.374797 4.330208 9.337880 9.081592 10.015886 9.896562 3.252591 1.094710 7.727970 7.312278 9.002595 8.286584 9.006949 5.886171 5.619776 7.522253 6.738899 8.371098 7.561088 4.242735 4.736008 9.658827 9.214395 10.819712 10.628538 0.000000 2.078117 2.886385 7.011026 6.746359 6.587862 6.741143 7.359821 7.874340 8.139445 5.286759 7.738436 7.360783 7.696395 4.092871 8.629802 7.933896 9.098215 8.777092 2.802804 1.093926 7.428934 7.318029 8.886755 8.587666 8.998566 5.279518 5.572082 6.552141 7.104888 8.601450 8.104336 4.448099 4.262637 9.118582 7.925618 9.911728 9.397467 1.813760 0.000000 2.100797 2.492851 6.761832 7.080712 6.388652 6.925987 7.749016 8.164185 8.086622 4.921970 8.376941 7.974951 7.108198 4.031087 9.451571 8.715638 10.057580 9.720896 2.618205 1.095270 7.082705 7.710649 9.244861 8.479720 8.888345 4.953790 4.846646 6.781127 6.317256 7.970952 7.510728 4.296630 4.639038 9.935326 8.667161 10.962666 10.424196 1.815662 1.801254 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4390499 0.2151673 0.1670624</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.94227 -9.94099 -9.92977 -9.92854 -9.91997 -9.91253 -9.90192 -9.90057 -9.89585 -9.89443 -9.89320 -9.89025 -9.89011 -9.88781 -9.88646 -1.02256 -0.93987 -0.89254 -0.84043 -0.76301 -0.73191 -0.72924 -0.68813 -0.67689 -0.66220 -0.64813 -0.62110 -0.59932 -0.56564 -0.55396 -0.53886 -0.51464 -0.49608 -0.48591 -0.47435 -0.45645 -0.44366 -0.43860 -0.42925 -0.41056 -0.40891 -0.39824 -0.39519 -0.39374 -0.38088 -0.38033 -0.37769 -0.37248 -0.36392 -0.36027 -0.34664 -0.33866 -0.33381 -0.32088 -0.31739 -0.31235 -0.30723 -0.29609 -0.29452 -0.28691 -0.28494 -0.27857 -0.25209 -0.23739 -0.22729 -0.19247 -0.17187 -0.17138</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.03614 -0.02685 -0.00434 0.03369 0.05415 0.06145 0.07620 0.08670 0.09408 0.09801 0.10385 0.11205 0.11548 0.12062 0.12854 0.13275 0.13984 0.14429 0.14805 0.15025 0.15476 0.16263 0.16443 0.17203 0.17380 0.17673 0.18339 0.18800 0.19080 0.19938 0.20165 0.20328 0.21705 0.21782 0.22384 0.22706 0.22925 0.24142 0.24507 0.24782 0.25292 0.26002 0.27068 0.28022 0.28435 0.28800 0.29048 0.30165 0.30656 0.31568 0.32001 0.32569 0.32699 0.33591 0.34525 0.34698 0.35049 0.35681 0.36514 0.36921 0.37667 0.38394 0.39153 0.39585 0.40253 0.40589 0.41479 0.42158 0.42497 0.43069 0.43687 0.44482 0.45308 0.46573 0.47530 0.48695 0.49410 0.49969 0.51347 0.52482 0.53762 0.55396 0.55608 0.56664 0.58837 0.59979 0.61119 0.61470 0.63216 0.63859 0.64231 0.65442 0.65821 0.69688 0.71029 0.72318 0.73702 0.76936 0.78542 0.79998 0.81917 0.83294 0.84278 0.85121 0.85712 0.86802 0.87720 0.87947 0.90390 0.92262 0.93922 0.95135 0.95770 0.97888 0.98429 0.99930 1.02567 1.02918 1.04455 1.05051 1.05841 1.06486 1.07331 1.09337 1.10834 1.12143 1.13595 1.14448 1.15959 1.16670 1.17667 1.18706 1.20014 1.21435 1.23975 1.25826 1.28802 1.31726 1.33589 1.36849 1.42328 1.47518 1.48441 1.54145 1.62535 1.64892 1.73663 22.34937 22.42163 22.50087 22.51709 22.56316 22.58545 22.58881 22.60351 22.62655 22.65289 22.68609 22.68695 22.70210 22.71136 22.78749 22.84266 31.53826 31.55128 41.50581 41.55790</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="240">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="240">-18.79369 -18.75574 -14.03540 -13.99771 -10.01895 -9.94227 -9.94099 -9.92977 -9.92854 -9.91997 -9.91253 -9.90192 -9.90057 -9.89585 -9.89443 -9.89320 -9.89025 -9.89011 -9.88781 -9.88646 -1.02256 -0.93987 -0.89254 -0.84043 -0.76301 -0.73191 -0.72924 -0.68813 -0.67689 -0.66220 -0.64813 -0.62110 -0.59932 -0.56564 -0.55396 -0.53886 -0.51464 -0.49608 -0.48591 -0.47435 -0.45645 -0.44366 -0.43860 -0.42925 -0.41056 -0.40891 -0.39824 -0.39519 -0.39374 -0.38088 -0.38033 -0.37769 -0.37248 -0.36392 -0.36027 -0.34664 -0.33866 -0.33381 -0.32088 -0.31739 -0.31235 -0.30723 -0.29609 -0.29452 -0.28691 -0.28494 -0.27857 -0.25209 -0.23739 -0.22729 -0.19247 -0.17187 -0.17138 -0.03614 -0.02685 -0.00434 0.03369 0.05415 0.06145 0.07620 0.08670 0.09408 0.09801 0.10385 0.11205 0.11548 0.12062 0.12854 0.13275 0.13984 0.14429 0.14805 0.15025 0.15476 0.16263 0.16443 0.17203 0.17380 0.17673 0.18339 0.18800 0.19080 0.19938 0.20165 0.20328 0.21705 0.21782 0.22384 0.22706 0.22925 0.24142 0.24507 0.24782 0.25292 0.26002 0.27068 0.28022 0.28435 0.28800 0.29048 0.30165 0.30656 0.31568 0.32001 0.32569 0.32699 0.33591 0.34525 0.34698 0.35049 0.35681 0.36514 0.36921 0.37667 0.38394 0.39153 0.39585 0.40253 0.40589 0.41479 0.42158 0.42497 0.43069 0.43687 0.44482 0.45308 0.46573 0.47530 0.48695 0.49410 0.49969 0.51347 0.52482 0.53762 0.55396 0.55608 0.56664 0.58837 0.59979 0.61119 0.61470 0.63216 0.63859 0.64231 0.65442 0.65821 0.69688 0.71029 0.72318 0.73702 0.76936 0.78542 0.79998 0.81917 0.83294 0.84278 0.85121 0.85712 0.86802 0.87720 0.87947 0.90390 0.92262 0.93922 0.95135 0.95770 0.97888 0.98429 0.99930 1.02567 1.02918 1.04455 1.05051 1.05841 1.06486 1.07331 1.09337 1.10834 1.12143 1.13595 1.14448 1.15959 1.16670 1.17667 1.18706 1.20014 1.21435 1.23975 1.25826 1.28802 1.31726 1.33589 1.36849 1.42328 1.47518 1.48441 1.54145 1.62535 1.64892 1.73663 22.34937 22.42163 22.50087 22.51709 22.56316 22.58545 22.58881 22.60351 22.62655 22.65289 22.68609 22.68695 22.70210 22.71136 22.78749 22.84266 31.53826 31.55128 41.50581 41.55790</array>
                     <matrix cols="240"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2009 -1.4374 -0.2232</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.6271 -109.6285 -115.0279</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9196 2.5200 0.7847</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8660 4.1327 -1.2667 -1.9196 2.5200 0.7847</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.6981 -2.8863 -6.9281 7.0792 31.1272 47.8550 -15.9998 2.5440 9.6342 37.2894</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5245.9475 -2468.8641 -743.5236 38.2314 2.5454 -1.7284 32.5615 -44.0996 4.8786 -1219.4191 -1064.2135 -538.8991 99.4528 73.0280 -10.0342</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.967819"
                                 y3="1.694546"
                                 z3="1.195662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.377035"
                                 y3="2.06143"
                                 z3="-1.025954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.986185"
                                 y3="-2.485786"
                                 z3="0.16229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.908306"
                                 y3="0.458199"
                                 z3="-1.277796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.764714"
                                 y3="-1.467583"
                                 z3="-0.912016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.501941"
                                 y3="-0.70477"
                                 z3="-0.598656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.435087"
                                 y3="-1.014032"
                                 z3="0.386273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.255985"
                                 y3="-2.223129"
                                 z3="1.26545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.262248"
                                 y3="-3.18665"
                                 z3="0.580467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.98195"
                                 y3="-0.510455"
                                 z3="-1.053616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.472407"
                                 y3="-0.002772"
                                 z3="0.332363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.115013"
                                 y3="0.910651"
                                 z3="-0.72641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.045805"
                                 y3="-3.451567"
                                 z3="-0.198907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.310613"
                                 y3="0.229945"
                                 z3="0.257289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.669012"
                                 y3="0.227955"
                                 z3="1.061442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.910529"
                                 y3="2.026289"
                                 z3="-1.062521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.467467"
                                 y3="1.3409"
                                 z3="0.729897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.092563"
                                 y3="2.230908"
                                 z3="-0.319806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.248536"
                                 y3="1.40003"
                                 z3="0.032703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.867686"
                                 y3="2.87098"
                                 z3="1.114182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.639464"
                                 y3="-1.981236"
                                 z3="-1.905939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.862957"
                                 y3="-1.935971"
                                 z3="2.2609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.217486"
                                 y3="-2.747626"
                                 z3="1.431958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.028972"
                                 y3="-3.988711"
