<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136392</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0024"
                        y3="-1.5809"
                        z3="1.3694"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.0063"
                        y3="-0.6509"
                        z3="0.2749"/>
                  <atom elementType="C" id="a3" x3="0.0220" y3="0.7757" z3="0.8755"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2654"
                        y3="-0.9374"
                        z3="-0.5862"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2457"
                        y3="-0.9765"
                        z3="-0.5805"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0018"
                        y3="1.9124"
                        z3="-0.1513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6062"
                        y3="-0.8159"
                        z3="0.1521"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5799"
                        y3="-0.9003"
                        z3="0.1747"/>
                  <atom elementType="C" id="a9" x3="0.1184" y3="3.3001" z3="0.4867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.8082"
                        y3="-1.1935"
                        z3="-0.7197"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.7561"
                        y3="-1.2206"
                        z3="-0.7500"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0240"
                        y3="4.4394"
                        z3="-0.5166"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.1446"
                        y3="-1.0442"
                        z3="-0.0091"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.0851"
                        y3="-1.1074"
                        z3="-0.0201"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8270"
                        y3="0.8951"
                        z3="1.5611"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.8981"
                        y3="0.8836"
                        z3="1.5268"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2754"
                        y3="-0.2867"
                        z3="-1.4688"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2028"
                        y3="-1.9671"
                        z3="-0.9646"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.1537"
                        y3="-2.0017"
                        z3="-0.9655"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2816"
                        y3="-0.3223"
                        z3="-1.4597"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8264"
                        y3="1.7928"
                        z3="-0.8621"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9289"
                        y3="1.8706"
                        z3="-0.7281"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5985"
                        y3="-1.4568"
                        z3="1.0416"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7405"
                        y3="0.2142"
                        z3="0.5010"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5769"
                        y3="-1.5997"
                        z3="1.0186"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.7241"
                        y3="0.1054"
                        z3="0.5832"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0341"
                        y3="-2.4807"
                        z3="1.0021"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6752"
                        y3="3.4235"
                        z3="1.2334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.0726"
                        y3="3.3746"
                        z3="1.0216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.8150"
                        y3="-0.5660"
                        z3="-1.6189"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.7003"
                        y3="-2.2312"
                        z3="-1.0569"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.7572"
                        y3="-0.5331"
                        z3="-1.6039"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6494"
                        y3="-2.2356"
                        z3="-1.1501"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.9368"
                        y3="4.4193"
                        z3="-1.0408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.8232"
                        y3="4.3701"
                        z3="-1.2613"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.1147"
                        y3="5.4036"
                        z3="-0.0070"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.1887"
                        y3="-1.6853"
                        z3="0.8770"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.9643"
                        y3="-1.3273"
                        z3="-0.6766"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.3044"
                        y3="-0.0088"
                        z3="0.3078"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.1295"
                        y3="-1.8034"
                        z3="0.8237"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.2378"
                        y3="-0.0931"
                        z3="0.3623"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.9113"
                        y3="-1.3425"
                        z3="-0.6984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
               </bondArray>
               <formula concise="C 13 H 28 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</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/C13H28O/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h14H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/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-13237.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=000136392.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000136392</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 27 3 4 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 28 29 13 30 31 14 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4363 0.9724 1.5481 1.5521 1.5509 1.5319 1.0978 1.097 1.5354 1.0966 1.0988 1.535 1.099 1.0965 1.5318 1.0952 1.0957 1.5321 1.0964 1.0958 1.5301 1.0961 1.095 1.521 1.0966 1.0964 1.5209 1.0965 1.0964 1.5205 1.0963 1.0962 1.0947 1.0946 1.0943 1.0946 1.0944 1.0945 1.0947 1.0947 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 1 1 1 3 3 4 2 2 2 6 6 15 2 2 2 7 7 17 2 2 2 8 8 19 3 3 3 9 9 21 4 4 4 10 10 23 5 5 5 11 11 25 6 6 6 12 12 28 7 7 7 13 13 30 8 8 8 14 14 32 9 9 9 34 34 35 10 10 10 37 37 38 11 11 11 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">27 3 4 5 4 5 5 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">108.1339 107.5174 107.7863 106.3903 113.5888 113.1217 108.0676 115.0548 109.1705 109.6073 109.1294 109.6026 103.66 115.2787 110.1457 108.5315 109.3957 106.8273 106.2252 114.8282 108.7536 110.0861 106.9437 109.6589 106.1661 113.0813 110.1237 109.6165 108.1758 108.5702 107.0798 113.0772 109.7381 109.5417 108.8498 108.4626 106.9805 111.1271 110.1663 110.0955 109.5021 108.4503 107.4086 113.523 109.2967 109.3294 108.6593 108.9605 106.856 113.5346 109.2958 109.332 108.7545 108.8484 106.8591 111.4825 109.8909 109.8514 109.0475 109.2216 107.2458 110.8907 110.857 110.3434 108.2938 108.1744 108.1849 110.8627 110.3516 110.8803 108.1845 108.2878 108.1771 110.986 111.0143 110.2616 108.3113 108.0895 108.072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">27 27 27 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">3 4 5 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">179.1307 56.3141 -59.3987 -179.1699 -56.111 56.7975 -60.0032 63.0557 175.9642 63.6676 -173.2735 -60.365 59.0159 -176.621 -60.7167 -59.997 64.3661 -179.7296 173.6213 -62.0156 53.8887 -57.8271 61.9218 177.849 59.9957 179.7446 -64.3281 -173.3502 -53.6013 62.326 -176.4397 -55.2904 62.2689 60.4795 -178.3712 -60.8119 -52.4047 68.7447 -173.696 -176.4094 -54.6746 62.4929 58.8361 -179.4291 -62.2616 -55.7434 65.9913 -176.8412 -179.3668 59.087 -59.191 59.8849 -61.6613 -179.9393 -54.8177 -176.3639 65.3581 -176.8852 -55.4111 61.2297 60.8701 -177.6558 -61.015 -55.0047 66.4694 -176.8899 -178.5859 -56.9822 59.6633 59.1814 -179.2149 -62.5694 -56.8794 64.7243 -178.6302 178.3231 57.3015 -60.4623 -59.7433 179.235 61.4712 57.177 -63.8447 178.3915 60.239 -60.0893 -179.9209 -61.5907 178.0809 58.2494 -177.6708 62.0008 -57.8307 -60.1139 -179.9539 60.2038 177.9808 58.1408 -61.7014 61.9059 -57.9341 -177.7763 60.1281 -60.3913 179.8702 -178.3592 61.1214 -58.6171 -61.4525 178.0281 58.2896</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 47964 LenC2= 8982 LenP2D= 28603.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 1.25D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 241</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00216 0.00233 0.00262 0.00302 0.00339 0.00343 0.00359 0.00469 0.00488 0.00493 0.00551 0.00606 0.01208 0.03184 0.03361 0.03407 0.03515 0.03526 0.03536 0.03540 0.03555 0.03572 0.04345 0.04689 0.04713 0.04741 0.04803 0.04814 0.04855 0.04858 0.04876 0.04906 0.05533 0.05534 0.05536 0.05589 0.05613 0.05626 0.06479 0.06917 0.08274 0.08298 0.08316 0.08393 0.08414 0.08425 0.08610 0.08766 0.08914 0.12138 0.12180 0.12199 0.12253 0.12256 0.12273 0.12500 0.12652 0.12783 0.15727 0.15893 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16158 0.16456 0.17317 0.21301 0.21705 0.21891 0.21899 0.21902 0.21938 0.22212 0.23003 0.23081 0.27046 0.27742 0.28312 0.28921 0.29206 0.29240 0.29296 0.29533 0.30006 0.30271 0.30292 0.32206 0.33477 0.33813 0.33856 0.33991 0.34023 0.34062 0.34069 0.34070 0.34078 0.34081 0.34102 0.34107 0.34116 0.34141 0.34169 0.34216 0.34266 0.34272 0.34277 0.34283 0.34287 0.34290 0.34292 0.34306 0.34314 0.34363 0.34647 0.36642 0.52141</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.88260655D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00053290 0.00000022</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.82584 1.87574 2.92120 2.94116 2.94124 2.91812 2.09078 2.09082 2.91760 2.09568 2.10307 2.91767 2.10302 2.09567 2.92208 2.09661 2.09655 2.92133 2.09380 2.09532 2.92125 2.09377 2.09525 2.91707 2.09602 2.09599 2.91784 2.09710 2.09703 2.91785 2.09710 2.09702 2.09120 2.09123 2.08920 2.09056 2.08943 2.09097 2.09059 2.09097 2.08942 1.88025 1.79878 1.89876 1.89896 1.97751 1.97769 1.90683 2.01441 1.88327 1.88393 1.91382 1.91405 1.84672 2.01299 1.90618 1.87925 1.91305 1.89960 1.84513 2.01299 1.87915 1.90609 1.89947 1.91334 1.84515 1.95893 1.92389 1.92364 1.89880 1.89890 1.85659 1.96499 1.90311 1.91884 1.91510 1.89942 1.85943 1.96539 1.90283 1.91887 1.91501 1.89923 1.85953 1.97184 1.90414 1.90424 1.91331 1.91349 1.85300 1.96975 1.91008 1.90476 1.91178 1.91055 1.85326 1.96947 1.91018 1.90496 1.91180 1.91052 1.85328 1.93751 1.93766 1.94669 1.87725 1.88098 1.88089 1.93563 1.94765 1.93688 1.88237 1.87716 1.88138 1.93564 1.93677 1.94773 1.87714 1.88236 1.88143 3.14098 1.03743 -1.03835 -3.14095 -0.99395 0.99441 -1.09219 1.05481 3.04317 1.09314 -3.04304 -1.05468 1.05742 -3.06268 -1.06706 -0.93198 1.23110 -3.05647 3.12827 -0.99184 1.00378 -1.05458 1.06965 3.06520 0.93506 3.05930 -1.22834 -3.12530 -1.00106 0.99449 3.14018 -1.02348 1.02070 1.00945 3.12898 -1.11003 -1.01123 1.10831 -3.13071 -2.95822 -0.82848 1.20408 1.16550 -2.98795 -0.95539 -0.84473 1.28501 -2.96561 2.95521 0.82551 -1.20704 0.84195 -1.28775 2.96289 -1.16838 2.98510 0.95255 -3.14021 -1.00741 1.00988 1.00913 -3.14125 -1.12396 -1.00661 1.12619 -3.13971 -3.11876 -0.98506 1.03612 1.04148 -3.10800 -1.08682 -0.98687 1.14682 -3.11518 3.11867 0.98508 -1.03629 -1.04171 3.10788 1.08651 0.98661 -1.14698 3.11483 1.04454 -1.04270 -3.14067 -1.08311 3.11284 1.01487 -3.11075 1.08520 -1.01277 -1.03560 -3.13471 1.04978 3.11484 1.01574 -1.08296 1.08944 -1.00966 -3.10836 1.03640 -1.04888 3.13556 -3.11410 1.08380 -1.01494 -1.08868 3.10922 1.01048</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000052 0.000007 0.002274 0.000533</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">-5.846172e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 27 3 4 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 28 29 13 30 31 14 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4954 0.9926 1.5458 1.5564 1.5564 1.5442 1.1064 1.1064 1.5439 1.109 1.1129 1.544 1.1129 1.109 1.5463 1.1095 1.1094 1.5459 1.108 1.1088 1.5459 1.108 1.1088 1.5436 1.1092 1.1092 1.5441 1.1097 1.1097 1.5441 1.1097 1.1097 1.1066 1.1066 1.1056 1.1063 1.1057 1.1065 1.1063 1.1065 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 1 1 1 3 3 4 2 2 2 6 6 15 2 2 2 7 7 17 2 2 2 8 8 19 3 3 3 9 9 21 4 4 4 10 10 23 5 5 5 11 11 25 6 6 6 12 12 28 7 7 7 13 13 30 8 8 8 14 14 32 9 9 9 34 34 35 10 10 10 37 37 38 11 11 11 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">27 3 4 5 4 5 5 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">107.7305 103.0623 108.7907 108.8025 113.3028 113.3135 109.2535 115.4172 107.9036 107.9412 109.6536 109.6672 105.8093 115.3358 109.2159 107.673 109.6097 108.8392 105.7181 115.3357 107.6672 109.211 108.8316 109.6264 105.7196 112.2383 110.2307 110.2165 108.7933 108.7987 106.3746 112.5855 109.04 109.9412 109.7273 108.8289 106.5375 112.6085 109.0243 109.9433 109.7222 108.8179 106.5433 112.978 109.0993 109.1048 109.6248 109.6351 106.169 112.8585 109.4395 109.135 109.5372 109.4665 106.184 112.8423 109.4453 109.1462 109.5378 109.4648 106.1852 111.011 111.0199 111.537 107.5583 107.7723 107.7672 110.9032 111.5921 110.975 107.8518 107.5535 107.7951 110.9038 110.9686 111.5968 107.5522 107.8514 107.7978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">27 27 27 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">3 4 5 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">179.9648 59.4405 -59.493 -179.9632 -56.949 56.9757 -62.5778 60.4363 174.3611 62.6323 -174.3536 -60.4288 60.586 -175.4785 -61.1382 -53.3987 70.5368 -175.1229 179.2365 -56.828 57.5123 -60.4232 61.2867 175.6231 53.5749 175.2847 -70.3789 -179.0663 -57.3565 56.9799 179.9189 -58.6408 58.4816 57.8371 179.2774 -63.6002 -57.939 63.5013 -179.3764 -169.4935 -47.4683 68.9889 66.7779 -171.1969 -54.7397 -48.3994 73.6258 -169.917 169.3211 47.2982 -69.1582 48.2404 -73.7825 169.7611 -66.9435 171.0336 54.5772 -179.9206 -57.7204 57.862 57.8191 180.0194 -64.3982 -57.6745 64.5258 -179.8919 -178.6918 -56.4399 59.3653 59.6726 -178.0755 -62.2704 -56.5437 65.7081 -178.4867 178.6868 56.4409 -59.3753 -59.6857 178.0684 62.2522 56.5285 -65.7173 178.4665 59.8476 -59.7423 -179.9472 -62.0578 178.3523 58.1475 -178.2326 62.1775 -58.0274 -59.3356 -179.6055 60.1478 178.4674 58.1975 -62.0493 62.4205 -57.8494 -178.0961 59.3814 -60.0966 179.6543 -178.4247 62.0972 -58.1518 -62.3769 178.1451</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0024"
