<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271814</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.2139"
                        y3="1.19963"
                        z3="0.47394"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.45985"
                        y3="-2.38288"
                        z3="0.19302"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.48165"
                        y3="1.67305"
                        z3="-0.73795"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.92717"
                        y3="1.79621"
                        z3="-0.2052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.08775"
                        y3="3.04283"
                        z3="-1.10778"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.32852"
                        y3="0.66897"
                        z3="-1.87161"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.65414"
                        y3="0.48577"
                        z3="-0.09089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.52296"
                        y3="0.75756"
                        z3="0.37485"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.80081"
                        y3="0.23825"
                        z3="-0.85912"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1957"
                        y3="-0.49331"
                        z3="0.80688"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.73683"
                        y3="-0.62546"
                        z3="0.26063"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57422"
                        y3="1.67126"
                        z3="0.50752"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.48355"
                        y3="-0.97529"
                        z3="-0.72533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.88109"
                        y3="-1.70122"
                        z3="0.93624"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.02781"
                        y3="-1.94553"
                        z3="0.17088"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.0612"
                        y3="-1.07074"
                        z3="0.28898"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.88754"
                        y3="1.18269"
                        z3="0.52842"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.14939"
                        y3="-0.17872"
                        z3="0.41535"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.43181"
                        y3="-3.39802"
                        z3="0.08453"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.48807"
                        y3="2.50658"
                        z3="-0.84356"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.88464"
                        y3="2.27095"
                        z3="0.80318"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1299"
                        y3="2.9682"
                        z3="-1.44345"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.07848"
                        y3="3.72162"
                        z3="-0.2461"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.47935"
                        y3="3.51453"
                        z3="-1.91626"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.62009"
                        y3="-0.3413"
                        z3="-1.55116"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7052"
                        y3="0.60575"
                        z3="-2.23155"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.96358"
                        y3="0.93205"
                        z3="-2.72468"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.16463"
                        y3="0.98651"
                        z3="-1.55892"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.29338"
                        y3="-0.29549"
                        z3="1.39247"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.88828"
                        y3="-1.29295"
                        z3="0.17448"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.36809"
                        y3="2.73007"
                        z3="0.61953"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.37455"
                        y3="-1.1620"
                        z3="-1.32205"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.52591"
                        y3="-2.45432"