                                 z3="1.283113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.767048"
                                 y3="-3.673464"
                                 z3="-0.293566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.774477"
                                 y3="0.23167"
                                 z3="-1.848313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.866617"
                                 y3="-1.072569"
                                 z3="-1.404341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.394736"
                                 y3="0.915367"
                                 z3="-2.028163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.004371"
                                 y3="-2.933289"
                                 z3="-0.37025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.805772"
                                 y3="-4.046058"
                                 z3="-1.117223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.194891"
                                 y3="-4.157492"
                                 z3="0.636488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.728749"
                                 y3="-0.450581"
                                 z3="1.01607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.374585"
                                 y3="0.63089"
                                 z3="0.697607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.967582"
                                 y3="-0.447372"
                                 z3="1.871487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.627059"
                                 y3="2.713593"
                                 z3="-1.867747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.393013"
                                 y3="1.530501"
                                 z3="1.285197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.734219"
                                 y3="3.088104"
                                 z3="-0.552814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.330888"
                                 y3="2.938723"
                                 z3="2.108468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.28846"
                                 y3="3.780759"
                                 z3="0.882358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.627968"
                                 y3="2.718274"
                                 z3="0.329669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N2O2/c1-18-10-9-12-11-5-3-4-6-13(11)17-16(12)14(18)7-8-15(19)20-2/h3-6,14,17H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,17,18,15,16,10,14,8,9,11,7,12,5,19,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:40OO1NNCC3C3CCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s5;s7;s4s11;s3;s10;s11;s12;s15;s16s17;s1s2s14;s1;s5;s8;s8;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.327919 0.000000 5.237669 5.273069 0.000000 5.605635 4.582349 3.785498 0.000000 4.970035 4.392168 1.496636 2.577097 0.000000 5.380990 4.783398 2.442453 1.406720 1.511454 0.000000 6.097778 5.882973 2.842321 2.283438 2.594300 1.391579 0.000000 6.530021 6.713632 2.512624 3.711941 3.065197 2.519700 1.505638 0.000000 6.488298 6.585386 1.491532 4.141915 2.497468 2.758172 2.476597 1.544373 0.000000 3.723567 2.926024 2.524264 3.056490 1.554931 2.532679 3.742061 4.335383 3.855992 0.000000 6.715853 6.349955 4.261003 2.291619 3.764718 2.289614 1.449684 2.698206 3.883740 4.692545 0.000000 6.427261 5.619306 4.684336 1.401742 3.739422 2.286462 2.324816 3.811301 4.682792 4.348760 1.443286 0.000000 5.667578 5.731432 1.478509 5.017673 2.466963 3.767718 4.289595 3.815130 2.450451 3.063453 5.708824 6.051414 0.000000 2.402484 2.477560 3.022967 3.573518 2.576564 3.084931 3.948973 4.444613 4.289194 1.541000 4.789267 4.584451 3.719109 0.000000 7.777538 7.574010 5.462942 3.625817 5.140751 3.695435 2.643635 3.445596 4.847361 6.078824 1.420090 2.465239 6.912778 6.033456 0.000000 7.247145 6.287768 6.086326 2.552282 5.073185 3.670851 3.676885 5.120011 6.073511 5.511035 2.500948 1.410838 7.437605 5.677066 2.884531 0.000000 8.455534 8.070835 6.686407 4.180624 6.161102 4.655665 3.854752 4.827291 6.181012 6.942868 2.437982 2.799997 8.139603 6.884763 1.409291 2.471148 0.000000 8.219129 7.504815 6.947899 3.768253 6.133734 4.646346 4.253277 5.513407 6.695651 6.704719 2.835412 2.412283 8.365686 6.733317 2.469628 1.410921 1.426374 0.000000 1.398778 1.254877 4.498288 4.459124 3.909613 4.346824 5.281007 5.910809 5.802007 2.536588 5.898037 5.439062 5.003818 1.516323 7.091159 6.286955 7.747663 7.396374 0.000000 1.483374 2.730860 6.683345 6.701131 6.305790 6.674781 7.439632 7.966943 7.955876 4.945798 7.921279 7.482563 7.047114 3.774646 8.936643 8.121094 9.467519 9.096817 2.440274 0.000000 5.848867 4.961029 2.156932 2.956518 1.125792 2.154334 3.239364 3.702559 2.906599 2.166084 4.313705 4.164305 2.655866 3.515909 5.678806 5.419783 6.638144 6.530700 4.690261 7.109359 0.000000 6.136105 6.690303 2.850577 4.272760 3.596678 3.134206 2.165994 1.108084 2.179198 4.594737 3.169675 4.312183 4.099826 4.333267 3.741019 5.562120 5.106305 5.869692 5.744401 7.567167 4.429657 0.000000 7.618840 7.776054 3.456028 4.397049 4.003279 3.352573 2.170473 1.107838 2.177323 5.368266 2.967881 4.248770 4.618539 5.545220 3.331411 5.430746 4.719254 5.600929 7.002740 9.048170 4.459941 1.783445 0.000000 6.915315 7.290098 2.105062 5.216489 3.422863 3.821936 3.434604 2.183737 1.105361 4.623061 4.800889 5.713021 2.559789 4.904617 5.612887 7.093863 6.994911 7.631518 6.400598 8.396253 3.817422 2.442406 2.570801 0.000000 7.311107 7.113285 2.166151 4.249623 2.755845 2.996081 2.825072 2.184734 1.120600 4.259025 4.095609 4.797757 2.823179 5.001204 5.047624 6.137832 6.315412 6.776529 6.478557 8.749956 2.727940 3.090853 2.436879 1.794142 0.000000 4.026976 2.567584 3.471094 2.752114 2.187175 2.760551 4.104443 4.990517 4.661773 1.106950 4.779784 4.104608 4.044798 2.172787 6.172379 5.078130 6.843933 6.383999 2.660101 5.030932 2.487675 5.342317 5.964239 5.537529 4.911889 0.000000 3.953427 3.197757 2.826223 4.075452 2.194634 3.483043 4.659870 5.044544 4.265981 1.105267 5.715399 5.404571 2.790418 2.183277 7.105343 6.564692 8.010530 7.779419 2.885256 5.089088 2.457130 5.299922 6.057930 4.876323 4.604562 1.758102 0.000000 5.480151 4.067449 4.274677 1.017746 2.875510 2.163291 3.261044 4.630312 4.863028 2.937916 3.275939 2.157298 5.326586 3.607216 4.554018 2.914760 4.937115 4.280544 4.213727 6.433649 3.078118 5.171597 5.358393 5.932458 4.919838 2.281507 3.870073 0.000000 4.979675 5.051341 2.134697 5.256888 2.730909 4.160852 4.895372 4.618493 3.411576 2.717068 6.251135 6.411772 1.103095 3.298660 7.521785 7.750012 8.677983 8.777126 4.358858 6.274155 2.976161 4.782657 5.527224 3.563779 3.844130 3.703279 2.133213 5.395809 0.000000 6.555792 6.307028 2.177917 5.261211 2.788269 4.093733 4.685814 4.286555 2.810238 3.540561 6.062365 6.332002 1.119972 4.519773 7.279219 7.688945 8.472585 8.650233 5.750110 7.886691 2.499168 4.794402 4.936684 2.986958 2.727020 4.339865 3.170089 5.503434 1.798016 0.000000 6.140220 6.544935 2.116704 5.882085 3.417438 4.551898 4.808398 4.005734 2.642576 4.025255 6.256026 6.791086 1.103831 4.405314 7.334719 8.197017 8.638754 9.014335 5.688653 7.534683 3.690445 4.113916 4.699954 2.266675 3.142033 5.061198 3.759382 6.288118 1.779734 1.799815 0.000000 2.483770 3.301565 2.812033 4.394983 2.934151 3.620678 4.248724 4.368321 4.076996 2.201111 5.264980 5.324586 3.308852 1.101681 6.433803 6.500529 7.421377 7.450184 2.159154 3.951891 3.904632 4.081218 5.469426 4.458529 4.931807 3.095285 2.502851 4.570484 2.856867 4.281388 3.764343 0.000000 2.846802 3.004482 3.186077 3.023844 2.714115 2.643036 3.270620 3.922725 4.155305 2.176773 3.915901 3.779337 4.233288 1.109408 5.072732 4.838119 5.885128 5.786614 2.131986 4.170527 3.760592 3.746899 4.985641 4.847082 4.908816 2.607872 3.089679 3.262092 4.062006 5.035213 4.858522 1.762032 0.000000 8.247129 8.284482 5.622837 4.482991 5.584205 4.263628 2.990065 3.297476 4.785382 6.630018 2.191374 3.467752 7.033672 6.517678 1.096076 3.980548 2.179686 3.462740 7.672443 9.468206 6.151955 3.465006 2.923558 5.372123 5.033740 6.875263 7.604485 5.461643 7.733905 7.430649 7.298376 6.750748 5.574889 0.000000 7.342707 6.097793 6.649070 2.896370 5.468070 4.220418 4.516259 6.005664 6.811678 5.683332 3.499006 2.194411 7.913904 5.921562 3.980479 1.095961 3.466863 2.185590 6.313460 8.067706 5.719532 6.463454 6.393804 7.867866 6.836094 5.053102 6.688068 2.870996 8.114357 8.118261 8.759807 6.856608 5.189591 5.076472 0.000000 9.362697 9.084990 7.621395 5.275543 7.192625 5.698063 4.790395 5.586155 7.005206 8.001602 3.433476 3.895646 9.075218 7.879968 2.172296 3.452580 1.095875 2.181232 8.732819 10.349303 7.675051 5.787041 5.329905 7.736901 7.139558 7.929612 9.068135 6.028226 9.653081 9.417650 9.505282 8.364218 6.852368 2.507503 4.357896 0.000000 8.984689 8.189650 8.018894 4.698894 7.149936 5.683324 5.347306 6.604044 7.788157 7.635926 3.931011 3.410525 9.426625 7.645588 3.452672 2.170967 2.183855 1.095810 8.180269 9.747954 7.510367 6.938659 6.658004 8.725820 7.843752 7.225002 8.706837 5.072332 9.806951 9.694653 10.095825 8.407115 6.702160 4.354832 2.511858 2.497683 0.000000 2.058919 3.796286 7.217295 7.519796 7.027717 7.390904 8.023007 8.410844 8.434344 5.754214 8.526333 8.221377 7.546625 4.459417 9.457417 8.877424 10.023036 9.756994 3.318519 1.098976 7.894993 7.883501 9.474713 8.762470 9.309973 5.969280 5.873919 7.347684 6.785075 8.462782 7.896675 4.410424 4.792594 9.898653 8.898870 10.847254 10.412066 0.000000 2.133836 2.725517 7.119909 6.535446 6.571275 6.727653 7.482988 8.181339 8.327357 5.242375 7.767041 7.199313 7.648868 4.112282 8.716413 7.660690 9.090787 8.607484 2.733354 1.103152 7.368199 7.817831 9.233050 8.869527 9.083303 5.135436 5.550263 6.214011 6.949558 8.451102 8.213362 4.511631 4.294936 9.328327 7.518399 9.947706 9.162327 1.816322 0.000000 2.134023 2.708479 6.975414 7.100335 6.535627 7.082006 7.988746 8.525372 8.344200 5.062767 8.545184 8.021007 7.153896 4.147512 9.652514 8.678881 10.196820 9.754387 2.736357 1.103090 7.208919 8.217284 9.625084 8.788712 9.063055 5.077027 5.000234 6.714373 6.270033 7.903092 7.691314 4.349512 4.752243 10.221208 8.542490 11.125909 10.406271 1.816860 1.796836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4254358 0.2169572 0.1634276</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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11388 LenP2D= 36355.