                                 y3="-1.5809"
                                 z3="1.3694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.0063"
                                 y3="-0.6509"
                                 z3="0.2749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.0220" y3="0.7757" z3="0.8755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2654"
                                 y3="-0.9374"
                                 z3="-0.5862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2457"
                                 y3="-0.9765"
                                 z3="-0.5805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0018"
                                 y3="1.9124"
                                 z3="-0.1513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.6062"
                                 y3="-0.8159"
                                 z3="0.1521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5799"
                                 y3="-0.9003"
                                 z3="0.1747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.1184" y3="3.3001" z3="0.4867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.8082"
                                 y3="-1.1935"
                                 z3="-0.7197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.7561"
                                 y3="-1.2206"
                                 z3="-0.7500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0240"
                                 y3="4.4394"
                                 z3="-0.5166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.1446"
                                 y3="-1.0442"
                                 z3="-0.0091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.0851"
                                 y3="-1.1074"
                                 z3="-0.0201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.8270"
                                 y3="0.8951"
                                 z3="1.5611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.8981"
                                 y3="0.8836"
                                 z3="1.5268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2754"
                                 y3="-0.2867"
                                 z3="-1.4688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2028"
                                 y3="-1.9671"
                                 z3="-0.9646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.1537"
                                 y3="-2.0017"
                                 z3="-0.9655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.2816"
                                 y3="-0.3223"
                                 z3="-1.4597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.8264"
                                 y3="1.7928"
                                 z3="-0.8621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.9289"
                                 y3="1.8706"
                                 z3="-0.7281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.5985"
                                 y3="-1.4568"
                                 z3="1.0416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.7405"
                                 y3="0.2142"
                                 z3="0.5010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.5769"
                                 y3="-1.5997"
                                 z3="1.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.7241"
                                 y3="0.1054"
                                 z3="0.5832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.0341"
                                 y3="-2.4807"
                                 z3="1.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6752"
                                 y3="3.4235"
                                 z3="1.2334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.0726"
                                 y3="3.3746"
                                 z3="1.0216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8150"
                                 y3="-0.5660"
                                 z3="-1.6189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.7003"
                                 y3="-2.2312"
                                 z3="-1.0569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.7572"
                                 y3="-0.5331"
                                 z3="-1.6039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6494"
                                 y3="-2.2356"
                                 z3="-1.1501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.9368"
                                 y3="4.4193"
                                 z3="-1.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.8232"
                                 y3="4.3701"
                                 z3="-1.2613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.1147"
                                 y3="5.4036"
                                 z3="-0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.1887"
                                 y3="-1.6853"
                                 z3="0.8770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.9643"
                                 y3="-1.3273"
                                 z3="-0.6766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.3044"
                                 y3="-0.0088"
                                 z3="0.3078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.1295"
                                 y3="-1.8034"
                                 z3="0.8237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.2378"
                                 y3="-0.0931"
                                 z3="0.3623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.9113"
                                 y3="-1.3425"
                                 z3="-0.6984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 28 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H28O/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h14H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.436261 0.000000 2.407924 1.548131 0.000000 2.415291 1.552066 2.593969 0.000000 2.392731 1.550880 2.586036 2.511411 0.000000 3.809946 2.598503 1.531931 3.149015 3.174467 0.000000 2.974360 2.608023 3.156570 1.535446 3.924236 3.786468 0.000000 2.925542 2.600129 3.137347 3.920035 1.534999 3.829381 5.186836 0.000000 4.961644 3.958637 2.555984 4.585022 4.549619 1.531780 4.947409 4.878492 0.000000 4.358730 3.967126 4.592695 2.559149 5.060471 4.948312 1.532130 6.457069 6.088188 0.000000 4.329895 3.940892 4.535523 5.032146 2.527929 4.926347 6.438667 1.530068 5.932876 7.564409 0.000000 6.308859 5.151557 3.919266 5.529681 5.552351 2.553364 5.914667 5.960110 1.521028 6.815906 6.783704 0.000000 5.350750 5.161150 5.548721 3.923346 6.416153 5.936930 2.553739 7.728026 6.842363 1.520923 8.933225 7.552606 0.000000 5.295051 5.120329 5.475687 6.377948 3.882290 5.914080 7.698748 2.521282 6.659656 8.921190 1.520463 7.525173 10.229901 0.000000 2.616733 2.172090 1.097773 2.856772 3.519293 2.157342 2.842245 4.092986 2.798596 4.295562 5.551772 4.195605 4.986791 6.439187 0.000000 2.628580 2.177127 1.096989 3.530091 2.832227 2.162823 4.130160 2.799808 2.743941 5.613410 4.216591 4.193238 6.526073 4.887530 1.725479 0.000000 3.369104 2.187178 2.882305 1.096583 2.760588 2.864103 2.162960 4.235674 4.316456 2.792582 5.167672 4.993110 4.204193 6.574819 3.282988 3.881665 0.000000 2.652860 2.168030 3.522649 1.098812 2.669077 4.142830 2.131153 4.092052 5.620964 2.728835 5.019363 6.538271 4.159629 6.416296 3.835697 4.329820 1.755914 0.000000 2.639204 2.169989 3.519087 2.669953 1.098965 4.160526 4.097804 2.132413 5.593730 5.033295 2.725627 6.554808 6.442056 4.141191 4.324157 3.821236 3.015802 2.356754 0.000000 3.352094 2.185292 2.871473 2.761985 1.096476 2.888543 4.237514 2.165856 4.273557 5.216575 2.726494 5.014457 6.627324 4.141913 3.879883 3.243524 2.557264 3.020386 1.755271 0.000000 4.128965 2.820962 2.168134 3.450470 2.814984 1.095220 4.429070 3.376759 2.143007 5.515232 4.204318 2.787061 6.665510 5.220790 3.067816 2.557074 3.018272 4.273758 3.809993 2.244545 0.000000 4.143762 2.866210 2.162071 2.831648 3.585617 1.095741 3.287152 4.561207 2.148499 4.204658 5.612951 2.747996 5.175437 6.748181 2.490466 3.065399 2.307085 3.854724 4.403213 3.198493 1.762126 0.000000 2.619654 2.820781 3.446544 2.167179 4.199973 4.419964 1.096368 5.279871 5.506138 2.152877 6.606554 6.638574 2.785109 7.764470 2.989904 4.235458 3.069501 2.496642 4.290032 4.753816 5.090571 4.122013 0.000000 3.387284 2.876694 2.843754 2.164280 4.298511 3.290834 1.095844 5.445662 4.206696 2.147489 6.769746 5.150756 2.761063 7.953502 2.291052 3.839241 2.505500 3.044762 4.714407 4.506602 4.131924 2.745222 1.762003 0.000000 2.603114 2.850655 3.491492 4.216313 2.172002 4.509396 5.313162 1.096055 5.507738 6.629946 2.159207 6.733860 7.809373 2.759044 4.254982 3.040299 4.769837 4.284180 2.474622 3.074333 4.255624 5.233027 5.177424 5.642064 0.000000 3.300836 2.849934 2.799301 4.286145 2.170339 3.348978 5.426485 1.095034 4.123723 6.786430 2.144929 5.223376 7.974261 2.721980 3.766992 2.197783 4.512255 4.702285 3.050328 2.537159 2.921896 4.263783 5.566028 5.466301 1.765958 0.000000 0.972396 1.969203 3.259343 2.533885 2.530836 4.542130 3.179584 3.164688 5.805734 4.343421 4.361573 7.085027 5.404005 5.397875 3.512435 3.530272 3.529845 2.344686 2.347714 3.528486 4.741150 4.767397 2.761536 3.852037 2.755677 3.804084 0.000000 5.051255 4.238736 2.761345 4.762009 5.132260 2.158506 4.782309 5.514687 1.096626 5.911597 6.718479 2.140895 6.440472 7.435144 2.554063 3.002074 4.629007 5.845351 6.132930 5.011274 3.050427 2.514626 5.249114 3.886062 5.987890 4.794558 5.943407 0.000000 5.082674 4.233939 2.807025 5.161842 4.639909 2.158781 5.643571 4.611286 1.096433 6.908102 5.608529 2.144626 7.696864 6.105212 3.169773 2.547697 5.012017 6.136464 5.732342 4.457309 2.472050 3.054418 6.067932 4.979848 5.196786 3.688809 5.959002 1.761265 0.000000 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5.862457 5.836687 7.254174 2.498191 3.061798 9.275887 9.341019 6.364175 7.693135 7.665495 1.774268 1.772838 0.000000 5.165626 5.292058 5.721975 6.605492 4.211822 6.407113 7.827340 2.781591 7.160335 9.090464 2.168505 8.175273 10.335718 1.094708 6.580695 5.061528 6.969841 6.582009 4.364349 4.713163 5.855873 7.253314 7.738837 8.130913 2.568121 3.080147 5.210885 7.821949 6.580979 9.354225 9.037977 3.064329 2.504671 8.888102 7.810477 8.819248 10.319014 11.204908 10.599670 0.000000 5.539630 5.274407 5.312510 6.626017 4.195966 5.630410 7.880036 2.784097 6.143089 9.176694 2.168848 6.964175 10.432486 1.094692 6.260628 4.598152 6.768470 6.837680 4.699540 4.361621 4.951386 6.563024 7.983027 7.985421 3.127453 2.531183 5.822620 6.934613 5.459717 9.279115 9.299206 2.500344 3.066052 7.775354 6.484206 7.523048 10.559920 11.317668 10.542678 1.774752 0.000000 6.269328 6.036855 6.453510 7.189000 4.681419 6.768743 8.576040 3.472185 7.517705 9.720665 2.159261 8.253709 11.081383 1.094518 7.450965 5.919393 7.304580 7.146426 4.810472 4.801511 5.976045 7.557330 8.686620 8.872177 3.759317 3.727889 6.287685 8.356350 6.972980 9.800571 9.659253 2.472894 2.473429 8.956118 7.670686 8.921237 11.216479 11.875630 11.339450 1.772125 1.771916 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6276710 0.3264443 0.2346487</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.88012 -9.87964 -9.87921 -9.87776 -9.87540 -9.87435 -9.87350 -9.87156 -9.87041 -0.93398 -0.73656 -0.71649 -0.71496 -0.68681 -0.64890 -0.64707 -0.59899 -0.57126 -0.55226 -0.52206 -0.51577 -0.50666 -0.49162 -0.43004 -0.42578 -0.41835 -0.41289 -0.39612 -0.39141 -0.37336 -0.36912 -0.36656 -0.35847 -0.34724 -0.34148 -0.33571 -0.32540 -0.32385 -0.29764 -0.29732 -0.29611 -0.29326 -0.28744 -0.28372 -0.28125 -0.27953 -0.27629 -0.27145 -0.26910 -0.25901 -0.24790 -0.20381</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="139">0.05145 0.08135 0.09298 0.09493 0.09859 0.10535 