                        z3="1.63718"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.56251"
                        y3="-2.88638"
                        z3="0.27565"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.71705"
                        y3="1.88304"
                        z3="0.6365"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.16223"
                        y3="-0.57085"
                        z3="0.42894"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.85548"
                        y3="-3.25689"
                        z3="-0.83413"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.79277"
                        y3="-3.38698"
                        z3="0.97234"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.0288"
                        y3="-4.3180"
                        z3="0.03935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C17H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H20O2/c1-17(2,13-14-8-5-4-6-9-14)19-16-11-7-10-15(12-16)18-3/h4-12H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,19,15,13,14,17,9,10,18,12,11,4,7,16,8,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:39OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1;s7;s7;s8;s8;s9;s10;s13s14;s2s11;s12;s16s17;s2;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/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-25710.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=000271814.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271814</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 8 16 19 4 5 6 7 20 21 22 23 24 25 26 27 9 10 11 12 13 28 14 29 16 30 17 31 15 32 15 33 34 18 18 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4753 1.3852 1.3747 1.4488 1.5455 1.5288 1.5221 1.5029 1.1076 1.1154 1.0974 1.097 1.0944 1.0992 1.0964 1.0956 1.4022 1.4053 1.4041 1.3991 1.3988 1.0872 1.3948 1.0937 1.3975 1.0831 1.4014 1.0845 1.3972 1.0885 1.4002 1.0884 1.0872 1.4127 1.391 1.091 1.0862 1.0936 1.0939 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 16 1 1 1 4 4 5 3 3 3 7 7 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 9 1 1 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 2 2 11 12 12 18 16 16 17 2 2 2 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">8 19 4 5 6 5 6 6 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 10 10 11 12 12 13 28 28 14 29 29 16 30 30 17 31 31 15 32 32 15 33 33 14 34 34 11 18 18 18 35 35 17 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">119.2865 117.9195 100.5665 108.0976 110.6518 111.1211 113.7913 111.9254 114.1514 109.0324 108.0532 110.9837 108.7119 105.5092 111.515 111.1766 111.8321 106.88 107.1835 108.0119 111.2514 112.1724 111.2978 107.0255 107.0937 107.7427 120.5161 119.8863 119.5904 117.6517 119.6601 122.4458 119.9904 120.3188 119.6907 120.1528 119.024 120.8215 117.1638 119.6155 123.2108 118.547 120.3028 121.1277 120.3034 119.729 119.9676 120.1883 119.9062 119.905 119.7742 120.153 120.0727 125.2759 112.6778 122.0452 121.0927 119.3552 119.5521 118.7025 119.4344 121.8616 110.2681 110.2828 101.7954 111.8744 111.1133 111.0751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">8 8 8 3 3 19 19 16 16 16 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 20 20 21 21 4 4 10 10 4 4 9 9 1 1 12 12 1 1 11 11 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 9 9 32 32 10 10 33 33 2 2 11 11 12 12 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 3 3 8 8 16 16 19 19 19 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 5 6 11 12 11 18 37 38 39 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 10 9 10 9 10 13 28 13 28 14 29 14 29 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 2 18 2 18 18 35 18 35 14 34 14 34 13 34 13 34 17 36 17 36 16 36 16 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">169.9624 -73.5122 49.3748 -96.9916 88.5253 -1.5229 178.8477 62.7472 -61.3013 -179.2583 -77.8198 157.4419 43.2408 167.9245 43.1862 -71.0149 40.4961 -84.2422 161.5566 67.9337 -51.2387 -172.0645 177.388 58.2156 -62.6102 -54.1742 -173.3466 65.8275 51.9801 -67.8703 171.3279 -60.3744 179.7752 58.9733 172.6148 52.7644 -68.0375 -116.7787 64.2017 6.9146 -172.105 122.5268 -56.4928 -178.7803 1.1126 0.2421 -179.865 178.7605 -1.7182 -0.2682 179.2532 -174.0943 4.7953 0.2243 179.1139 174.1215 -4.172 -0.0868 -178.3804 -0.0586 179.8541 -179.9521 -0.0394 0.11 -179.6315 -179.4026 0.8559 179.8852 -0.5182 1.039 -179.3644 0.2356 -179.6868 178.5145 -1.4079 -0.1007 179.7681 179.9868 -0.1444 0.0749 -179.794 179.8164 -0.0525 -179.6876 -0.1236 0.6694 -179.7666 -0.5161 179.931 179.4061 -0.1468</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11935 NPrTT= 60490 LenC2= 10785 LenP2D= 34771.