</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= 240 RedAO= T EigKep= 6.12D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 234 235 235 235 236 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-880.126601566811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.160302697802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033701130991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.389992125718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229689427917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.226675521743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.163316603975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.479345094275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252669572532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.491916433327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012571339052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493113616177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001197182850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493282586986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168970809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493286494487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003907500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493047224891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000239269596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493047979355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000754465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493047950286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493048620299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000670014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493048646765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493048649630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493048649884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493048649896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.493048649936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-880.493048650</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">8.767438278481e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.133609169398e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.835404925916e+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=425390610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   939524096 MDV=   521132127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132127 LenY=   521074086</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=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.72471098e-01 -5.65531828e-01 -8.78151076e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 7 7 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002840942 -0.010438469 0.017136478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009248901 0.030185514 -0.060766101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007897450 -0.010659763 -0.010486309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009001202 -0.010336946 0.020372758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004174038 -0.002065556 0.000807996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004375239 0.000463483 -0.001368538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000351828 0.004699540 -0.006409216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841572 -0.006866031 0.010508749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005562457 0.002810825 0.009662446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093864 -0.001418404 -0.007962670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008854157 0.002661994 -0.008879624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201412 0.001250031 -0.004633496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006793421 0.010450625 0.013076638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007425938 -0.011204363 0.006025899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420261 -0.010535015 0.006377985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016742025 -0.006885637 -0.007247161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011367759 0.010264220 -0.001185515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016078482 0.006278550 0.007519658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010931973 -0.026408366 0.049220075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004145259 0.000279196 0.005020131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001962894 -0.001123527 0.002653105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520349 -0.003542455 -0.000559191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136451 -0.001316443 -0.000581258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000592109 0.001985734 -0.003039784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267159 -0.000602588 -0.004376254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168999 -0.000021721 0.000710013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001691579 0.002014394 -0.000221243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006896308 0.006672428 -0.012361826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320548 -0.000829188 -0.001175414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006398296 -0.003807861 -0.007377529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000626863 -0.001367100 0.000928726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460121 0.006799605 -0.006471386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002781307 0.000567377 -0.004054541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398035 -0.002695294 0.005051584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000601637 0.005149541 -0.006056419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004565980 0.000733866 0.003092540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002629248 0.003498062 -0.001421738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004690348 0.004918384 0.002004065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001294406 0.007924949 -0.000254873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004102104 0.002516411 -0.003278762</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060766101</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010193480</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">-880.503195007824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503227374978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032367154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503227128530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000246448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503227528931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503227606783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503227617925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503227618404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503227618470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503227618438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-880.503227618</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">8.761187820132e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.113095279952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.825515117422e+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=425390610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   939524096 MDV=   521132127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132127 LenY=   521074086</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=  28920 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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.805057 -18.758273 -14.035965 -13.994939 -10.025459 -9.948639 -9.944505 -9.930703 -9.929721 -9.920648 -9.914762 -9.906846 -9.905873 -9.898811 -9.895991 -9.895857 -9.893552 -9.893539 -9.890606 -9.889795 -1.004659 -0.926570 -0.893025 -0.844615 -0.756243 -0.730299 -0.725293 -0.685804 -0.674493 -0.657968 -0.647305 -0.621933 -0.600183 -0.566494 -0.552650 -0.535269 -0.514384 -0.498052 -0.484414 -0.472844 -0.451748 -0.442560 -0.438806 -0.424576 -0.411579 -0.409141 -0.397919 -0.396404 -0.392968 -0.378838 -0.377850 -0.374801 -0.371086 -0.363614 -0.359152 -0.345109 -0.338497 -0.332683 -0.323021 -0.316088 -0.311941 -0.308663 -0.301748 -0.298545 -0.287706 -0.283268 -0.280216 -0.255679 -0.234641 -0.226307 -0.192080 -0.170541 -0.167492 -0.044519 -0.034417 -0.004743 0.032217 0.044230 0.050693 0.076335 0.085925 0.091078 0.100006 0.101517 0.110938 0.114841 0.120202 0.126568 0.129785 0.138030 0.142211 0.146479 0.147473 0.154402 0.159872 0.162039 0.169316 0.170620 0.172941 0.176564 0.183252 0.187701 0.195602 0.199817 0.203661 0.209299 0.216279 