0.10686 0.12011 0.12093 0.12586 0.12910 0.14708 0.15040 0.15653 0.15786 0.15985 0.16110 0.16723 0.17756 0.17880 0.18634 0.18723 0.18782 0.18841 0.19053 0.19295 0.19802 0.20267 0.20828 0.21436 0.21616 0.22384 0.23028 0.23234 0.23558 0.24271 0.24609 0.25482 0.26641 0.26722 0.27179 0.27643 0.28119 0.28329 0.28458 0.30325 0.30856 0.31956 0.32352 0.32605 0.33492 0.33987 0.34097 0.34888 0.36494 0.36957 0.37484 0.38567 0.41101 0.41955 0.42951 0.43238 0.44289 0.45345 0.47764 0.49354 0.49494 0.50562 0.50839 0.51162 0.51577 0.53588 0.54410 0.59082 0.60359 0.61457 0.63446 0.69675 0.71253 0.74301 0.78081 0.80314 0.85249 0.86589 0.88145 0.89244 0.89998 0.95312 0.95821 0.96341 0.97798 0.98243 1.00539 1.01400 1.02217 1.03213 1.04364 1.04829 1.06066 1.09471 1.09612 1.10050 1.11239 1.12280 1.13122 1.14031 1.15111 1.15669 1.16199 1.18172 1.18664 1.20243 1.22686 1.22842 1.23558 1.24068 1.26945 1.27937 1.33959 1.34524 1.37042 1.45395 1.48459 1.57251 1.80953 22.47820 22.53834 22.55922 22.59118 22.63405 22.63591 22.64811 22.68043 22.68658 22.69002 22.70495 22.70670 22.72048 41.58941</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="196">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-18.74267 -9.94408 -9.88159 -9.88137 -9.88115 -9.88012 -9.87964 -9.87921 -9.87776 -9.87540 -9.87435 -9.87350 -9.87156 -9.87041 -0.93398 -0.73656 -0.71649 -0.71496 -0.68681 -0.64890 -0.64707 -0.59899 -0.57126 -0.55226 -0.52206 -0.51577 -0.50666 -0.49162 -0.43004 -0.42578 -0.41835 -0.41289 -0.39612 -0.39141 -0.37336 -0.36912 -0.36656 -0.35847 -0.34724 -0.34148 -0.33571 -0.32540 -0.32385 -0.29764 -0.29732 -0.29611 -0.29326 -0.28744 -0.28372 -0.28125 -0.27953 -0.27629 -0.27145 -0.26910 -0.25901 -0.24790 -0.20381 0.05145 0.08135 0.09298 0.09493 0.09859 0.10535 0.10686 0.12011 0.12093 0.12586 0.12910 0.14708 0.15040 0.15653 0.15786 0.15985 0.16110 0.16723 0.17756 0.17880 0.18634 0.18723 0.18782 0.18841 0.19053 0.19295 0.19802 0.20267 0.20828 0.21436 0.21616 0.22384 0.23028 0.23234 0.23558 0.24271 0.24609 0.25482 0.26641 0.26722 0.27179 0.27643 0.28119 0.28329 0.28458 0.30325 0.30856 0.31956 0.32352 0.32605 0.33492 0.33987 0.34097 0.34888 0.36494 0.36957 0.37484 0.38567 0.41101 0.41955 0.42951 0.43238 0.44289 0.45345 0.47764 0.49354 0.49494 0.50562 0.50839 0.51162 0.51577 0.53588 0.54410 0.59082 0.60359 0.61457 0.63446 0.69675 0.71253 0.74301 0.78081 0.80314 0.85249 0.86589 0.88145 0.89244 0.89998 0.95312 0.95821 0.96341 0.97798 0.98243 1.00539 1.01400 1.02217 1.03213 1.04364 1.04829 1.06066 1.09471 1.09612 1.10050 1.11239 1.12280 1.13122 1.14031 1.15111 1.15669 1.16199 1.18172 1.18664 1.20243 1.22686 1.22842 1.23558 1.24068 1.26945 1.27937 1.33959 1.34524 1.37042 1.45395 1.48459 1.57251 1.80953 22.47820 22.53834 22.55922 22.59118 22.63405 22.63591 22.64811 22.68043 22.68658 22.69002 22.70495 22.70670 22.72048 41.58941</array>
                     <matrix cols="196"
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                             rows="196">1.13227 0.85948 0.93849 0.92470 1.35618 0.97876 1.13464 0.53738 0.19637 0.38467 1.17447 0.81387 0.73899 0.50604 0.89671 0.82567 0.78374 -0.07527 -0.02780 -0.02829 1.17424 0.81413 0.72050 0.66985 0.93946 0.85472 0.89060 0.23902 0.06891 0.17175 1.17428 0.81409 0.72298 0.63866 0.86929 0.91104 0.89345 0.04808 0.25397 0.18887 1.17428 0.81408 0.72317 0.63774 0.87040 0.90935 0.89293 0.04813 0.26364 0.18753 1.17425 0.81423 0.72523 0.60162 0.92439 0.86707 0.88672 0.20730 0.03859 0.14123 1.17425 0.81419 0.72344 0.60386 0.85870 0.92257 0.89562 0.03839 0.20809 0.13384 1.17425 0.81419 0.72388 0.60245 0.85962 0.92491 0.89233 0.03936 0.21395 0.12701 1.17426 0.81425 0.72496 0.59754 0.92466 0.86162 0.88859 0.20417 0.04572 0.12859 1.17426 0.81425 0.72517 0.59301 0.86425 0.91788 0.89151 0.03784 0.19074 0.15013 1.17426 0.81425 0.72523 0.59215 0.86581 0.91918 0.88948 0.03820 0.19517 0.14489 1.17422 0.81433 0.72635 0.67094 0.92309 0.89866 0.90157 0.23107 0.17767 0.18517 1.17422 0.81433 0.72660 0.67048 0.88760 0.92321 0.91234 0.15737 0.23199 0.20423 1.17422 0.81432 0.72663 0.66970 0.88920 0.92267 0.91090 0.16045 0.23275 0.20439 0.51704 0.25633 0.51719 0.26148 0.51908 0.26650 0.51912 0.28956 0.51927 0.28532 0.51927 0.27199 0.52094 0.27176 0.52052 0.27524 0.51642 0.26732 0.52048 0.27715 0.51656 0.26488 0.52085 0.27454 0.50005 0.17662 0.51924 0.27982 0.51934 0.27909 0.51988 0.28460 0.51982 0.28502 0.51996 0.28337 0.51987 0.28307 0.51552 0.27283 0.51565 0.27316 0.51591 0.26437 0.51549 0.27101 0.51606 0.26718 0.51552 0.27249 0.51558 0.27066 0.51561 0.27249 0.51641 0.26709</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0558 -0.2849 -1.5743</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6008</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.0339 -86.6686 -96.4589</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2330 -0.0332 2.1071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9801 5.3852 -4.4051 0.2330 -0.0332 2.1071</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.0610 -32.2725 0.0472 -0.0907 -0.0931 -1.0973 0.1737 2.1762 8.1056 0.0644</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4442.3728 -2082.6208 -414.7382 4.7601 2.3536 2.2864 7.3587 -1.6987 4.1227 -1060.6962 -780.0281 -426.3044 0.6854 -0.3865 0.6168</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="-0.0079"
                                 y3="-1.599838"
                                 z3="1.393727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.005422"
                                 y3="-0.684302"
                                 z3="0.211394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.009992"
                                 y3="0.72014"
                                 z3="0.857075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.281142"
                                 y3="-0.957858"
                                 z3="-0.637174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.256924"
                                 y3="-0.980298"
                                 z3="-0.649632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.01485"
                                 y3="1.904911"
                                 z3="-0.133302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.622038"
                                 y3="-0.724891"
                                 z3="0.091818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.608775"
                                 y3="-0.77507"
                                 z3="0.067453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.028326"
                                 y3="3.271812"
                                 z3="0.589499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.833137"
                                 y3="-1.256291"
                                 z3="-0.708596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.801852"
                                 y3="-1.331336"
                                 z3="-0.74299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.031375"
                                 y3="4.468854"
                                 z3="-0.38514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.180446"
                                 y3="-0.997787"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.159953"
                                 y3="-1.100133"
                                 z3="-0.045689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.868676"
                                 y3="0.797073"
                                 z3="1.525004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.89625"
                                 y3="0.782385"
                                 z3="1.516488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.246122"
                                 y3="-0.341039"
                                 z3="-1.55813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.237948"
                                 y3="-2.015481"
                                 z3="-0.98084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.190172"
                                 y3="-2.036089"
                                 z3="-0.995067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.225079"
                                 y3="-0.360817"
                                 z3="-1.568906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.899803"
                                 y3="1.844252"
                                 z3="-0.799729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.876601"
                                 y3="1.857604"
                                 z3="-0.792052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.584387"
                                 y3="-1.216935"
                                 z3="1.083844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.765995"
                                 y3="0.357967"
                                 z3="0.281875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.569427"
                                 y3="-1.266234"
                                 z3="1.059831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.776805"
                                 y3="0.304546"
                                 z3="0.255976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.018297"
                                 y3="-2.532393"
                                 z3="1.053903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.854513"
                                 y3="3.337733"
                                 z3="1.257708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.919013"
                                 y3="3.325326"
                                 z3="1.248307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.846346"
                                 y3="-0.786434"
                                 z3="-1.713874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.70745"
                                 y3="-2.345757"
                                 z3="-0.878014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.816292"
                                 y3="-0.862052"
                                 z3="-1.748517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.652669"
                                 y3="-2.418058"
                                 z3="-0.910931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.865543"
                                 y3="4.455165"
                                 z3="-1.033173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.9199"
                                 y3="4.44181"
                                 z3="-1.044252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.041998"
                                 y3="5.432831"
                                 z3="0.156049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.202077"
                                 y3="-1.480554"
                                 z3="0.995095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.030826"
                                 y3="-1.391972"
                                 z3="-0.58657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.347097"
                                 y3="0.085617"
                                 z3="0.150924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.180273"
                                 y3="-1.583685"
                                 z3="0.94912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.349338"
                                 y3="-0.020325"
                                 z3="0.104225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.997399"
                                 y3="-1.510897"