</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= 230 RedAO= T EigKep= 6.20D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 10 out of a maximum of 209</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="111">0.00154 0.00347 0.00372 0.00483 0.00562 0.01048 0.01606 0.01714 0.02007 0.02027 0.02051 0.02065 0.02066 0.02078 0.02080 0.02088 0.02100 0.02106 0.02115 0.02121 0.02125 0.02136 0.02151 0.02161 0.02222 0.02580 0.04166 0.04767 0.05406 0.05550 0.05601 0.05656 0.05813 0.06632 0.07690 0.09739 0.09971 0.10589 0.13324 0.15168 0.15426 0.15892 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16024 0.16038 0.16091 0.16171 0.16578 0.16991 0.17649 0.21739 0.21993 0.22004 0.22476 0.23139 0.23533 0.23705 0.24343 0.25269 0.25445 0.26191 0.26460 0.29759 0.30072 0.30744 0.32195 0.32945 0.33629 0.33830 0.33955 0.33997 0.34054 0.34152 0.34249 0.34318 0.34358 0.34384 0.34703 0.34956 0.34990 0.35008 0.35081 0.35146 0.35297 0.35409 0.35641 0.37868 0.39834 0.41053 0.41730 0.41811 0.41864 0.44483 0.45214 0.45431 0.45776 0.45869 0.46015 0.46459 0.47822 0.49732 0.51770</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.92783730D-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">0.00193190 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.86992 2.67663 2.65409 2.76809 2.94340 2.91741 2.90891 2.87549 2.09131 2.09157 2.08659 2.08718 2.08952 2.08359 2.08611 2.08918 2.68154 2.68511 2.67876 2.67085 2.67286 2.07430 2.66963 2.06834 2.67416 2.06620 2.67594 2.06680 2.67131 2.07149 2.67428 2.07182 2.07124 2.68083 2.66038 2.07046 2.06702 2.09314 2.09268 2.07847 2.08443 2.04955 1.79091 1.89913 1.93841 1.92020 1.96793 1.94100 2.02259 1.87252 1.85487 1.91427 1.92133 1.87171 1.93452 1.92826 1.92726 1.89638 1.88251 1.89367 1.94123 1.93903 1.91191 1.89957 1.88423 1.88624 2.10753 2.11011 2.06552 2.06726 2.10260 2.10945 2.11315 2.08318 2.08685 2.10741 2.07371 2.10202 2.08118 2.06625 2.13557 2.07642 2.08892 2.11736 2.09503 2.09257 2.09557 2.10072 2.08965 2.09280 2.08454 2.09855 2.10007 2.16689 2.01309 2.10320 2.11340 2.08715 2.08260 2.08264 2.07403 2.12644 1.94320 1.94318 1.83536 1.91011 1.91513 1.91563 2.95686 -1.29232 0.84985 -1.66375 1.57161 -0.00870 3.13053 1.06607 -1.07066 3.13900 -1.22358 2.91474 0.91683 3.04075 0.89589 -1.10202 0.86298 -1.28189 3.00339 1.11106 -0.99205 -3.08703 3.06046 0.95735 -1.13764 -1.02955 -3.13266 1.05554 0.99287 -1.12607 3.07443 -1.00614 -3.12508 1.07542 3.11068 0.99174 -1.09094 -1.87065 1.27995 0.25210 -2.88049 2.30758 -0.82501 -3.13691 -0.00080 -0.00409 3.13202 3.13684 -0.01401 0.00404 3.13637 -3.05800 0.06311 -0.01056 3.11055 3.05819 -0.05013 0.01266 -3.09567 0.00154 3.13719 -3.13456 0.00109 -0.00145 -3.13518 -3.13363 0.01582 3.13845 -0.00067 0.01819 -3.12092 -0.00359 -3.13554 3.10418 -0.02777 0.00114 3.13499 -3.13449 -0.00064 -0.00118 -3.13503 3.13253 -0.00132 -3.12980 -0.00068 0.00952 3.13865 -0.00739 -3.13612 3.12458 -0.00415</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">-0.00005 -0.00005 -0.00002 0.00000 -0.00003 0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00004 0.00010 0.00002 -0.00003 -0.00002 -0.00010 0.00003 0.00001 -0.00009 0.00010 -0.00009 0.00003 0.00004 -0.00001 -0.00003 -0.00006 0.00009 0.00000 0.00002 -0.00006 0.00005 -0.00004 0.00003 -0.00001 0.00003 -0.00006 0.00008 -0.00002 -0.00015 0.00017 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00003 -0.00046 -0.00043 -0.00039 -0.00045 -0.00051 0.00005 0.00009 0.00001 0.00005 0.00003 0.00039 0.00056 0.00051 0.00032 0.00050 0.00044 0.00037 0.00055 0.00049 -0.00003 -0.00011 -0.00008 0.00009 0.00001 0.00004 -0.00003 -0.00011 -0.00008 -0.00012 -0.00015 -0.00019 -0.00017 -0.00020 -0.00024 -0.00009 -0.00012 -0.00016 -0.00048 -0.00042 -0.00066 -0.00060 -0.00064 -0.00059 0.00003 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00004 -0.00009 0.00004 -0.00002 0.00011 0.00009 0.00021 0.00004 0.00015 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00005 0.00004 -0.00001 -0.00010 -0.00014 -0.00003 -0.00002 -0.00014 -0.00013 0.00001 0.00002 0.00005 0.00007 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">-0.00009 0.00000 0.00004 0.00001 -0.00002 0.00006 0.00004 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00006 0.00013 0.00013 -0.00007 -0.00001 -0.00018 0.00002 0.00001 -0.00011 0.00016 -0.00005 0.00000 