0.220144 0.227148 0.229824 0.235567 0.240220 0.243132 0.248117 0.258862 0.269039 0.275873 0.285347 0.286981 0.290290 0.295442 0.304186 0.310701 0.318362 0.319636 0.326058 0.335537 0.343412 0.348239 0.353483 0.354682 0.360431 0.366753 0.375969 0.381102 0.387428 0.390312 0.400173 0.405455 0.411103 0.412861 0.421621 0.427542 0.432446 0.439006 0.452139 0.462055 0.471578 0.479599 0.487556 0.491809 0.503851 0.515001 0.523048 0.543722 0.549898 0.557930 0.584724 0.596640 0.605305 0.607688 0.627273 0.629875 0.636267 0.642482 0.653127 0.689989 0.702375 0.709927 0.727411 0.757524 0.766321 0.793007 0.816441 0.830587 0.835154 0.839308 0.852270 0.864193 0.872765 0.879847 0.904230 0.920870 0.936334 0.947888 0.957789 0.972661 0.984373 0.993749 1.020382 1.026296 1.042665 1.046513 1.058662 1.064075 1.073990 1.085540 1.116804 1.118506 1.129090 1.145469 1.152475 1.159530 1.170042 1.185432 1.201434 1.212858 1.238889 1.261302 1.283609 1.306428 1.316559 1.362600 1.427264 1.466717 1.480438 1.549556 1.628646 1.652038 1.725676 22.348097 22.409747 22.500238 22.506303 22.558531 22.580258 22.588779 22.597870 22.621201 22.647637 22.676428 22.680984 22.695382 22.703865 22.774603 22.832534 31.537441 31.552543 41.501521 41.547577</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.116032 29.117232 22.044771 22.049527 15.957460 15.958547 15.958557 15.953754 15.953747 15.958580 15.957147 15.955404 15.956904 15.955180 15.952459 15.956660 15.955481 15.956253 15.952759 15.956385 2.489720 2.823057 1.792475 1.712191 1.537152 1.449465 1.596137 1.585385 1.528312 1.672041 1.610203 1.605610 1.467062 1.452211 1.540294 1.590040 1.568178 1.665927 1.502896 1.267708 1.288455 1.200646 1.286620 1.251583 1.765909 1.225732 1.347440 1.352001 1.264205 1.340296 1.198016 1.282503 1.329513 1.418684 1.207551 1.296267 1.328143 1.352490 1.284401 1.344715 1.375855 1.376005 1.912624 1.580014 1.478860 1.202831 1.478776 2.304954 1.152663 2.414397 1.322469 1.356117 1.659753 2.117140 1.589159 1.559757 1.567136 1.964477 1.320717 1.281860 1.283987 1.286484 1.279628 1.059622 1.273164 1.287269 1.298357 1.603412 1.487648 1.529756 1.282493 1.286862 1.309839 1.236038 1.089764 1.538150 1.153806 1.177663 1.347210 1.385055 1.475527 1.233826 1.438303 1.542293 1.290379 1.770099 1.421918 1.433240 1.507090 1.312076 1.769403 1.256562 1.259485 1.828248 1.435279 1.580331 1.663883 1.407544 1.360491 1.493912 1.724150 1.410339 1.339589 1.951575 1.755109 2.145724 1.849343 1.771618 1.818587 1.906571 1.705566 1.505705 2.024393 1.729738 1.820819 2.072508 1.891431 1.773159 1.791106 2.035453 1.690454 2.103528 1.808856 2.191621 2.003828 1.954980 1.719541 1.971158 2.048127 2.246632 2.087894 2.760746 2.268246 2.441467 1.984928 2.124278 1.851295 2.025304 2.282791 2.204304 2.043696 2.717040 2.116825 2.249472 2.611879 2.023448 2.375393 2.572981 2.681025 2.721503 2.540673 2.582453 2.371562 2.684135 2.384257 2.830821 3.000629 2.715500 2.681109 2.721596 2.777840 2.904936 2.877002 2.801168 2.950246 2.947267 2.912665 2.824905 2.922097 2.797810 2.739598 2.542866 2.625832 2.845076 2.725279 2.799123 2.753924 2.734476 2.818837 2.666588 2.732009 2.905364 2.696850 2.746190 2.750979 2.667936 2.772604 2.871496 2.762922 2.875437 2.902886 2.799641 3.170274 2.885918 2.971279 3.222156 3.746746 4.343861 4.611944 5.375566 57.407555 57.405625 57.407782 57.392638 57.402875 57.404098 57.403951 57.410389 57.408003 57.401242 57.380032 57.393596 57.388777 57.399264 57.389016 57.389324 80.071658 80.072293 105.850219 105.841139</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.761187820132D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O N N C 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</array>
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                     </list>
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                  </module>
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                           <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="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O N N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.264792 -0.252470 -0.127910 -0.490645 -0.095187 0.154975 0.141135 -0.498278 -0.393639 -0.458442 0.163359 0.191910 -0.636876 -0.490019 -0.431080 -0.373550 -0.254820 -0.224026 0.238502 -0.505377 0.211517 0.226568 0.207677 0.212231 0.194226 0.219406 0.226934 0.305577 0.229352 0.192339 0.228970 0.269616 0.268723 0.231555 0.230831 0.217905 0.219452 0.233709 0.240497 0.240147</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.83455287e-01 -5.13098597e-01 -3.76298042e-02</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7372 -1.3042 -0.0956</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.219E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.127E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9783327,3.8306118,-2.8522791,-0.0454005,1.4386917,0.522297</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H20N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6834553 -0.5130986 -0.0376298</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009391 -0.000115649 0.000137979</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006508 0.000004213 0.000009944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000039376 0.000048510 0.000023436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016885 0.000024975 -0.000014098</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        id="a33"
                        x3="1.37458527"
                        y3="0.63088972"
                        z3="0.69760732"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.96758181"
                        y3="-0.44737204"
                        z3="1.87148689"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.62705929"
                        y3="2.71359349"
                        z3="-1.8677465"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.39301303"
                        y3="1.53050112"
                        z3="1.28519665"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.73421946"
                        y3="3.08810368"
                        z3="-0.55281434"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.33088792"
                        y3="2.93872299"
                        z3="2.10846794"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.28845987"
                        y3="3.78075904"
                        z3="0.88235822"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.62796772"
                        y3="2.71827424"
                        z3="0.32966915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20N2O2/c1-18-10-9-12-11-5-3-4-6-13(11)17-16(12)14(18)7-8-15(19)20-2/h3-6,14,17H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,17,18,15,16,10,14,8,9,11,7,12,5,19,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:40OO1NNCC3C3CCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s5;s7;s4s11;s3;s10;s11;s12;s15;s16s17;s1s2s14;s1;s5;s8;s8;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288391</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.96782"
                        y3="1.69455"
                        z3="1.19566"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.37704"
                        y3="2.06143"
                        z3="-1.02595"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.98619"
                        y3="-2.48579"
                        z3="0.16229"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.90831"
                        y3="0.4582"
                        z3="-1.2778"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.76471"
                        y3="-1.46758"
                        z3="-0.91202"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50194"
                        y3="-0.70477"
                        z3="-0.59866"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43509"
                        y3="-1.01403"
                        z3="0.38627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.25599"
                        y3="-2.22313"
                        z3="1.26545"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26225"
                        y3="-3.18665"
                        z3="0.58047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.98195"
                        y3="-0.51046"
                        z3="-1.05362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.47241"
                        y3="-0.00277"
                        z3="0.33236"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.11501"
                        y3="0.91065"
                        z3="-0.72641"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.04581"
                        y3="-3.45157"
                        z3="-0.19891"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.31061"
                        y3="0.22995"
                        z3="0.25729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.66901"
                        y3="0.22796"
                        z3="1.06144"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.91053"
                        y3="2.02629"
                        z3="-1.06252"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.46747"
                        y3="1.3409"
                        z3="0.7299"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.09256"
                        y3="2.23091"
                        z3="-0.31981"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.24854"
                        y3="1.40003"
                        z3="0.0327"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.86769"
                        y3="2.87098"