                                 z3="-0.639383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 28 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H28O/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h14H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.495368 0.000000 2.381305 1.545833 0.000000 2.481500 1.556394 2.591425 0.000000 2.481718 1.556437 2.591620 2.538196 0.000000 3.823036 2.612135 1.544200 3.182598 3.183359 0.000000 3.048642 2.619661 3.098599 1.543925 3.957439 3.730914 0.000000 3.047332 2.619730 3.100456 3.957444 1.543966 3.735110 5.231110 0.000000 4.937719 3.974285 2.565729 4.594512 4.596230 1.546299 4.821385 4.827888 0.000000 4.378382 3.978059 4.596439 2.570378 5.097879 5.013100 1.545901 6.506309 6.090950 0.000000 4.376285 3.978045 4.598583 5.097795 2.570721 5.018606 6.506232 1.545860 6.099508 7.635436 0.000000 6.324154 5.187699 3.949229 5.588866 5.591527 2.576334 5.851758 5.860594 1.543645 6.914938 6.927247 0.000000 5.390762 5.188820 5.534129 3.951213 6.470084 5.952689 2.574561 7.792696 6.760795 1.544052 9.019140 7.562773 0.000000 5.387795 5.188459 5.536287 6.469761 3.951296 5.959031 7.792246 2.574292 6.771334 9.018841 1.544060 7.578334 10.341006 0.000000 2.550167 2.159919 1.106392 2.815124 3.522252 2.181262 2.728493 4.085187 2.793585 4.241851 5.611395 4.235648 4.913113 6.512360 0.000000 2.550989 2.160429 1.106414 3.522462 2.815885 2.181453 4.084105 2.730954 2.794610 5.610196 4.244476 4.237245 6.511155 4.915631 1.765008 0.000000 3.439656 2.188237 2.921839 1.108987 2.738478 2.943549 2.182388 4.206083 4.391950 2.872637 5.208377 5.113020 4.282268 6.625821 3.308093 3.912176 0.000000 2.706353 2.170848 3.524047 1.112897 2.721340 4.202059 2.175299 4.175502 5.659053 2.717626 5.091583 6.634202 4.188189 6.530353 3.784980 4.315032 1.771182 0.000000 2.707771 2.170787 3.524209 2.719938 1.112868 4.201845 4.175344 2.175213 5.659907 5.091540 2.716817 6.635442 6.530918 4.187660 4.314674 3.786567 3.020887 2.428249 0.000000 3.439855 2.188205 2.920666 2.739658 1.108979 2.942641 4.206051 2.182633 4.391688 5.208413 2.874683 5.113898 6.625540 4.283691 3.911112 3.306765 2.471304 3.024936 1.771170 0.000000 4.182933 2.869736 2.190980 3.554541 2.850990 1.109481 4.449575 3.245525 2.174249 5.658833 4.302263 2.795458 6.759149 5.233245 3.102980 2.548026 3.155260 4.415916 3.896089 2.357915 0.000000 4.181647 2.868299 2.190774 2.848590 3.553294 1.109447 3.239916 4.451692 2.174295 4.294696 5.662126 2.794392 5.225284 6.763523 2.548242 3.102975 2.357425 3.894483 4.412891 3.153086 1.776471 0.000000 2.623151 2.774153 3.245687 2.174275 4.220972 4.240684 1.107989 5.310105 5.217230 2.184896 6.643377 6.428710 2.821770 7.827150 2.682259 4.037238 3.088394 2.591041 4.386362 4.720386 5.005826 3.986014 0.000000 3.560379 2.951619 2.857993 2.186512 4.340799 3.209129 1.108795 5.497081 4.048871 2.173858 6.858623 5.016929 2.783366 8.065606 2.310412 3.887986 2.486814 3.092351 4.797222 4.457658 4.100852 2.640462 1.776641 0.000000 2.620190 2.772786 3.246152 4.219219 2.174094 4.243300 5.308617 1.107973 5.222286 6.642308 2.184782 6.435906 7.826618 2.821452 4.036604 2.684194 4.718911 4.384269 2.591838 3.088253 3.990079 5.006290 5.154105 5.631161 0.000000 3.560301 2.953066 2.861695 4.342617 2.186547 3.215759 5.498564 1.108759 4.058330 6.859880 2.173652 5.028904 8.067185 2.782718 3.891343 2.313808 4.460012 4.799009 3.092101 2.486112 2.647328 4.105816 5.634062 5.543118 1.776666 0.000000 0.992597 2.031116 3.258606 2.633189 2.633860 4.593498 3.312422 3.311008 5.822941 4.391793 4.389180 7.147781 5.487588 5.484044 3.468491 3.469602 3.623853 2.427948 2.430019 3.625032 4.840856 4.839040 2.883773 4.062026 2.880887 4.061713 0.000000 5.011472 4.241755 2.785618 4.714307 5.171218 2.177999 4.581305 5.506924 1.109168 5.817526 6.890917 2.182472 6.252391 7.587312 2.554721 3.108366 4.649265 5.815068 6.175248 5.098404 3.088877 2.528396 4.875211 3.672195 5.740996 4.836338 5.932889 0.000000 5.013737 4.243452 2.786822 5.171207 4.717494 2.178058 5.502796 4.589440 1.109151 6.885029 5.827566 2.182592 7.579651 6.264558 3.108771 2.557145 5.099621 6.176229 5.818163 4.649518 2.527529 3.088932 5.738727 4.828923 4.882808 3.682557 5.935421 1.773594 0.000000 5.005245 4.297649 4.873489 2.787282 5.216662 4.964915 2.182485 6.696405 6.065309 1.109740 7.728808 6.664857 2.182125 9.164861 4.675933 5.948836 2.642688 2.975170 5.238782 5.091319 5.502918 4.081676 3.099210 2.541619 7.006125 6.995476 5.036162 5.898315 6.956274 0.000000 4.404983 4.201458 5.121487 2.805573 5.153799 5.698973 2.178509 6.576904 6.904107 1.109701 7.578714 7.788495 2.181182 8.993063 4.869344 6.059123 3.246473 2.493611 4.908797 5.361638 6.228088 5.068465 2.526737 3.088982 6.657312 7.096169 4.168572 6.708399 7.621456 1.774666 0.000000 5.004245 4.298644 4.876512 5.218055 2.787812 4.971516 6.697592 2.182524 6.074853 7.729853 1.109739 6.678544 9.166070 2.182139 5.951265 4.678790 5.092714 5.240712 2.973643 2.645350 4.090255 5.507685 7.008344 6.995530 3.099170 2.541550 5.034647 6.963620 5.908411 7.663089 7.717891 0.000000 4.402352 4.200852 5.122815 5.152633 2.806248 5.703201 6.576038 2.178614 6.910989 7.578123 1.109696 7.798704 8.992819 2.181163 6.059159 4.871657 5.360134 4.907657 2.493366 3.249364 5.075226 6.229743 6.657529 7.094248 2.526661 3.088913 4.165289 7.625406 6.717265 7.716356 7.360548 1.774676 0.000000 6.579396 5.357506 4.276682 5.443377 5.847754 2.844056 5.584251 6.374764 2.198270 6.444586 7.439918 1.106615 7.029965 8.254881 4.463845 4.805621 4.839834 6.481565 6.809096 5.277442 3.160350 2.608752 6.293560 4.704051 6.993861 5.670647 7.341640 2.548904 3.109072 6.068188 7.372452 7.120681 8.226201 0.000000 6.580735 5.358161 4.277126 5.845230 5.446886 2.843379 6.366379 5.595000 2.198396 7.427812 6.459538 1.106632 8.239769 7.048994 4.804601 4.466469 5.275545 6.808593 6.483721 4.840829 2.609120 3.157395 6.987862 5.658817 6.303164 4.717589 7.343159 3.109107 2.549974 7.106338 8.216512 6.084081 7.385364 1.785527 0.000000 7.140922 6.117567 4.764653 6.574253 6.576731 3.539870 6.709602 6.718201 2.204103 7.778730 7.790939 1.105554 8.285599 8.301432 4.918701 4.920080 6.159159 7.642521 7.643830 6.159668 3.811462 3.811164 7.209583 5.801285 7.216799 5.812784 8.015896 2.531171 2.530565 7.569353 8.696786 7.582758 8.707000 1.787096 1.787052 0.000000 5.210816 5.315395 5.659308 4.279164 6.683867 6.320679 2.836113 7.897318 7.078602 2.197010 9.171365 8.042980 1.106279 10.421114 4.924099 6.525514 4.844278 4.461478 6.717902 7.009725 7.176954 5.748646 2.632427 3.134220 7.774728 8.209473 5.289745 6.495087 7.786420 3.107784 2.547749 9.446741 9.105953 7.625756 8.758535 8.717753 0.000000 6.343533 6.119071 6.560229 4.769749 7.299640 6.901093 3.539073 8.686254 7.736106 2.205251 9.834109 8.434461 1.105680 11.207642 5.991532 7.558774 4.994174 4.849318 7.261168 7.394351 7.651941 6.096556 3.833910 3.804682 8.757328 9.009019 6.335788 7.250219 8.597670 2.531687 2.528383 9.929585 9.743107 7.814641 9.085982 9.165621 1.787830 0.000000 5.735184 5.397214 5.440558 4.271057 6.737221 5.669311 2.843653 8.002727 6.264133 2.198082 9.301081 6.959030 1.106495 10.575573 4.738198 6.428813 4.463283 4.751905 6.967841 6.808129 6.558986 4.900457 3.193673 2.598732 8.082386 8.127531 6.005452 5.655487 7.138914 2.547586 3.107851 9.406043 9.401687 6.370193 7.725291 7.591777 1.785090 1.787359 0.000000 5.207214 5.314561 5.661086 6.682655 4.279340 6.326416 7.896110 2.836159 7.088564 9.170429 2.197034 8.057582 10.420590 1.106292 6.526058 4.926768 7.009210 6.716007 4.461551 4.845556 5.756009 7.180520 7.774483 8.207216 2.632404 3.134090 5.285466 7.793216 6.507399 9.444946 9.105536 3.107804 2.547457 8.772063 7.644011 8.732830 10.382964 11.317412 10.688742 0.000000 5.732162 5.396833 5.442766 6.737352 4.270562 5.676242 8.002463 2.842830 6.275893 9.300868 2.198007 6.976599 10.575569 1.106492 6.430432 4.740129 6.809286 6.967809 4.750833 4.463722 4.908375 6.564469 8.083039 8.126088 3.192707 2.597402 6.001990 7.148066 5.668341 9.404947 9.402012 2.547820 3.107788 7.742638 6.391368 7.609695 10.689166 11.483325 10.697062 1.785084 0.000000 6.340746 6.118900 6.562466 7.299522 4.770088 6.907587 8.686032 3.538902 7.746889 9.834076 2.205312 8.450768 11.207865 1.105674 7.560045 5.994050 7.394678 7.260953 4.848894 4.996171 6.104769 7.656499 8.758023 9.007688 3.833820 3.803909 6.332398 8.605629 7.262398 9.928680 9.743614 2.531483 2.528722 9.102139 7.834516 9.182312 11.318157 12.028928 11.483511 1.787830 1.787383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6248565 0.3201515 0.2313074</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= 190 190 190 190 190 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 47964 LenC2= 8971 LenP2D= 28480.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 1.51D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 190 190 191 191 191 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-586.104042729720</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.251714089890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147671360171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.576392708332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324678618442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.578878032366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002485324034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583395567440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004517535074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583432448789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036881350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583437054683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004605894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583790927923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353873239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583791302902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583791293324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583791324424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583791324666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583791324740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.583791324737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-586.583791325</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.840812904562e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.293415832139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.157386952540e+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=190329293.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136234 IEndB=      136234 NGot=   939524096 MDV=   753017392</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017392 LenY=   752978535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.19722940e-02 -1.12085991e-01 -6.19378326e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002082122 0.002172423 0.036109963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001677104 0.006437049 -0.023333206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722970 -0.005036596 0.002332807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005224128 0.004321192 0.003756210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002497643 0.005971761 0.004306463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400495 -0.000570173 0.001931885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000424875 0.002079073 -0.001562187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003109955 0.001277415 -0.008594664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000895317 -0.003438063 0.002999418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004527075 0.000484499 -0.001563932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805912 0.000971115 0.004540573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000304727 0.002042323 -0.001265819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002379852 -0.000254934 0.000757070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005782981 -0.001430258 -0.002194428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006913583 -0.001669825 0.002388898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007349001 -0.002020015 0.001782671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000402182 0.004285009 -0.006127999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004011465 -0.007668469 -0.004017345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004059233 -0.007238487 -0.003824923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000638208 0.004491785 -0.006111483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005747387 -0.001376677 -0.006712008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006556677 -0.000334678 -0.005549023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001606030 -0.002847096 0.006875077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001413427 0.007410308 0.003900505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001218035 -0.002929287 0.006131381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001188458 0.006970305 0.004227842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000397746 -0.016000343 -0.004518381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004857950 -0.000224183 0.006887984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006288033 -0.000434011 0.005365310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998272 0.003615868 -0.007928420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001908022 -0.007589472 -0.003974786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001405920 0.004063360 -0.007221034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001902346 -0.007073943 -0.004284193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006012435 0.000751649 -0.004495791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004813228 0.000577849 -0.006045127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000439733 0.007407225 0.001460899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001425374 -0.003557901 0.006543185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007003696 -0.001464398 -0.002902611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073808 0.006620873 0.003066928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125772 -0.003901292 0.006132369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595683 0.006309800 0.003319868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007734114 -0.001200782 -0.002589947</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036109963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005851635</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">-586.593108139708</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593131670763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023531055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593131675725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593131696146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593131697588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593131697708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593131697718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-586.593131698</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.832806578417e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.276395787042e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.149403578599e+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=190329293.