0.00001 -0.00003 -0.00005 -0.00007 0.00015 -0.00004 0.00005 -0.00008 0.00000 -0.00009 0.00002 0.00010 0.00005 -0.00004 0.00007 -0.00003 -0.00030 0.00030 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00011 0.00007 -0.00005 0.00012 -0.00008 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00111 -0.00100 -0.00093 -0.00100 -0.00118 0.00032 0.00025 -0.00026 -0.00022 -0.00024 0.00050 0.00066 0.00062 0.00030 0.00045 0.00042 0.00041 0.00056 0.00053 0.00056 0.00043 0.00044 0.00077 0.00064 0.00066 0.00055 0.00041 0.00043 0.00025 0.00027 0.00027 0.00024 0.00027 0.00027 0.00038 0.00040 0.00040 -0.00017 -0.00009 -0.00036 -0.00028 -0.00038 -0.00030 0.00009 0.00009 0.00001 0.00001 -0.00011 -0.00011 -0.00003 -0.00003 -0.00018 -0.00006 0.00002 0.00014 0.00015 0.00040 -0.00003 0.00022 0.00003 0.00001 0.00003 0.00001 0.00001 0.00005 0.00001 0.00005 -0.00007 0.00000 -0.00019 -0.00012 0.00001 0.00000 -0.00024 -0.00025 -0.00005 0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00007 0.00004 0.00009 -0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.86983 2.67663 2.65413 2.76811 2.94337 2.91747 2.90895 2.87549 2.09133 2.09157 2.08656 2.08715 2.08953 2.08358 2.08610 2.08917 2.68155 2.68511 2.67874 2.67084 2.67286 2.07430 2.66961 2.06833 2.67415 2.06620 2.67594 2.06679 2.67130 2.07148 2.67427 2.07182 2.07124 2.68081 2.66037 2.07046 2.06702 2.09314 2.09268 2.07847 2.08432 2.04961 1.79104 1.89926 1.93834 1.92019 1.96775 1.94103 2.02260 1.87240 1.85502 1.91422 1.92132 1.87172 1.93449 1.92821 1.92719 1.89653 1.88247 1.89372 1.94114 1.93903 1.91182 1.89960 1.88433 1.88628 2.10748 2.11018 2.06549 2.06696 2.10290 2.10946 2.11318 2.08317 2.08682 2.10741 2.07373 2.10201 2.08121 2.06614 2.13564 2.07637 2.08904 2.11727 2.09502 2.09256 2.09559 2.10074 2.08962 2.09279 2.08452 2.09857 2.10007 2.16696 2.01307 2.10316 2.11344 2.08712 2.08259 2.08265 2.07407 2.12640 1.94319 1.94320 1.83537 1.91007 1.91515 1.91563 2.95575 -1.29333 0.84892 -1.66475 1.57043 -0.00838 3.13078 1.06581 -1.07088 3.13876 -1.22308 2.91539 0.91745 3.04105 0.89634 -1.10160 0.86339 -1.28133 3.00392 1.11162 -0.99162 -3.08659 3.06123 0.95799 -1.13698 -1.02901 -3.13225 1.05597 0.99312 -1.12580 3.07470 -1.00589 -3.12481 1.07569 3.11106 0.99214 -1.09054 -1.87082 1.27986 0.25174 -2.88077 2.30720 -0.82531 -3.13682 -0.00071 -0.00408 3.13203 3.13673 -0.01412 0.00401 3.13634 -3.05818 0.06304 -0.01054 3.11068 3.05834 -0.04974 0.01263 -3.09545 0.00157 3.13720 -3.13453 0.00110 -0.00144 -3.13513 -3.13362 0.01588 3.13838 -0.00066 0.01800 -3.12104 -0.00358 -3.13553 3.10393 -0.02802 0.00109 3.13500 -3.13453 -0.00062 -0.00115 -3.13506 3.13251 -0.00139 -3.12976 -0.00059 0.00950 3.13867 -0.00737 -3.13616 3.12460 -0.00418</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000043 0.000008 0.007016 0.001932</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">-5.972570e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 8 16 19 4 5 6 7 20 21 22 23 24 25 26 27 9 10 11 12 13 28 14 29 16 30 17 31 15 32 15 33 34 18 18 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.5187 1.4164 1.4045 1.4648 1.5576 1.5438 1.5393 1.5216 1.1067 1.1068 1.1042 1.1045 1.1057 1.1026 1.1039 1.1055 1.419 1.4209 1.4175 1.4134 1.4144 1.0977 1.4127 1.0945 1.4151 1.0934 1.416 1.0937 1.4136 1.0962 1.4152 1.0964 1.0961 1.4186 1.4078 1.0956 1.0938 1.1076 1.1074 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 16 1 1 1 4 4 5 3 3 3 7 7 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 9 1 1 11 7 7 13 7 7 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 2 2 11 12 12 18 16 16 17 2 2 2 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">8 19 4 5 6 5 6 6 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 10 10 11 12 12 13 28 28 14 29 29 16 30 30 17 31 31 15 32 32 15 33 33 14 34 34 11 18 18 18 35 35 17 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">119.4292 117.4305 102.6115 108.8124 111.063 110.0193 112.7541 111.2112 115.8857 107.2874 106.276 109.6796 110.084 107.2411 110.8401 110.4813 110.4237 108.6544 107.86 108.4993 111.224 111.098 109.5442 108.8376 107.9583 108.0734 120.7525 120.9002 118.3454 118.4452 120.47 120.8623 121.0745 119.3572 119.5676 120.7457 118.8151 120.437 119.2426 118.3874 122.359 118.9698 119.6863 121.3157 120.0364 119.8956 120.0672 120.3622 119.7279 119.9084 119.4354 120.2379 120.3252 124.1538 115.3417 120.5044 121.0889 119.5847 119.3242 119.3266 118.8334 121.8359 111.337 111.3359 105.1582 109.441 109.7288 109.7577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">8 