                        z3="1.11418"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.63946"
                        y3="-1.98124"
                        z3="-1.90594"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.86296"
                        y3="-1.93597"
                        z3="2.2609"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.21749"
                        y3="-2.74763"
                        z3="1.43196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.02897"
                        y3="-3.98871"
                        z3="1.28311"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.76705"
                        y3="-3.67346"
                        z3="-0.29357"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.77448"
                        y3="0.23167"
                        z3="-1.84831"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.86662"
                        y3="-1.07257"
                        z3="-1.40434"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.39474"
                        y3="0.91537"
                        z3="-2.02816"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.00437"
                        y3="-2.93329"
                        z3="-0.37025"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.80577"
                        y3="-4.04606"
                        z3="-1.11722"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.19489"
                        y3="-4.15749"
                        z3="0.63649"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.72875"
                        y3="-0.45058"
                        z3="1.01607"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.37459"
                        y3="0.63089"
                        z3="0.69761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.96758"
                        y3="-0.44737"
                        z3="1.87149"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.62706"
                        y3="2.71359"
                        z3="-1.86775"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.39301"
                        y3="1.5305"
                        z3="1.2852"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.73422"
                        y3="3.0881"
                        z3="-0.55281"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.33089"
                        y3="2.93872"
                        z3="2.10847"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.28846"
                        y3="3.78076"
                        z3="0.88236"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.62797"
                        y3="2.71827"
                        z3="0.32967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C16H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</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/C16H20N2O2/c1-18-10-9-12-11-5-3-4-6-13(11)17-16(12)14(18)7-8-15(19)20-2/h3-6,14,17H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,17,18,15,16,10,14,8,9,11,7,12,5,19,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:40OO1NNCC3C3CCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s5;s7;s4s11;s3;s10;s11;s12;s15;s16s17;s1s2s14;s1;s5;s8;s8;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;/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-31239.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=000288391-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">000288391</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 2 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000222 0.000063 0.027792 0.008148</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">-4.459823e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1530.9581751238</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.967819"
                                 y3="1.694546"
                                 z3="1.195662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.377035"
                                 y3="2.06143"
                                 z3="-1.025954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.986185"
                                 y3="-2.485786"
                                 z3="0.16229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.908306"
                                 y3="0.458199"
                                 z3="-1.277796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.764714"
                                 y3="-1.467583"
                                 z3="-0.912016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.501941"
                                 y3="-0.70477"
                                 z3="-0.598656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.435087"
                                 y3="-1.014032"
                                 z3="0.386273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.255985"
                                 y3="-2.223129"
                                 z3="1.26545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.262248"
                                 y3="-3.18665"
                                 z3="0.580467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.98195"
                                 y3="-0.510455"
                                 z3="-1.053616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.472407"
                                 y3="-0.002772"
                                 z3="0.332363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.115013"
                                 y3="0.910651"
                                 z3="-0.72641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.045805"
                                 y3="-3.451567"
                                 z3="-0.198907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.310613"
                                 y3="0.229945"
                                 z3="0.257289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.669012"
                                 y3="0.227955"
                                 z3="1.061442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.910529"
                                 y3="2.026289"
                                 z3="-1.062521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.467467"
                                 y3="1.3409"
                                 z3="0.729897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.092563"
                                 y3="2.230908"
                                 z3="-0.319806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.248536"
                                 y3="1.40003"
                                 z3="0.032703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.867686"
                                 y3="2.87098"
                                 z3="1.114182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.639464"
                                 y3="-1.981236"
                                 z3="-1.905939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.862957"
                                 y3="-1.935971"
                                 z3="2.2609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.217486"
                                 y3="-2.747626"
                                 z3="1.431958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.028972"
                                 y3="-3.988711"
                                 z3="1.283113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.767048"
                                 y3="-3.673464"
                                 z3="-0.293566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.774477"
                                 y3="0.23167"
                                 z3="-1.848313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.866617"
                                 y3="-1.072569"
                                 z3="-1.404341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.394736"
                                 y3="0.915367"
                                 z3="-2.028163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.004371"
                                 y3="-2.933289"
                                 z3="-0.37025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.805772"
                                 y3="-4.046058"
                                 z3="-1.117223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.194891"
                                 y3="-4.157492"
                                 z3="0.636488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.728749"
                                 y3="-0.450581"
                                 z3="1.01607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.374585"
                                 y3="0.63089"
                                 z3="0.697607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.967582"
                                 y3="-0.447372"
                                 z3="1.871487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.627059"
                                 y3="2.713593"
                                 z3="-1.867747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.393013"
                                 y3="1.530501"
                                 z3="1.285197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.734219"
                                 y3="3.088104"
                                 z3="-0.552814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.330888"
                                 y3="2.938723"