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136234 IEndB=      136234 NGot=   939524096 MDV=   753017392</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017392 LenY=   752978535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.832806578417D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1868.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T19:20:18.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.442933 0.391859 -0.543172 -0.514701 -0.521253 -0.380622 -0.372942 -0.371936 -0.364344 -0.359036 -0.358614 -0.703066 -0.702385 -0.705243 0.226626 0.221323 0.214419 0.191314 0.195403 0.208741 0.207294 0.204247 0.216255 0.202374 0.218567 0.204606 0.323321 0.200937 0.201563 0.195519 0.195160 0.196672 0.197065 0.211648 0.211187 0.219723 0.213502 0.216757 0.211994 0.213765 0.211905 0.216500</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13238 0.85939 0.94480 0.93768 1.35010 0.97362 1.10352 0.54667 0.21340 0.39745 1.17455 0.81384 0.73922 0.52852 0.89067 0.81610 0.76905 -0.03808 0.00185 -0.03682 1.17426 0.81414 0.71990 0.68019 0.93692 0.85120 0.88477 0.21842 0.05397 0.17276 1.17431 0.81412 0.72177 0.64520 0.86462 0.90445 0.88739 0.04703 0.24293 0.18008 1.17431 0.81412 0.72177 0.64521 0.86479 0.90447 0.88722 0.04694 0.24292 0.17986 1.17430 0.81425 0.72347 0.61810 0.91568 0.86033 0.87973 0.21083 0.04191 0.14349 1.17429 0.81421 0.72232 0.61937 0.85259 0.90956 0.89662 0.03862 0.18491 0.14953 1.17429 0.81421 0.72232 0.61933 0.85276 0.90927 0.89676 0.03924 0.18450 0.14933 1.17431 0.81427 0.72354 0.61404 0.91809 0.85207 0.87954 0.20025 0.04356 0.13119 1.17431 0.81426 0.72337 0.61466 0.85486 0.90566 0.88773 0.04485 0.18502 0.15388 1.17431 0.81426 0.72338 0.61461 0.85505 0.90541 0.88778 0.04491 0.18484 0.15422 1.17426 0.81436 0.72451 0.68568 0.91553 0.88910 0.89450 0.23319 0.17808 0.19203 1.17426 0.81436 0.72488 0.68474 0.87966 0.91435 0.90499 0.16223 0.23024 0.20938 1.17426 0.81436 0.72488 0.68471 0.87901 0.91465 0.90533 0.16110 0.23075 0.20998 0.51393 0.26057 0.51392 0.26047 0.51357 0.28011 0.51291 0.30057 0.51292 0.30068 0.51359 0.27997 0.51519 0.28404 0.51521 0.28406 0.51092 0.27060 0.51509 0.28777 0.51091 0.27058 0.51510 0.28782 0.49155 0.19045 0.51402 0.28840 0.51403 0.28835 0.51440 0.29336 0.51434 0.29349 0.51441 0.29331 0.51434 0.29347 0.51096 0.27949 0.51095 0.27950 0.51143 0.27134 0.51090 0.27650 0.51149 0.27409 0.51091 0.27927 0.51089 0.27650 0.51091 0.27928 0.51150 0.27409</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.459005 0.341110 -0.506526 -0.481893 -0.481607 -0.382082 -0.362016 -0.362011 -0.350854 -0.358594 -0.358785 -0.701249 -0.699084 -0.699024 0.225507 0.225614 0.206317 0.186523 0.186402 0.206446 0.200772 0.200727 0.218481 0.197135 0.218509 0.197075 0.318006 0.197583 0.197626 0.192236 0.192176 0.192288 0.192192 0.209549 0.209547 0.217229 0.212606 0.214414 0.209823 0.212606 0.209817 0.214412</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">-4.92667542e-03 -1.33502686e-01 -6.32474098e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0125 -0.3393 -1.6076</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.7851 -87.3756 -96.2971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0648 -0.0019 1.7750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6325 4.7770 -4.1445 0.0648 -0.0019 1.7750</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.3339 -31.6655 1.5100 -0.1053 -0.9949 0.8028 0.1350 2.0206 7.8848 0.0767</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4501.5228 -2096.6668 -416.2197 13.9460 9.1312 12.9489 -23.0263 8.5541 -24.4189 -1081.4370 -797.3711 -429.0884 -10.0209 2.8441 4.2031</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-586.5931317</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.13E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.531E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4702527,3.5515931,-3.0813404,0.048163,-0.0014383,1.3196755</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H28O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0049267 -0.1335027 -0.6324741</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00790041"
                        y3="-1.5998378"
                        z3="1.39372715">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003906 0.000004102 0.000026453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016782 0.000032086 -0.000026205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003904 -0.000015721 0.000000047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005182 0.000006768 -0.000003409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002377 0.000004277 0.000013666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001369 0.000004305 0.000020201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000029920 -0.000009672 -0.000023596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000923 -0.000005048 -0.000031355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006357 -0.000009377 0.000004412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014702 0.000003394 0.000002675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010772 -0.000001995 -0.000003173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005085 0.000007663 0.000014015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011577 0.000001864 -0.000003449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018377 0.000004257 -0.000005456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006232 -0.000001125 0.000004368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005923 -0.000007977 -0.000006552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004298 0.000006960 -0.000001559</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001760 -0.000001417 0.000002607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003948 0.000011871 0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000862 0.000004349 -0.000001386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000342 0.000000707 -0.000003262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001980 0.000003498 -0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002341 -0.000012690 -0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004878 0.000005623 0.000005557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000917 -0.000011154 0.000007102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002805 -0.000037585 -0.000014854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002048 -0.000003234 0.000008911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003038 -0.000008635 0.000008766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002413 0.000008530 0.000004247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003129 0.000000964 -0.000008807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004753 0.000008420 0.000002638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003453 0.000003673 -0.000010703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001552 0.000000289 0.000005839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001117 0.000002358 0.000011618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003791 0.000004300 0.000011476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004500 -0.000001495 -0.000000995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000006373 -0.000001077 0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002076 0.000000315 0.000000368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000005942 0.000000633 -0.000006617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001267 -0.000001705 -0.000003027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006262 -0.000003651 -0.000002610</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.00542219"
                        y3="-0.68430161"
                        z3="0.21139352"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.00999161"
                        y3="0.72014006"
                        z3="0.85707548"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.28114234"
                        y3="-0.95785765"
                        z3="-0.63717416"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.25692391"
                        y3="-0.98029754"
                        z3="-0.64963157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.01484971"
                        y3="1.90491121"
                        z3="-0.13330229"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.62203819"
                        y3="-0.72489098"
                        z3="0.09181821"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.60877469"
                        y3="-0.7750696"
                        z3="0.06745312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.02832573"
                        y3="3.27181201"
                        z3="0.58949917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.83313726"
                        y3="-1.25629126"
                        z3="-0.70859626"/>
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                        id="a11"
                        x3="3.80185234"
                        y3="-1.33133585"
                        z3="-0.74298959"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.03137533"
                        y3="4.46885378"
                        z3="-0.38514009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.18044579"
                        y3="-0.99778704"
                        z3="-0.00005416"/>
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                        id="a14"
                        x3="5.15995288"
                        y3="-1.10013289"
                        z3="-0.04568917"/>
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                        id="a15"
                        x3="-0.8686761"
                        y3="0.79707297"
                        z3="1.52500386"/>
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                        id="a16"
                        x3="0.89625"
                        y3="0.78238502"
                        z3="1.51648774"/>
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                        z3="-1.55813046"/>
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                        z3="-0.98084031"/>
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                        y3="-2.0360885"
                        z3="-0.99506651"/>
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                        id="a21"
                        x3="0.89980314"
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                        x3="-0.87660097"
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                        z3="-0.79205185"/>
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                        x3="-2.58438651"
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                        x3="-2.76599504"
                        y3="0.35796716"
                        z3="0.28187541"/>
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                        id="a25"
                        x3="2.56942691"
                        y3="-1.26623413"
                        z3="1.05983105"/>
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                        id="a26"
                        x3="2.77680544"
                        y3="0.30454642"
                        z3="0.25597592"/>
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                        id="a27"
                        x3="-0.01829675"
                        y3="-2.53239349"
                        z3="1.05390309"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.85451339"
                        y3="3.33773259"
                        z3="1.25770802"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9190128"
                        y3="3.32532619"
                        z3="1.24830727"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.84634641"
                        y3="-0.78643446"
                        z3="-1.71387394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.7074498"
                        y3="-2.34575721"
                        z3="-0.87801446"/>
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                        id="a32"
                        x3="3.81629163"
                        y3="-0.86205241"
                        z3="-1.74851707"/>
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                        id="a33"
                        x3="3.65266932"
                        y3="-2.41805776"
                        z3="-0.91093065"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.8655433"
                        y3="4.45516482"
                        z3="-1.03317282"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.91989974"
                        y3="4.4418104"
                        z3="-1.04425194"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.04199838"
                        y3="5.43283126"
                        z3="0.15604858"/>
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                        id="a37"
                        x3="-5.20207681"
                        y3="-1.48055426"
                        z3="0.99509497"/>
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                        id="a38"
                        x3="-6.03082559"
                        y3="-1.39197233"
                        z3="-0.58656989"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.34709694"
                        y3="0.08561658"
                        z3="0.15092391"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.18027282"