8 8 3 3 19 19 16 16 16 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 20 20 21 21 4 4 10 10 4 4 9 9 1 1 12 12 1 1 11 11 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 9 9 32 32 10 10 33 33 2 2 11 11 12 12 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 3 3 8 8 16 16 19 19 19 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 5 6 11 12 11 18 37 38 39 7 20 21 7 20 21 7 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 10 9 10 9 10 13 28 13 28 14 29 14 29 16 30 16 30 17 31 17 31 15 32 15 32 15 33 15 33 2 18 2 18 18 35 18 35 14 34 14 34 13 34 13 34 17 36 17 36 16 36 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">169.4156 -74.0447 48.6929 -95.3259 90.0467 -0.4984 179.3663 61.0811 -61.3444 179.8514 -70.1063 167.0021 52.5305 174.2222 51.3305 -63.1411 49.4449 -73.4468 172.0816 63.6592 -56.8401 -176.8738 175.3513 54.8519 -65.1817 -58.9891 -179.4885 60.4779 56.8874 -64.5192 176.152 -57.6475 -179.054 61.6171 178.2288 56.8223 -62.5065 -107.1802 73.3355 14.4443 -165.04 132.2146 -47.2697 -179.7318 -0.0457 -0.2346 179.4515 179.7279 -0.8027 0.2315 179.7009 -175.2105 3.6157 -0.605 178.2211 175.2216 -2.8725 0.7252 -177.3688 0.0885 179.7477 -179.5969 0.0622 -0.0832 -179.6325 -179.544 0.9067 179.8199 -0.0383 1.0424 -178.8157 -0.2057 -179.653 177.8562 -1.5911 0.0653 179.6219 -179.5932 -0.0367 -0.0679 -179.624 179.4807 -0.0755 -179.3245 -0.0389 0.5456 179.8312 -0.4233 -179.6866 179.0255</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.213903"
                                 y3="1.199627"
                                 z3="0.473937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.459848"
                                 y3="-2.382881"
                                 z3="0.193022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.481647"
                                 y3="1.67305"
                                 z3="-0.737945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.92717"
                                 y3="1.796211"
                                 z3="-0.205198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.087748"
                                 y3="3.042831"
                                 z3="-1.107781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.328515"
                                 y3="0.668965"
                                 z3="-1.87161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.654142"
                                 y3="0.485768"
                                 z3="-0.09089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.522959"
                                 y3="0.75756"
                                 z3="0.374847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.800805"
                                 y3="0.238247"
                                 z3="-0.859124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.195702"
                                 y3="-0.493309"
                                 z3="0.80688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.736832"
                                 y3="-0.625458"
                                 z3="0.260627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.574215"
                                 y3="1.671258"
                                 z3="0.507517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.483545"
                                 y3="-0.975287"
                                 z3="-0.725327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.881088"
                                 y3="-1.701224"
                                 z3="0.936241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.027807"
                                 y3="-1.945534"
                                 z3="0.170875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.0612"
                                 y3="-1.070738"
                                 z3="0.288975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.887536"
                                 y3="1.182692"
                                 z3="0.528422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.149389"
                                 y3="-0.178719"
                                 z3="0.415354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.431813"
                                 y3="-3.398023"
                                 z3="0.084531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.488074"
                                 y3="2.506581"