                                 z3="2.108468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.28846"
                                 y3="3.780759"
                                 z3="0.882358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.627968"
                                 y3="2.718274"
                                 z3="0.329669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N2O2/c1-18-10-9-12-11-5-3-4-6-13(11)17-16(12)14(18)7-8-15(19)20-2/h3-6,14,17H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,17,18,15,16,10,14,8,9,11,7,12,5,19,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:40OO1NNCC3C3CCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s5;s7;s4s11;s3;s10;s11;s12;s15;s16s17;s1s2s14;s1;s5;s8;s8;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.327919 0.000000 5.237669 5.273069 0.000000 5.605635 4.582349 3.785498 0.000000 4.970035 4.392168 1.496636 2.577097 0.000000 5.380990 4.783398 2.442453 1.406720 1.511454 0.000000 6.097778 5.882973 2.842321 2.283438 2.594299 1.391578 0.000000 6.530021 6.713632 2.512624 3.711940 3.065197 2.519700 1.505638 0.000000 6.488298 6.585386 1.491532 4.141915 2.497468 2.758172 2.476597 1.544373 0.000000 3.723568 2.926025 2.524264 3.056489 1.554930 2.532679 3.742060 4.335383 3.855992 0.000000 6.715853 6.349955 4.261002 2.291619 3.764718 2.289614 1.449685 2.698207 3.883740 4.692545 0.000000 6.427262 5.619307 4.684336 1.401742 3.739422 2.286462 2.324816 3.811301 4.682792 4.348760 1.443285 0.000000 5.667578 5.731432 1.478510 5.017673 2.466964 3.767719 4.289595 3.815130 2.450452 3.063453 5.708824 6.051414 0.000000 2.402484 2.477560 3.022967 3.573517 2.576563 3.084930 3.948973 4.444613 4.289193 1.541001 4.789267 4.584451 3.719109 0.000000 7.777538 7.574010 5.462941 3.625816 5.140750 3.695435 2.643635 3.445596 4.847361 6.078823 1.420090 2.465239 6.912778 6.033455 0.000000 7.247145 6.287769 6.086326 2.552283 5.073185 3.670851 3.676885 5.120012 6.073511 5.511034 2.500948 1.410838 7.437606 5.677066 2.884531 0.000000 8.455534 8.070836 6.686406 4.180624 6.161102 4.655665 3.854752 4.827291 6.181012 6.942868 2.437981 2.799997 8.139603 6.884762 1.409290 2.471149 0.000000 8.219129 7.504816 6.947899 3.768254 6.133734 4.646346 4.253277 5.513407 6.695651 6.704719 2.835411 2.412283 8.365686 6.733317 2.469628 1.410921 1.426374 0.000000 1.398779 1.254877 4.498288 4.459124 3.909613 4.346824 5.281007 5.910808 5.802007 2.536589 5.898037 5.439063 5.003818 1.516324 7.091159 6.286955 7.747663 7.396374 0.000000 1.483373 2.730860 6.683344 6.701131 6.305790 6.674781 7.439632 7.966943 7.955876 4.945799 7.921279 7.482563 7.047114 3.774646 8.936642 8.121094 9.467518 9.096817 2.440274 0.000000 5.848867 4.961030 2.156932 2.956518 1.125793 2.154335 3.239364 3.702560 2.906600 2.166084 4.313706 4.164306 2.655866 3.515909 5.678806 5.419784 6.638145 6.530701 4.690261 7.109359 0.000000 6.136105 6.690303 2.850577 4.272760 3.596678 3.134206 2.165994 1.108085 2.179198 4.594737 3.169675 4.312183 4.099827 4.333266 3.741019 5.562120 5.106305 5.869692 5.744401 7.567167 4.429657 0.000000 7.618840 7.776054 3.456027 4.397048 4.003279 3.352573 2.170473 1.107839 2.177323 5.368266 2.967881 4.248770 4.618539 5.545219 3.331410 5.430746 4.719253 5.600928 7.002740 9.048170 4.459941 1.783445 0.000000 6.915314 7.290098 2.105062 5.216489 3.422863 3.821936 3.434604 2.183737 1.105361 4.623061 4.800889 5.713020 2.559790 4.904616 5.612887 7.093863 6.994910 7.631518 6.400597 8.396252 3.817422 2.442406 2.570802 0.000000 7.311108 7.113285 2.166151 4.249624 2.755846 2.996082 2.825073 2.184734 1.120600 4.259025 4.095609 4.797757 2.823179 5.001204 5.047624 6.137832 6.315412 6.776529 6.478558 8.749956 2.727940 3.090854 2.436879 1.794142 0.000000 4.026976 2.567584 3.471094 2.752114 2.187175 2.760551 4.104443 4.990517 4.661774 1.106950 4.779784 4.104609 4.044798 2.172787 6.172379 5.078130 6.843933 6.383999 2.660101 5.030932 2.487675 5.342318 5.964239 5.537529 4.911890 0.000000 3.953427 3.197757 2.826224 4.075452 2.194633 3.483043 4.659869 5.044544 4.265981 1.105267 5.715399 5.404571 2.790418 2.183277 7.105343 6.564692 8.010530 7.779419 2.885256 5.089088 2.457130 5.299922 6.057930 4.876323 4.604563 1.758101 0.000000 5.480151 4.067449 4.274678 1.017746 2.875510 2.163291 3.261045 4.630312 4.863029 2.937915 3.275939 2.157298 5.326587 3.607216 4.554018 2.914760 4.937116 4.280544 4.213727 6.433649 3.078119 5.171598 5.358393 5.932458 4.919839 2.281507 3.870073 0.000000 4.979676 5.051341 2.134697 5.256888 2.730910 4.160852 4.895371 4.618493 3.411577 2.717068 6.251135 6.411772 1.103095 3.298660 7.521785 7.750013 8.677982 8.777126 4.358858 6.274155 2.976160 4.782658 5.527225 3.563779 3.844131 3.703279 2.133213 5.395809 0.000000 6.555793 6.307028 2.177918 5.261210 2.788269 4.093734 4.685814 4.286555 2.810238 3.540561 6.062366 6.332002 1.119973 4.519773 7.279219 7.688946 8.472585 8.650233 5.750111 7.886691 2.499167 4.794403 4.936685 2.986958 2.727020 4.339865 3.170089 5.503434 1.798016 0.000000 6.140220 6.544935 2.116704 5.882085 3.417438 4.551898 4.808398 4.005733 2.642575 4.025255 6.256026 6.791085 1.103830 4.405313 7.334718 8.197017 8.638753 9.014335 5.688653 7.534683 3.690444 4.113916 4.699954 2.266675 3.142032 5.061198 3.759381 6.288118 1.779734 1.799815 0.000000 2.483771 3.301566 2.812033 4.394983 2.934151 3.620678 4.248724 4.368320 4.076995 2.201112 5.264980 5.324586 3.308852 1.101681 6.433803 6.500529 7.421376 7.450184 2.159155 3.951891 3.904632 4.081218 5.469426 4.458528 4.931807 3.095285 2.502852 4.570484 2.856867 4.281388 3.764343 0.000000 2.846803 3.004482 3.186077 3.023844 2.714115 2.643035 3.270620 3.922725 4.155305 2.176773 3.915901 3.779337 4.233288 1.109408 5.072731 4.838119 5.885128 5.786613 2.131986 4.170527 3.760593 3.746899 4.985641 4.847082 4.908816 2.607872 3.089679 3.262092 4.062006 5.035213 4.858522 1.762032 0.000000 8.247129 8.284483 5.622837 4.482991 5.584205 4.263628 2.990066 3.297477 4.785382 6.630018 2.191374 3.467752 7.033672 6.517678 1.096076 3.980548 2.179686 3.462740 7.672443 9.468206 6.151956 3.465006 2.923558 5.372123 5.033740 6.875264 7.604485 5.461644 7.733906 7.430649 7.298376 6.750748 5.574889 0.000000 7.342707 6.097793 6.649069 2.896369 5.468069 4.220418 4.516259 6.005663 6.811677 5.683332 3.499006 2.194411 7.913904 5.921561 3.980479 1.095961 3.466863 2.185591 6.313460 8.067706 5.719532 6.463453 6.393803 7.867865 6.836094 5.053102 6.688067 2.870996 8.114356 8.118261 8.759806 6.856608 5.189590 5.076472 0.000000 9.362697 9.084990 7.621394 5.275544 7.192625 5.698063 4.790396 5.586155 7.005206 8.001602 3.433476 3.895646 9.075218 7.879968 2.172296 3.452581 1.095875 2.181232 8.732819 10.349303 7.675052 5.787040 5.329904 7.736900 7.139559 7.929613 9.068135 6.028227 9.653082 9.417650 9.505281 8.364217 6.852368 2.507503 4.357897 0.000000 8.984689 8.189650 8.018893 4.698894 7.149935 5.683324 5.347305 6.604044 7.788157 7.635925 3.931011 3.410524 9.426626 7.645587 3.452672 2.170967 2.183856 1.095810 8.180269 9.747954 7.510368 6.938659 6.658003 8.725820 7.843753 7.225002 8.706837 5.072332 9.806951 9.694654 10.095824 8.407115 6.702159 4.354832 2.511858 2.497683 0.000000 2.058919 3.796286 7.217295 7.519796 7.027717 7.390904 8.023007 8.410844 8.434344 5.754215 8.526333 8.221378 7.546625 4.459417 9.457416 8.877424 10.023036 9.756995 3.318519 1.098977 7.894993 7.883501 9.474713 8.762469 9.309974 5.969281 5.873919 7.347684 6.785075 8.462783 7.896675 4.410424 4.792594 9.898654 8.898870 10.847254 10.412066 0.000000 2.133836 2.725517 7.119909 6.535445 6.571275 6.727653 7.482988 8.181339 8.327357 5.242376 7.767041 7.199314 7.648868 4.112283 8.716413 7.660689 9.090787 8.607484 2.733354 1.103151 7.368199 7.817831 9.233050 8.869527 9.083303 5.135436 5.550263 6.214011 6.949558 8.451102 8.213362 4.511631 4.294936 9.328328 7.518399 9.947706 9.162326 1.816322 0.000000 2.134024 2.708479 6.975414 7.100335 6.535627 7.082005 7.988746 8.525371 8.344200 5.062768 8.545184 8.021007 7.153896 4.147513 9.652514 8.678881 10.196821 9.754387 2.736358 1.103090 7.208919 8.217284 9.625085 8.788712 9.063055 5.077026 5.000234 6.714373 6.270033 7.903092 7.691314 4.349513 4.752243 10.221208 8.542490 11.125909 10.406271 1.816860 1.796836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.928728"
                                 y3="-1.410074"
                                 z3="1.199167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.338558"
                                 y3="-1.898091"
                                 z3="-0.999184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.676025"
                                 y3="2.530934"
                                 z3="0.049582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.042626"
                                 y3="-0.57973"
                                 z3="-1.25426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.508245"
                                 y3="1.460509"
                                 z3="-0.982872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.70382"
                                 y3="0.631672"
                                 z3="-0.624515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.644078"
                                 y3="0.918695"
                                 z3="0.360382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.532838"
                                 y3="2.169367"
                                 z3="1.191279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.60991"
                                 y3="3.16693"
                                 z3="0.457685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.782348"
                                 y3="0.577532"