                        y3="-1.58368504"
                        z3="0.94912003"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.3493383"
                        y3="-0.02032533"
                        z3="0.10422475"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.99739863"
                        y3="-1.51089657"
                        z3="-0.63938303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H28O/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h14H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136392</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H28O)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0079"
                        y3="-1.59984"
                        z3="1.39373"/>
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                        id="a2"
                        x3="-0.00542"
                        y3="-0.6843"
                        z3="0.21139"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.00999"
                        y3="0.72014"
                        z3="0.85708"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.28114"
                        y3="-0.95786"
                        z3="-0.63717"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.25692"
                        y3="-0.9803"
                        z3="-0.64963"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.01485"
                        y3="1.90491"
                        z3="-0.1333"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.62204"
                        y3="-0.72489"
                        z3="0.09182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.60878"
                        y3="-0.77507"
                        z3="0.06745"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.02833"
                        y3="3.27181"
                        z3="0.5895"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.83314"
                        y3="-1.25629"
                        z3="-0.7086"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.80185"
                        y3="-1.33134"
                        z3="-0.74299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.03138"
                        y3="4.46885"
                        z3="-0.38514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.18045"
                        y3="-0.99779"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.15995"
                        y3="-1.10013"
                        z3="-0.04569"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.86868"
                        y3="0.79707"
                        z3="1.5250"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.89625"
                        y3="0.78239"
                        z3="1.51649"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.24612"
                        y3="-0.34104"
                        z3="-1.55813"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.23795"
                        y3="-2.01548"
                        z3="-0.98084"/>
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                        id="a19"
                        x3="1.19017"
                        y3="-2.03609"
                        z3="-0.99507"/>
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                        id="a20"
                        x3="1.22508"
                        y3="-0.36082"
                        z3="-1.56891"/>
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                        id="a21"
                        x3="0.8998"
                        y3="1.84425"
                        z3="-0.79973"/>
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                        id="a22"
                        x3="-0.8766"
                        y3="1.8576"
                        z3="-0.79205"/>
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                        id="a23"
                        x3="-2.58439"
                        y3="-1.21694"
                        z3="1.08384"/>
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                        id="a24"
                        x3="-2.7660"
                        y3="0.35797"
                        z3="0.28188"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.56943"
                        y3="-1.26623"
                        z3="1.05983"/>
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                        id="a26"
                        x3="2.77681"
                        y3="0.30455"
                        z3="0.25598"/>
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                        id="a27"
                        x3="-0.0183"
                        y3="-2.53239"
                        z3="1.0539"/>
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                        id="a28"
                        x3="-0.85451"
                        y3="3.33773"
                        z3="1.25771"/>
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                        id="a29"
                        x3="0.91901"
                        y3="3.32533"
                        z3="1.24831"/>
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                        id="a30"
                        x3="-3.84635"
                        y3="-0.78643"
                        z3="-1.71387"/>
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                        id="a31"
                        x3="-3.70745"
                        y3="-2.34576"
                        z3="-0.87801"/>
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                        id="a32"
                        x3="3.81629"
                        y3="-0.86205"
                        z3="-1.74852"/>
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                        id="a33"
                        x3="3.65267"
                        y3="-2.41806"
                        z3="-0.91093"/>
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                        id="a34"
                        x3="-0.86554"
                        y3="4.45517"
                        z3="-1.03317"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.9199"
                        y3="4.44181"
                        z3="-1.04425"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.0420"
                        y3="5.43283"
                        z3="0.15605"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.20208"
                        y3="-1.48055"
                        z3="0.9951"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.03083"
                        y3="-1.39197"
                        z3="-0.58657"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.3471"
                        y3="0.08562"
                        z3="0.15092"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.18027"
                        y3="-1.58369"
                        z3="0.94912"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.34934"
                        y3="-0.02033"
                        z3="0.10423"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.9974"
                        y3="-1.5109"
                        z3="-0.63938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
               </bondArray>
               <formula concise="C 13 H 28 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.13849999999996</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/C13H28O/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h14H,4-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/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-13881.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=000136392-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">000136392</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000100 0.000025 0.026721 0.007058</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.226561e-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">957.1184190707</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.0079"
                                 y3="-1.599838"
                                 z3="1.393727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.005422"
                                 y3="-0.684302"
                                 z3="0.211394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.009992"
                                 y3="0.72014"
                                 z3="0.857075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.281142"
                                 y3="-0.957858"
                                 z3="-0.637174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.256924"
                                 y3="-0.980298"
                                 z3="-0.649632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.01485"
                                 y3="1.904911"
                                 z3="-0.133302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.622038"
                                 y3="-0.724891"
                                 z3="0.091818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.608775"
                                 y3="-0.77507"
                                 z3="0.067453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.028326"
                                 y3="3.271812"
                                 z3="0.589499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.833137"
                                 y3="-1.256291"
                                 z3="-0.708596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.801852"
                                 y3="-1.331336"
                                 z3="-0.74299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.031375"
                                 y3="4.468854"
                                 z3="-0.38514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.180446"
                                 y3="-0.997787"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.159953"
                                 y3="-1.100133"
                                 z3="-0.045689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.868676"
                                 y3="0.797073"
                                 z3="1.525004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.89625"
                                 y3="0.782385"
                                 z3="1.516488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.246122"
                                 y3="-0.341039"
                                 z3="-1.55813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.237948"
                                 y3="-2.015481"
                                 z3="-0.98084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.190172"
                                 y3="-2.036089"
                                 z3="-0.995067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.225079"
                                 y3="-0.360817"
                                 z3="-1.568906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.899803"
                                 y3="1.844252"
                                 z3="-0.799729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.876601"
                                 y3="1.857604"
                                 z3="-0.792052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.584387"
                                 y3="-1.216935"
                                 z3="1.083844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.765995"
                                 y3="0.357967"
                                 z3="0.281875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.569427"
                                 y3="-1.266234"
                                 z3="1.059831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.776805"
                                 y3="0.304546"
                                 z3="0.255976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.018297"
                                 y3="-2.532393"
                                 z3="1.053903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.854513"
                                 y3="3.337733"
                                 z3="1.257708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.919013"
                                 y3="3.325326"
                                 z3="1.248307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.846346"
                                 y3="-0.786434"
                                 z3="-1.713874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.70745"
                                 y3="-2.345757"
                                 z3="-0.878014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.816292"
                                 y3="-0.862052"
                                 z3="-1.748517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.652669"
                                 y3="-2.418058"
                                 z3="-0.910931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.865543"
                                 y3="4.455165"
                                 z3="-1.033173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.9199"
                                 y3="4.44181"
                                 z3="-1.044252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.041998"