                                 z3="-0.843556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.884635"
                                 y3="2.27095"
                                 z3="0.80318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1299"
                                 y3="2.968198"
                                 z3="-1.443445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.078481"
                                 y3="3.721616"
                                 z3="-0.246097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.479345"
                                 y3="3.514527"
                                 z3="-1.916264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.620091"
                                 y3="-0.341297"
                                 z3="-1.551162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.705202"
                                 y3="0.60575"
                                 z3="-2.231551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.963582"
                                 y3="0.932052"
                                 z3="-2.724683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.164633"
                                 y3="0.986508"
                                 z3="-1.558924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.293378"
                                 y3="-0.295485"
                                 z3="1.392465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.888277"
                                 y3="-1.292951"
                                 z3="0.174478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.368094"
                                 y3="2.730068"
                                 z3="0.619529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.374546"
                                 y3="-1.161995"
                                 z3="-1.322049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.525913"
                                 y3="-2.454316"
                                 z3="1.637184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.562508"
                                 y3="-2.886376"
                                 z3="0.275651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.717054"
                                 y3="1.883042"
                                 z3="0.636501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.162226"
                                 y3="-0.570848"
                                 z3="0.428935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.855479"
                                 y3="-3.256891"
                                 z3="-0.834134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.792769"
                                 y3="-3.386975"
                                 z3="0.972335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.0288"
                                 y3="-4.317996"
                                 z3="0.039353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O2/c1-17(2,13-14-8-5-4-6-9-14)19-16-11-7-10-15(12-16)18-3/h4-12H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,19,15,13,14,17,9,10,18,12,11,4,7,16,8,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:39OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1;s7;s7;s8;s8;s9;s10;s13s14;s2s11;s12;s16s17;s2;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5819274 0.2408554 0.1851309</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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">19  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">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>
                     </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="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">1.13225 0.85945 0.93254 0.91908 1.04565 1.31728 1.09995 0.22500 0.44515 0.35956 1.13228 0.85939 0.94377 0.89059 1.16089 0.98259 1.30819 0.34984 0.15624 0.47528 1.17454 0.81386 0.75604 0.42842 0.84102 0.88190 0.76611 0.00449 -0.00693 -0.02625 1.17423 0.81404 0.72095 0.70999 0.87428 0.88978 0.92613 0.11389 0.13909 0.26185 1.17421 0.81422 0.72625 0.69599 0.92495 0.87962 0.92878 0.22493 0.14816 0.24135 1.17418 0.81422 0.72433 0.70888 0.93371 0.90994 0.89717 0.22867 0.17704 0.19369 1.17437 0.81390 0.75812 0.37582 0.87107 0.88752 0.83861 -0.05417 -0.13111 -0.02704 1.17441 0.81387 0.77301 0.30875 0.80099 0.93663 0.81340 -0.08058 -0.12193 0.19366 1.17436 0.81401 0.75246 