                                 z3="-1.104619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.615433"
                                 y3="-0.157432"
                                 z3="0.358025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.212059"
                                 y3="-1.086179"
                                 z3="-0.670464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.668049"
                                 y3="3.547273"
                                 z3="-0.361435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.17161"
                                 y3="-0.090039"
                                 z3="0.228613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.786983"
                                 y3="-0.435342"
                                 z3="1.110947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.938515"
                                 y3="-2.261885"
                                 z3="-0.954086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.516495"
                                 y3="-1.608373"
                                 z3="0.831825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.09704"
                                 y3="-2.512317"
                                 z3="-0.188708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.179645"
                                 y3="-1.206215"
                                 z3="0.035596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.900735"
                                 y3="-2.529525"
                                 z3="1.149883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.339828"
                                 y3="1.926908"
                                 z3="-1.993573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.111605"
                                 y3="1.945829"
                                 z3="2.191501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.523928"
                                 y3="2.63801"
                                 z3="1.350722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.362778"
                                 y3="4.012027"
                                 z3="1.125935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.154083"
                                 y3="3.587148"
                                 z3="-0.42721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.613978"
                                 y3="-0.206012"
                                 z3="-1.868194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.625596"
                                 y3="1.180647"
                                 z3="-1.487764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.509121"
                                 y3="-1.031825"
                                 z3="-1.993712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.655761"
                                 y3="3.084462"
                                 z3="-0.525903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.380758"
                                 y3="4.08992"
                                 z3="-1.298098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.780897"
                                 y3="4.292578"
                                 z3="0.444932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.553737"
                                 y3="0.644019"
                                 z3="0.955826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.267814"
                                 y3="-0.532252"
                                 z3="0.69593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.119182"
                                 y3="0.250185"
                                 z3="1.899033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.62057"
                                 y3="-2.960127"
                                 z3="-1.73671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.422045"
                                 y3="-1.834768"
                                 z3="1.405991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.685298"
                                 y3="-3.416625"
                                 z3="-0.381004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.378014"
                                 y3="-2.529856"
                                 z3="2.139809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.378137"
                                 y3="-3.482282"
                                 z3="0.959912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.641242"
                                 y3="-2.35912"
                                 z3="0.350245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N2O2/c1-18-10-9-12-11-5-3-4-6-13(11)17-16(12)14(18)7-8-15(19)20-2/h3-6,14,17H,7-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,17,18,15,16,10,14,8,9,11,7,12,5,19,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:40OO1NNCC3C3CCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s5;s7;s4s11;s3;s10;s11;s12;s15;s16s17;s1s2s14;s1;s5;s8;s8;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4254358 0.2169572 0.1634276</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= 12880 NPrTT= 65460 LenC2= 11388 LenP2D= 36355.</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= 240 RedAO= T EigKep= 6.12D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 235 235 236 236 236 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-880.144212101232</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.136467438133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007744663099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.370663619223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234196181089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.193982109981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176681509241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.477858027580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283875917599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.500720076484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022862048903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.502980586767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002260510284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503279917436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299330668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503289454752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009537316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503192894083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096560669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503192349131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000544952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503193784400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001435269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503194032953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503194121496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503194129884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503194130095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503194130167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-880.503194130113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</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">-880.503194130</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">8.761188638322e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.113095350878e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.825515117791e+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=425391010.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194710 IEndB=      194710 NGot=   939524096 MDV=   521131727</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131727 LenY=   521073686</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=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523452 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=425208086.</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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.61D+02 8.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.67D+01 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.08D-01 5.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 9.22D-05 7.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.21D-08 1.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.18D-12 7.35D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.73D-16 1.61D-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 559 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 192.83 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">225.675 -30.855 200.464 22.455 14.124 152.363</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">366.575 -61.381 338.272 71.406 52.620 317.245</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">PT3603.