                                 y3="5.432831"
                                 z3="0.156049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.202077"
                                 y3="-1.480554"
                                 z3="0.995095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.030826"
                                 y3="-1.391972"
                                 z3="-0.58657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.347097"
                                 y3="0.085617"
                                 z3="0.150924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.180273"
                                 y3="-1.583685"
                                 z3="0.94912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.349338"
                                 y3="-0.020325"
                                 z3="0.104225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.997399"
                                 y3="-1.510897"
                                 z3="-0.639383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 28 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H28O/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h14H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.495367 0.000000 2.381305 1.545833 0.000000 2.481500 1.556394 2.591425 0.000000 2.481718 1.556437 2.591620 2.538196 0.000000 3.823036 2.612135 1.544200 3.182598 3.183359 0.000000 3.048642 2.619661 3.098599 1.543925 3.957439 3.730914 0.000000 3.047332 2.619730 3.100456 3.957444 1.543966 3.735110 5.231110 0.000000 4.937719 3.974285 2.565729 4.594512 4.596231 1.546299 4.821385 4.827888 0.000000 4.378382 3.978059 4.596438 2.570378 5.097879 5.013099 1.545901 6.506309 6.090949 0.000000 4.376284 3.978044 4.598583 5.097795 2.570720 5.018605 6.506231 1.545860 6.099508 7.635435 0.000000 6.324155 5.187699 3.949229 5.588866 5.591528 2.576334 5.851758 5.860595 1.543645 6.914938 6.927247 0.000000 5.390763 5.188820 5.534130 3.951213 6.470084 5.952689 2.574561 7.792697 6.760795 1.544052 9.019140 7.562773 0.000000 5.387794 5.188459 5.536287 6.469761 3.951296 5.959031 7.792246 2.574291 6.771334 9.018841 1.544060 7.578335 10.341006 0.000000 2.550167 2.159919 1.106393 2.815124 3.522253 2.181262 2.728493 4.085187 2.793585 4.241851 5.611395 4.235648 4.913114 6.512360 0.000000 2.550989 2.160429 1.106415 3.522462 2.815886 2.181453 4.084105 2.730954 2.794610 5.610196 4.244476 4.237246 6.511156 4.915632 1.765008 0.000000 3.439655 2.188237 2.921838 1.108987 2.738478 2.943548 2.182388 4.206083 4.391949 2.872637 5.208376 5.113020 4.282269 6.625821 3.308093 3.912175 0.000000 2.706353 2.170848 3.524047 1.112896 2.721340 4.202059 2.175298 4.175502 5.659053 2.717626 5.091582 6.634202 4.188190 6.530353 3.784980 4.315032 1.771182 0.000000 2.707772 2.170788 3.524210 2.719938 1.112868 4.201845 4.175345 2.175213 5.659907 5.091540 2.716817 6.635443 6.530918 4.187660 4.314675 3.786568 3.020888 2.428249 0.000000 3.439855 2.188206 2.920666 2.739658 1.108979 2.942641 4.206051 2.182634 4.391688 5.208412 2.874683 5.113898 6.625540 4.283691 3.911112 3.306765 2.471304 3.024936 1.771171 0.000000 4.182933 2.869736 2.190979 3.554542 2.850991 1.109480 4.449575 3.245526 2.174248 5.658833 4.302263 2.795458 6.759149 5.233245 3.102980 2.548026 3.155260 4.415917 3.896090 2.357916 0.000000 4.181648 2.868300 2.190774 2.848590 3.553294 1.109448 3.239916 4.451693 2.174295 4.294696 5.662126 2.794392 5.225285 6.763523 2.548242 3.102975 2.357425 3.894483 4.412891 3.153086 1.776471 0.000000 2.623152 2.774153 3.245687 2.174275 4.220972 4.240684 1.107989 5.310106 5.217231 2.184895 6.643377 6.428711 2.821769 7.827151 2.682259 4.037239 3.088393 2.591041 4.386363 4.720387 5.005826 3.986014 0.000000 3.560380 2.951619 2.857994 2.186512 4.340799 3.209129 1.108795 5.497081 4.048871 2.173857 6.858623 5.016929 2.783366 8.065606 2.310412 3.887986 2.486814 3.092351 4.797222 4.457658 4.100852 2.640462 1.776641 0.000000 2.620189 2.772785 3.246151 4.219218 2.174095 4.243299 5.308617 1.107973 5.222286 6.642308 2.184782 6.435906 7.826618 2.821452 4.036604 2.684194 4.718911 4.384269 2.591839 3.088254 3.990079 5.006290 5.154106 5.631161 0.000000 3.560300 2.953065 2.861694 4.342616 2.186547 3.215758 5.498563 1.108759 4.058330 6.859879 2.173652 5.028904 8.067185 2.782718 3.891343 2.313808 4.460011 4.799008 3.092100 2.486113 2.647328 4.105816 5.634062 5.543118 1.776665 0.000000 0.992596 2.031115 3.258606 2.633188 2.633860 4.593498 3.312422 3.311008 5.822941 4.391793 4.389180 7.147781 5.487588 5.484045 3.468490 3.469601 3.623852 2.427947 2.430019 3.625031 4.840855 4.839040 2.883773 4.062026 2.880887 4.061712 0.000000 5.011473 4.241756 2.785618 4.714307 5.171219 2.177999 4.581305 5.506925 1.109168 5.817526 6.890917 2.182471 6.252391 7.587312 2.554721 3.108366 4.649265 5.815068 6.175249 5.098404 3.088876 2.528396 4.875212 3.672195 5.740996 4.836338 5.932889 0.000000 5.013737 4.243452 2.786822 5.171207 4.717494 2.178057 5.502796 4.589440 1.109151 6.885028 5.827566 2.182592 7.579651 6.264558 3.108771 2.557145 5.099621 6.176228 5.818163 4.649518 2.527529 3.088932 5.738728 4.828923 4.882808 3.682557 5.935420 1.773594 0.000000 5.005245 4.297649 4.873488 2.787282 5.216662 4.964915 2.182485 6.696405 6.065309 1.109740 7.728808 6.664856 2.182126 9.164861 4.675932 5.948836 2.642688 2.975170 5.238782 5.091318 5.502917 4.081676 3.099209 2.541619 7.006125 6.995475 5.036161 5.898315 6.956273 0.000000 4.404983 4.201459 5.121487 2.805573 5.153799 5.698973 2.178509 6.576904 6.904107 1.109701 7.578713 7.788495 2.181182 8.993063 4.869344 6.059123 3.246473 2.493611 4.908798 5.361638 6.228088 5.068465 2.526736 3.088981 6.657312 7.096168 4.168571 6.708399 7.621455 1.774667 0.000000 5.004245 4.298644 4.876511 5.218055 2.787812 4.971515 6.697592 2.182524 6.074853 7.729853 1.109739 6.678544 9.166070 2.182139 5.951265 4.678790 5.092714 5.240713 2.973644 2.645351 4.090255 5.507685 7.008345 6.995530 3.099170 2.541550 5.034647 6.963620 5.908410 7.663089 7.717892 0.000000 4.402351 4.200851 5.122814 5.152632 2.806248 5.703200 6.576037 2.178614 6.910989 7.578122 1.109696 7.798704 8.992819 2.181164 6.059159 4.871657 5.360133 4.907656 2.493365 3.249364 5.075226 6.229744 6.657529 7.094248 2.526661 3.088913 4.165289 7.625406 6.717265 7.716355 7.360548 1.774677 0.000000 6.579396 5.357507 4.276682 5.443377 5.847754 2.844056 5.584251 6.374764 2.198270 6.444586 7.439918 1.106615 7.029965 8.254881 4.463845 4.805622 4.839834 6.481565 6.809096 5.277442 3.160350 2.608752 6.293561 4.704051 6.993861 5.670647 7.341640 2.548904 3.109072 6.068188 7.372452 7.120681 8.226201 0.000000 6.580734 5.358161 4.277126 5.845230 5.446886 2.843379 6.366379 5.595000 2.198395 7.427811 6.459537 1.106633 8.239769 7.048994 4.804601 4.466468 5.275544 6.808593 6.483721 4.840829 2.609119 3.157395 6.987862 5.658817 6.303164 4.717589 7.343158 3.109107 2.549973 7.106337 8.216512 6.084080 7.385363 1.785527 0.000000 7.140922 6.117567 4.764653 6.574253 6.576731 3.539870 6.709602 6.718201 2.204103 7.778730 7.790939 1.105554 8.285598 8.301432 4.918701 4.920080 6.159159 7.642521 7.643830 6.159668 3.811462 3.811164 7.209583 5.801284 7.216799 5.812784 8.015895 2.531170 2.530565 7.569352 8.696785 7.582758 8.707000 1.787096 1.787053 0.000000 5.210817 5.315395 5.659308 4.279164 6.683867 6.320679 2.836113 7.897318 7.078602 2.197010 9.171365 8.042980 1.106279 10.421114 4.924099 6.525514 4.844278 4.461478 6.717902 7.009725 7.176954 5.748646 2.632427 3.134220 7.774728 8.209472 5.289745 6.495088 7.786420 3.107784 2.547749 9.446742 9.105953 7.625756 8.758535 8.717753 0.000000 6.343534 6.119072 6.560229 4.769750 7.299641 6.901093 3.539074 8.686255 7.736106 2.205252 9.834109 8.434461 1.105680 11.207643 5.991532 7.558774 4.994175 4.849319 7.261169 7.394351 7.651941 6.096557 3.833910 3.804682 8.757328 9.009019 6.335789 7.250220 8.597670 2.531688 2.528383 9.929586 9.743107 7.814641 9.085982 9.165621 1.787830 0.000000 5.735185 5.397214 5.440558 4.271057 6.737222 5.669311 2.843653 8.002728 6.264133 2.198082 9.301081 6.959030 1.106495 10.575574 4.738198 6.428813 4.463283 4.751906 6.967842 6.808129 6.558986 4.900457 3.193673 2.598732 8.082386 8.127530 6.005452 5.655488 7.138914 2.547587 3.107851 9.406043 9.401687 6.370193 7.725291 7.591776 1.785090 1.787359 0.000000 5.207214 5.314561 5.661085 6.682655 4.279340 6.326416 7.896110 2.836159 7.088564 9.170429 2.197035 8.057582 10.420590 1.106291 6.526058 4.926768 7.009210 6.716007 4.461551 4.845557 5.756010 7.180520 7.774484 8.207217 2.632404 3.134091 5.285467 7.793217 6.507399 9.444946 9.105536 3.107804 2.547458 8.772063 7.644011 8.732830 10.382964 11.317413 10.688742 0.000000 5.732162 5.396833 5.442765 6.737352 4.270562 5.676241 8.002462 2.842829 6.275892 9.300868 2.198007 6.976599 10.575569 1.106493 6.430432 4.740129 6.809286 6.967808 4.750832 4.463722 4.908375 6.564468 8.083039 8.126087 3.192707 2.597402 6.001990 7.148066 5.668340 9.404946 9.402012 2.547820 3.107789 7.742637 6.391367 7.609695 10.689166 11.483325 10.697062 1.785084 0.000000 6.340746 6.118900 6.562466 7.299522 4.770088 6.907587 8.686032 3.538903 7.746889 9.834076 2.205312 8.450769 11.207865 1.105674 7.560045 5.994051 7.394678 7.260953 4.848894 4.996172 6.104770 7.656499 8.758024 9.007688 3.833821 3.803909 6.332398 8.605630 7.262398 9.928680 9.743615 2.531483 2.528723 9.102139 7.834516 9.182313 11.318158 12.028929 11.483511 1.787830 1.787384 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H28O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.005348"
                                 y3="-1.578777"
                                 z3="1.443137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.002726"
                                 y3="-0.69118"
                                 z3="0.239688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.000694"
                                 y3="0.728066"
                                 z3="0.85233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.265994"
                                 y3="-0.999103"
                                 z3="-0.607597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.272193"
                                 y3="-0.992758"
                                 z3="-0.608841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.004851"
                                 y3="1.889324"
                                 z3="-0.165518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.612699"
                                 y3="-0.76452"
                                 z3="0.110082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.618403"
                                 y3="-0.755344"
                                 z3="0.108921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.010128"
                                 y3="3.272823"
                                 z3="0.525093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.814092"
                                 y3="-1.328334"
                                 z3="-0.682747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.821334"
                                 y3="-1.316714"
                                 z3="-0.68323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.016304"
                                 y3="4.446696"
                                 z3="-0.477317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.167407"
                                 y3="-1.068774"
                                 z3="0.013863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.173588"
                                 y3="-1.053724"
                                 z3="0.014172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.88316"
                                 y3="0.810533"
                                 z3="1.514567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.88184"
                                 y3="0.815865"
                                 z3="1.513828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.233856"
                                 y3="-0.403635"
                                 z3="-1.542603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.20926"
                                 y3="-2.063912"
                                 z3="-0.926192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.218977"
                                 y3="-2.057036"
                                 z3="-0.92971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.237434"
                                 y3="-0.395356"
                                 z3="-1.542509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.883708"
                                 y3="1.823232"
                                 z3="-0.826609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.892749"
                                 y3="1.816414"
                                 z3="-0.826725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.573906"
                                 y3="-1.232761"
                                 z3="1.113519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.769788"
                                 y3="0.320767"
                                 z3="0.274096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.580191"
                                 y3="-1.223578"
                                 z3="1.112366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.773322"
                                 y3="0.33024"
                                 z3="0.272791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.007059"