0.53586 0.87497 0.90776 0.84752 0.14840 0.17726 0.23263 1.17435 0.81397 0.75341 0.54029 0.89425 0.89511 0.84277 0.21745 0.03445 0.20808 1.17424 0.81401 0.74484 0.52268 0.92448 0.92280 0.82861 0.14126 0.16299 0.28235 1.17430 0.81406 0.74839 0.53524 0.91310 0.93660 0.80192 0.02702 0.19805 0.25483 1.17439 0.81412 0.75556 0.50841 0.88314 0.89602 0.84245 0.18672 0.01130 0.15725 1.17438 0.81409 0.75421 0.51564 0.86988 0.91060 0.84300 0.05599 0.12640 0.18431 1.17438 0.81415 0.75435 0.52382 0.87450 0.91114 0.83760 0.10242 0.14339 0.11827 1.17444 0.81393 0.77895 0.29672 0.96111 0.78083 0.80714 -0.08739 -0.06193 0.19844 1.17439 0.81411 0.75574 0.50983 0.93518 0.93128 0.75358 0.05915 -0.00521 0.24644 1.17431 0.81410 0.74850 0.54667 0.92943 0.91775 0.79849 0.16402 0.05132 0.24584 1.17432 0.81428 0.75164 0.68118 0.85559 0.82503 0.97159 0.13847 0.14251 0.18339 0.51372 0.28453 0.50491 0.26152 0.51372 0.24499 0.51240 0.25858 0.51388 0.26311 0.51108 0.24418 0.51278 0.25351 0.51234 0.25747 0.52151 0.24038 0.51225 0.20127 0.51586 0.21188 0.51773 0.22910 0.52026 0.25351 0.52064 0.25051 0.52034 0.25036 0.51873 0.25314 0.51470 0.22740 0.51716 0.25911 0.51681 0.25905 0.51434 0.24108</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7343 -0.3711 -1.6229</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8195</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8569 -98.9762 -115.0127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5537 3.6916 -3.6716</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9083 10.9724 -5.0641 2.5537 3.6916 -3.6716</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.8030 -26.8405 17.6779 0.9301 12.7816 -12.1977 -11.5985 -0.3287 11.3233 9.9326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5210.4743 -1926.0676 -561.1561 185.0567 -50.2557 -25.8500 137.2159 -203.7273 135.7614 -1167.4559 -1015.0739 -438.6751 54.8910 -68.3183 -14.8355</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="0.213788"
                                 y3="1.184743"
                                 z3="0.492585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.496215"
                                 y3="-2.459708"
                                 z3="0.057605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.481522"
                                 y3="1.706765"
                                 z3="-0.752595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.966692"
                                 y3="1.810115"
                                 z3="-0.294729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.069912"
                                 y3="3.111358"
                                 z3="-1.078857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.289626"
                                 y3="0.743891"
                                 z3="-1.938167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.686006"
                                 y3="0.488245"
                                 z3="-0.069698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.556971"
                                 y3="0.743547"
                                 z3="0.406409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.671548"
                                 y3="0.033681"
                                 z3="-0.98385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.396319"
                                 y3="-0.316166"
                                 z3="1.065187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.802485"
                                 y3="-0.639655"
                                 z3="0.216957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.62305"
                                 y3="1.646505"
                                 z3="0.620213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.348358"
                                 y3="-1.191179"
                                 z3="-0.778364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.070209"
                                 y3="-1.540118"
                                 z3="1.273893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.048822"
                                 y3="-1.983965"
                                 z3="0.353016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.135894"
                                 y3="-1.11331"
                                 z3="0.230682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.949854"
                                 y3="1.151803"