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T15:21:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.80506 -18.75827 -14.03596 -13.99495 -10.02546 -9.94864 -9.94450 -9.93070 -9.92972 -9.92065 -9.91477 -9.90685 -9.90587 -9.89881 -9.89599 -9.89586 -9.89355 -9.89354 -9.89060 -9.88980 -1.00466 -0.92657 -0.89302 -0.84462 -0.75625 -0.73030 -0.72529 -0.68580 -0.67449 -0.65797 -0.64731 -0.62193 -0.60018 -0.56649 -0.55265 -0.53527 -0.51438 -0.49805 -0.48441 -0.47285 -0.45174 -0.44256 -0.43881 -0.42458 -0.41158 -0.40914 -0.39792 -0.39640 -0.39297 -0.37884 -0.37785 -0.37480 -0.37109 -0.36361 -0.35915 -0.34511 -0.33849 -0.33269 -0.32302 -0.31609 -0.31194 -0.30866 -0.30175 -0.29855 -0.28771 -0.28327 -0.28022 -0.25568 -0.23464 -0.22631 -0.19208 -0.17054 -0.16750</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.04452 -0.03442 -0.00474 0.03222 0.04423 0.05069 0.07633 0.08592 0.09107 0.10000 0.10151 0.11093 0.11484 0.12020 0.12657 0.12979 0.13803 0.14221 0.14647 0.14747 0.15439 0.15987 0.16204 0.16931 0.17062 0.17294 0.17656 0.18325 0.18770 0.19560 0.19982 0.20366 0.20930 0.21627 0.22014 0.22714 0.22981 0.23556 0.24021 0.24314 0.24811 0.25886 0.26905 0.27587 0.28534 0.28695 0.29028 0.29544 0.30418 0.31069 0.31836 0.31964 0.32606 0.33553 0.34341 0.34823 0.35348 0.35468 0.36043 0.36676 0.37598 0.38109 0.38742 0.39031 0.40016 0.40545 0.41113 0.41286 0.42162 0.42754 0.43244 0.43900 0.45216 0.46204 0.47157 0.47959 0.48756 0.49182 0.50384 0.51500 0.52305 0.54372 0.54991 0.55792 0.58473 0.59665 0.60532 0.60772 0.62727 0.62989 0.63628 0.64248 0.65311 0.68999 0.70238 0.70993 0.72742 0.75753 0.76632 0.79301 0.81643 0.83059 0.83515 0.83932 0.85227 0.86418 0.87277 0.87983 0.90422 0.92087 0.93632 0.94789 0.95778 0.97265 0.98436 0.99375 1.02040 1.02631 1.04266 1.04650 1.05867 1.06406 1.07398 1.08554 1.11680 1.11850 1.12909 1.14546 1.15246 1.15953 1.17003 1.18542 1.20143 1.21285 1.23888 1.26131 1.28361 1.30643 1.31657 1.36261 1.42726 1.46672 1.48044 1.54958 1.62864 1.65203 1.72566 22.34810 22.40974 22.50024 22.50631 22.55853 22.58025 22.58878 22.59787 22.62120 22.64764 22.67643 22.68098 22.69538 22.70387 22.77460 22.83254 31.53744 31.55254 41.50152 41.54758</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O N N C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.264778 -0.252442 -0.127914 -0.490652 -0.095262 0.154871 0.141371 -0.498429 -0.393590 -0.458106 0.163359 0.191766 -0.636909 -0.490125 -0.431024 -0.373447 -0.254855 -0.224046 0.238450 -0.505381 0.211524 0.226598 0.207695 0.212252 0.194199 0.219341 0.226883 0.305570 0.229345 0.192339 0.228978 0.269623 0.268718 0.231538 0.230817 0.217914 0.219456 0.233710 0.240498 0.240146</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.264778 -0.252442 -0.127914 -0.185082 0.116262 0.154871 0.141371 -0.064136 0.012860 -0.011882 0.163359 0.191766 0.013753 0.048217 -0.199486 -0.142631 -0.036941 -0.004590 0.238450 0.208973</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.48992613e-01 5.53668583e-01 -6.59208998e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25675034e+02 -3.08548238e+01 2.00463552e+02 2.24551430e+01 1.41243873e+01 1.52362852e+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">-10.9124 -0.0005 0.0004 0.0006 5.0186 8.3843 17.4130 23.7228 37.6157</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">16.5578 23.6676 37.5913 59.8846 75.8262 98.9770 115.6522 137.2728 150.7498 170.0769 193.6375 203.6679 222.5076 267.9942 282.5045 289.7502 311.2847 341.8737 371.5671 386.9136 413.7257 431.9138 485.3337 498.6647 518.6440 530.1729 554.3437 575.6197 586.0344 594.2814 658.5231 675.1359 709.6127 739.8229 749.3534 760.9593 769.2897 794.6059 845.9093 850.0714 852.1548 881.9354 904.8126 929.0433 959.4524 964.8259 968.4313 1008.5923 1013.6562 1020.6277 1046.6911 1062.0553 1086.9023 1107.7844 1110.0819 1112.3800 1120.3813 1130.9055 1147.7892 1158.6633 1166.2972 1177.5122 1187.0436 1212.3912 1219.9179 1238.9146 1243.0176 1273.7694 1276.9481 1286.0533 1311.6100 1315.8288 1331.3507 1357.0980 1366.2777 1374.8868 1410.4942 1421.9555 1430.7624 1441.0072 1445.2460 1452.8382 1455.9627 1463.5518 1464.4068 1470.9765 1476.9803 1480.8353 1482.1548 1495.9695 1581.0726 1601.0638 1633.9035 1636.1182 2781.2641 2848.6869 2862.0994 2972.3203 2985.9094 3003.1752 3006.4702 3023.2615 3032.2678 3036.9748 3052.0726 3086.9527 3091.0181 3104.3084 3121.1548 3128.6731 3142.5841 3147.3579 3160.7710 3604.9036</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.2779 5.2607 4.4133 3.7549 2.9181 1.0773 3.7356 3.3808 4.1785 3.5810 1.9867 2.0207 1.8242 3.8336 3.8742 3.3865 3.6876 2.8300 2.4196 3.6699 3.5419 3.0044 3.8443 1.2280 3.0970 4.8147 3.6399 3.6007 4.8449 3.5331 4.8067 3.7222 4.0785 2.2218 1.5547 3.3936 3.3941 1.9268 5.4375 1.5052 3.1627 2.2695 3.8459 1.3855 4.5936 2.5901 1.2988 2.4774 2.1871 2.1783 1.9640 1.9721 2.8321 2.3144 1.4917 1.2752 1.8033 2.1935 1.4476 1.6288 1.3300 1.4453 1.6258 1.4452 1.4065 2.4379 1.4626 1.7146 1.3995 1.9849 1.4491 1.4027 1.7865 1.7147 1.5678 1.6764 3.8264 1.1940 1.1696 1.8373 1.4447 1.0504 1.1062 1.0747 1.0538 1.4898 2.3656 1.1610 2.2907 1.1007 6.6688 7.4389 7.1199 8.7785 1.0789 1.0660 1.0621 1.0602 1.0683 1.0298 1.0614 1.0996 1.0727 1.0894 1.0975 1.1001 1.0927 1.1045 1.0846 1.0890 1.0951 1.1047 1.1001 1.0802</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0009 0.0017 0.0037 0.0079 0.0099 0.0062 0.0294 0.0375 0.0559 0.0610 0.0439 0.0494 0.0532 0.1622 0.1822 0.1675 0.2105 0.1949 0.1968 0.3237 0.3572 0.3302 0.5335 0.1799 0.4908 0.7974 0.6590 0.7029 0.9803 0.7352 1.2281 0.9996 1.2100 0.7165 0.5144 1.1578 1.1835 0.7168 2.2924 0.6409 1.3532 1.0400 1.8551 0.7046 2.4914 1.4206 0.7177 1.4848 1.3241 1.3369 1.2677 1.3106 1.9712 1.6734 1.0830 0.9297 1.3337 1.6529 1.1236 1.2883 1.0659 1.1807 1.3497 1.2516 1.2332 2.2047 1.3314 1.6391 1.3446 1.9342 1.4688 1.4309 1.8657 1.8606 1.7243 1.8671 4.4852 1.4224 1.4107 2.2478 1.7779 1.3062 1.3817 1.3563 1.3315 1.8993 3.0405 1.5000 2.9649 1.4513 9.8220 11.2351 11.1989 13.8452 4.9174 5.0968 5.1262 5.5184 5.6119 5.4723 5.6524 5.9216 5.8112 5.9201 6.0232 6.1767 6.1513 6.2710 6.2254 6.2808 6.3723 6.4474 6.4754 8.2708</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.6414 1.8211 0.7829 0.4840 0.2189 0.2201 1.2896 1.7235 2.1825 0.4047 4.9757 5.3455 0.8739 6.3143 12.2971 13.4098 1.9181 1.1851 0.5311 1.4824 2.7389 8.7198 0.1966 88.9710 13.8164 3.3818 3.9768 7.2062 0.3363 4.8145 7.5969 3.6433 3.8444 27.4021 84.7489 5.9954 8.5189 5.6625 6.9240 0.0748 3.1123 6.7406 2.9180 3.1356 15.8350 11.7317 0.0326 21.7915 1.9191 21.6721 7.5055 25.7316 6.9053 10.8265 29.1702 0.6883 34.4689 112.8156 12.2991 50.9280 42.9865 13.7532 13.4099 3.6756 24.2848 6.3701 48.1635 37.8275 16.6173 13.4318 22.6865 33.4281 67.4664 26.4492 29.5854 14.3107 10.7380 24.9000 4.0559 0.4095 27.2168 13.5090 5.5017 7.7660 18.0700 21.4328 21.5178 8.5445 4.8114 23.5608 1.0552 3.8799 13.8313 138.4531 74.4080 44.7291 210.7502 37.3805 9.0161 36.0291 27.6512 34.1817 27.8885 59.9931 43.7948 31.7593 11.8890 27.7392 1.4666 3.5625 36.3483 16.7699 35.8304 43.7925</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 7 7 6 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</array>
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                        y3="-1.935971"
                        z3="2.2609"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.217486"
                        y3="-2.747626"
                        z3="1.431958"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.028972"
                        y3="-3.988711"
                        z3="1.283113"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.767048"
                        y3="-3.673464"
                        z3="-0.293566"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.774477"
                        y3="0.23167"
                        z3="-1.848313"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.866617"
                        y3="-1.072569"
                        z3="-1.404341"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.394736"
                        y3="0.915367"
                        z3="-2.028163"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.004371"
                        y3="-2.933289"
                        z3="-0.37025"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.805772"
                        y3="-4.046058"
                        z3="-1.117223"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.194891"
                        y3="-4.157492"
                        z3="0.636488"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.728749"
                        y3="-0.450581"
                        z3="1.01607"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.374585"
                        y3="0.63089"
                        z3="0.697607"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.967582"
                        y3="-0.447372"
                        z3="1.871487"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.627059"
                        y3="2.713593"
                        z3="-1.867747"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.393013"
                        y3="1.530501"
                        z3="1.285197"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.734219"
                        y3="3.088104"
                        z3="-0.552814"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.330888"
                        y3="2.938723"
                        z3="2.108468"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.28846"
                        y3="3.780759"
                        z3="0.882358"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.627968"
                        y3="2.718274"
                        z3="0.329669"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20N2O2/c1-18-10-9-12-11-5-3-4-6-13(11)17-16(12)14(18)7-8-15(19)20-2/h3-6,14,17H,7-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,17,18,15,16,10,14,8,9,11,7,12,5,19,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,16.3,19.1/rA:40OO1NNCC3C3CCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s6;s7;s3s8;s5;s7;s4s11;s3;s10;s11;s12;s15;s16s17;s1s2s14;s1;s5;s8;s8;s9;s9;s10;s10;s4;s13;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