                                 y3="-2.519084"
                                 z3="1.125225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.896641"
                                 y3="3.344241"
                                 z3="1.18785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.876936"
                                 y3="3.351931"
                                 z3="1.186209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.828133"
                                 y3="-0.882302"
                                 z3="-1.698809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.675289"
                                 y3="-2.419954"
                                 z3="-0.826049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.834948"
                                 y3="-0.870945"
                                 z3="-1.699411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.68525"
                                 y3="-2.408704"
                                 z3="-0.826277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.910098"
                                 y3="4.40758"
                                 z3="-1.128621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.875413"
                                 y3="4.414419"
                                 z3="-1.131867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.019047"
                                 y3="5.423127"
                                 z3="0.041167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.188012"
                                 y3="-1.528347"
                                 z3="1.019955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.010624"
                                 y3="-1.486284"
                                 z3="-0.566827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.34702"
                                 y3="0.015885"
                                 z3="0.1387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.194942"
                                 y3="-1.513609"
                                 z3="1.020119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.35003"
                                 y3="0.031393"
                                 z3="0.139528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.018292"
                                 y3="-1.468645"
                                 z3="-0.5662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 28 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.13849999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H28O/c1-4-7-10-13(14,11-8-5-2)12-9-6-3/h14H,4-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6248565 0.3201515 0.2313074</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 47964 LenC2= 8971 LenP2D= 28480.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 1.51D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 190 190 190 190 190 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-586.141239699201</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.273055228030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131815528829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.581766336452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308711108422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.586162823501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004396487049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.592427996417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006265172916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.592476815070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048818654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.592482109701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005294630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593097262871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000615153170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593097707201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000444330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593097697548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593097751858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593097753514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593097753790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-586.593097753801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-586.593097754</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.832807702283e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.276395921498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.149403634445e+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=190329629.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136570 IEndB=      136570 NGot=   939524096 MDV=   753017056</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017056 LenY=   752978199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523476 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=190205108.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.18D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 9.60D+00 5.84D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 2.37D-02 1.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 3.03D-06 1.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 9.84D-11 1.10D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 2.85D-15 5.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 545 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 145.40 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">166.084 -0.005 146.693 0.005 0.187 123.413</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">216.953 -0.006 222.524 0.005 -2.232 216.052</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">PT2521S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T19:31:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.74567 -9.94732 -9.88736 -9.88733 -9.88650 -9.88624 -9.88622 -9.88570 -9.88074 -9.88069 -9.87869 -9.87816 -9.87683 -9.87681 -0.91248 -0.73424 -0.71055 -0.70831 -0.68229 -0.64495 -0.64194 -0.59661 -0.56905 -0.55225 -0.51877 -0.51545 -0.50554 -0.48117 -0.42437 -0.41990 -0.41288 -0.41009 -0.39004 -0.38639 -0.37042 -0.36443 -0.36153 -0.35790 -0.34527 -0.33858 -0.33409 -0.32261 -0.32030 -0.29775 -0.29740 -0.29668 -0.29222 -0.28694 -0.28295 -0.28052 -0.27946 -0.27357 -0.26945 -0.26928 -0.26102 -0.25106 -0.20783</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">0.04768 0.07865 0.08666 0.09189 0.09655 0.10090 0.10298 0.10862 0.11439 0.12154 0.12376 0.14582 0.14621 0.15404 0.15549 0.15605 0.16095 0.16129 0.16900 0.17288 0.17839 0.17895 0.18359 0.18455 0.18660 0.18702 0.19326 0.19726 0.20108 0.20404 0.20712 0.22136 0.22149 0.22237 0.23065 0.23639 0.23907 0.24658 0.26078 0.26866 0.26926 0.27099 0.27841 0.28130 0.28244 0.30157 0.31259 0.32019 0.32192 0.33128 0.33399 0.33487 0.33877 0.34398 0.35905 0.36581 0.37892 0.38651 0.40846 0.41566 0.42051 0.42653 0.42689 0.44784 0.47926 0.48485 0.49127 0.49210 0.49715 0.50427 0.50662 0.53145 0.53490 0.59671 0.60120 0.60881 0.62139 0.69061 0.69840 0.74382 0.78579 0.78876 0.82851 0.86029 0.87386 0.88660 0.89859 0.94292 0.95066 0.95890 0.97245 0.97974 0.99767 1.00177 1.01679 1.03286 1.03412 1.03783 1.05615 1.08167 1.08558 1.08879 1.10384 1.10639 1.11468 1.12287 1.13567 1.14985 1.15830 1.16324 1.18032 1.19340 1.21301 1.21826 1.22785 1.23048 1.25068 1.26189 1.32602 1.33059 1.36549 1.44169 1.47863 1.57377 1.77826 22.47063 22.53593 22.55576 22.58587 22.62627 22.62927 22.63995 22.67163 22.67317 22.68066 22.69445 22.69775 22.71046 41.57307</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.459022 0.341048 -0.506448 -0.481755 -0.481571 -0.382038 -0.362074 -0.362006 -0.350846 -0.358588 -0.358791 -0.701251 -0.699083 -0.699020 0.225495 0.225582 0.206301 0.186497 0.186392 0.206440 0.200752 0.200711 0.218482 0.197138 0.218508 0.197066 0.317999 0.197574 0.197620 0.192235 0.192175 0.192288 0.192193 0.209549 0.209546 0.217230 0.212606 0.214414 0.209822 0.212604 0.209814 0.214411</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.141023 0.341048 -0.055370 -0.088957 -0.088739 0.019425 0.053546 0.053568 0.044349 0.025822 0.025690 -0.064927 -0.062241 -0.062190</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.82224811e-04 -1.48326662e-01 -6.29178647e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66083876e+02 -4.74311067e-03 1.46692705e+02 4.70981909e-03 1.87417910e-01 1.23413059e+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">-8.1381 -0.0006 0.0002 0.0005 9.5777 13.1503 36.2894 40.4130 52.0442</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">36.1788 40.3006 52.0411 61.6997 64.4325 66.3356 88.3607 119.7409 126.5704 146.3834 157.4459 183.5890 226.8764 231.6191 231.7424 234.9085 246.6623 301.4149 302.5237 316.1032 324.0558 341.1750 391.0602 444.0253 482.9747 508.4090 593.6042 728.1863 728.8610 729.3267 764.0361 770.0002 790.7572 797.4518 879.3676 889.4616 894.6152 897.6177 899.6569 930.2038 963.1480 976.8014 1023.7843 1031.8786 1039.3430 1071.3468 1071.7018 1079.1036 1086.9980 1095.2008 1099.2506 1103.4491 1129.2191 1155.1589 1167.5775 1210.0944 1210.4453 1219.4237 1254.0856 1261.0489 1262.2946 1275.3248 1277.7787 1283.5790 1289.2771 1291.5136 1293.4618 1324.9774 1333.4670 1338.0135 1348.0372 1355.8990 1359.7365 1375.5992 1388.6751 1388.8963 1392.0108 1455.5423 1462.7278 1466.1681 1466.7958 1467.8829 1470.8562 1476.6296 1476.9681 1477.3704 1479.0421 1479.0738 1482.2221 1486.7754 1487.4935 1490.9131 2937.2375 2944.9354 2958.4769 2958.7372 2959.0324 2967.9078 2970.8676 2971.3985 2971.8437 2972.1100 2973.3437 2994.6760 2997.7866 2998.1692 3000.0609 3003.0607 3008.9813 3022.8777 3039.4534 3042.4319 3052.3330 3067.6487 3068.7267 3068.8045 3070.3059 3070.4002 3070.5023 3534.8098</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.4122 3.3731 1.4860 2.7073 1.5022 1.7957 2.9539 2.6505 3.1810 2.2299 2.7626 2.1313 3.2175 1.1248 1.1174 1.1121 3.6401 3.7117 2.7491 1.0940 2.9589 2.3845 2.7853 2.7297 2.6464 2.8544 3.1640 1.0914 1.0831 1.1531 2.3401 1.2185 1.1901 1.6188 2.0526 1.6776 1.7945 1.4582 1.7654 1.2949 1.4766 2.0557 2.9397 2.0148 3.0946 2.3297 2.4269 2.2334 2.2703 1.6002 1.6596 1.8006 1.8258 2.8126 2.0602 1.5004 1.4300 1.3669 1.3019 1.3012 1.3185 1.1723 1.3283 1.2220 1.0921 1.0927 1.0739 1.4064 1.4188 1.5470 1.6083 1.6490 1.5834 1.7002 1.2179 1.2201 1.2276 1.0794 1.0716 1.0675 1.0768 1.0717 1.0730 1.0553 1.0430 1.0564 1.0424 1.0682 1.0642 1.0816 1.0816 1.0917 1.0645 1.0638 1.0589 1.0589 1.0582 1.0593 1.0559 1.0399 1.0382 1.0410 1.0551 1.0946 1.0641 1.0964 1.0931 1.0998 1.0958 1.1024 1.1032 1.1028 1.1022 1.1006 1.1004 1.1005 1.0995 1.0994 1.0992 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0026 0.0032 0.0024 0.0061 0.0037 0.0047 0.0136 0.0224 0.0300 0.0282 0.0403 0.0423 0.0976 0.0356 0.0354 0.0362 0.1305 0.1987 0.1482 0.0644 0.1831 0.1635 0.2510 0.3171 0.3637 0.4347 0.6569 0.3410 0.3390 0.3614 0.8049 0.4257 0.4384 0.6065 0.9352 0.7820 0.8462 0.6922 0.8419 0.6602 0.8071 1.1556 1.8154 1.2640 1.9696 1.5755 1.6423 1.5323 1.5805 1.1309 1.1815 1.2917 1.3717 2.2113 1.6547 1.2945 1.2345 1.1976 1.2064 1.2192 1.2378 1.1234 1.2777 1.1862 1.0696 1.0739 1.0586 1.4547 1.4864 1.6318 1.7219 1.7862 1.7248 1.8955 1.3838 1.3867 1.4014 1.3474 1.3508 1.3520 1.3650 1.3605 1.3678 1.3557 1.3406 1.3585 1.3436 1.3768 1.3775 1.4087 1.4100 1.4297 5.4111 5.4358 5.4604 5.4617 5.4591 5.4975 5.4906 5.4096 5.4026 5.4177 5.4960 5.7838 5.6344 5.8067 5.7966 5.8438 5.8457 5.9349 6.0049 6.0144 6.0500 6.1025 6.1057 6.1066 6.1067 6.1068 6.1060 7.8436</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0002 0.0118 0.0358 0.0567 0.0106 0.0385 0.3097 0.6316 0.6207 0.2224 1.4954 1.4510 0.0864 0.0040 0.0069 0.0017 0.2212 3.3902 0.9211 119.2268 1.4408 52.8626 0.5770 4.0424 2.1624 6.3935 3.6429 12.0169 0.5696 10.1901 11.8681 0.2716 0.0092 0.3241 13.6309 3.6039 10.3136 6.3809 6.4164 0.0073 40.2019 1.5167 3.4674 0.0087 0.4487 1.1919 6.4551 8.4742 2.4849 1.4301 12.2611 8.7373 30.2296 1.8433 7.9321 5.1425 0.0698 1.0876 1.8442 10.2949 7.7540 0.2657 10.5312 13.7705 3.8309 0.1293 0.0470 8.9569 0.6266 18.7888 3.7330 0.0033 0.5648 6.5749 16.2501 9.3954 10.7423 2.5835 0.0997 0.6583 0.1233 0.9475 5.2400 2.0059 24.2313 0.3769 13.0745 7.8481 1.3217 55.7768 1.8011 0.3263 1.7322 37.4263 1.7235 41.2301 3.4174 41.6794 6.2849 36.6660 8.2079 63.1775 130.6091 0.2638 30.8297 1.0295 31.2038 1.7521 10.9879 13.1855 5.6405 91.3660 46.5159 92.9862 172.7422 13.0939 32.1457 51.3490 74.3942 3.8754</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">-0.06 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.05 -0.04 0.00 -0.05 0.04 0.00 0.14 0.00 0.00 -0.04 -0.08 0.00 -0.04 0.08 0.00 0.32 0.00 0.00 -0.04 -0.16 0.02 -0.04 0.16 -0.02 -0.07 0.03 -0.04 -0.07 -0.03 0.04 -0.06 0.03 0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.04 -0.06 -0.03 -0.01 0.05 -0.06 0.01 0.05 0.06 -0.01 -0.03 -0.04 0.00 -0.09 -0.05 0.00 -0.03 0.05 0.00 -0.09 0.05 0.00 -0.07 0.00 0.00 0.12 0.09 -0.05 0.12 -0.09 0.05 -0.07 -0.07 0.01 0.01 -0.07 -0.02 -0.07 0.07 -0.01 0.01 0.07 0.02 0.36 0.08 -0.06 0.36 -0.08 0.06 0.37 0.00 0.00 -0.01 -0.18 0.01 -0.03 -0.18 0.02 -0.09 -0.17 0.04 -0.01 0.18 -0.01 -0.09 0.17 -0.04 -0.03 0.18 -0.02 0.00 0.07 -0.06 0.00 0.08 -0.05 0.00 0.08 -0.03 0.00 0.08 -0.05 0.00 0.08 -0.05 0.00 0.09 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.08 0.01 0.02 -0.09 0.02 -0.02 -0.09 0.02 0.00 0.10 0.03 0.03 -0.23 0.09 -0.03 -0.23 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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