                                 z3="0.627616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.21666"
                                 y3="-0.216398"
                                 z3="0.430712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.414594"
                                 y3="-3.427897"
                                 z3="-0.138306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.505802"
                                 y3="2.402482"
                                 z3="-1.058399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.962809"
                                 y3="2.404466"
                                 z3="0.638957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.145218"
                                 y3="3.063755"
                                 z3="-1.32514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.065572"
                                 y3="3.789383"
                                 z3="-0.217567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.458809"
                                 y3="3.540702"
                                 z3="-1.94992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.654793"
                                 y3="-0.267448"
                                 z3="-1.694158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.773295"
                                 y3="0.678534"
                                 z3="-2.228986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.861682"
                                 y3="1.11178"
                                 z3="-2.809744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.91493"
                                 y3="0.646401"
                                 z3="-1.861472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.633935"
                                 y3="0.024699"
                                 z3="1.772681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.946007"
                                 y3="-1.30624"
                                 z3="0.084289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.409106"
                                 y3="2.702665"
                                 z3="0.807148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.109316"
                                 y3="-1.521808"
                                 z3="-1.49478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.837884"
                                 y3="-2.144701"
                                 z3="2.158489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.57568"
                                 y3="-2.930689"
                                 z3="0.518758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.783541"
                                 y3="1.841962"
                                 z3="0.798118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.236223"
                                 y3="-0.612463"
                                 z3="0.439066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.829165"
                                 y3="-3.199078"
                                 z3="-1.050332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.736842"
                                 y3="-3.457432"
                                 z3="0.736972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.916091"
                                 y3="-4.400028"
                                 z3="-0.253194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O2/c1-17(2,13-14-8-5-4-6-9-14)19-16-11-7-10-15(12-16)18-3/h4-12H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,19,15,13,14,17,9,10,18,12,11,4,7,16,8,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:39OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1;s7;s7;s8;s8;s9;s10;s13s14;s2s11;s12;s16s17;s2;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.923977 0.000000 1.518696 5.817071 0.000000 2.401134 6.942541 1.557578 0.000000 2.490377 6.638364 1.543829 2.540835 0.000000 2.521177 5.345909 1.539329 2.578813 2.544127 0.000000 3.034811 6.850291 2.609768 1.521642 3.936268 3.049455 0.000000 1.416411 3.760741 2.535061 3.747714 3.166052 2.984452 4.277232 0.000000 4.312847 7.660186 3.609565 2.556784 4.845580 3.585042 1.419012 5.456569 0.000000 3.064843 6.350744 3.326113 2.560278 4.735730 3.818641 1.420901 4.145537 2.438679 0.000000 2.434821 2.491326 3.415027 4.524366 4.330247 3.306915 4.636905 1.417539 5.644498 4.295823 0.000000 2.456431 4.235556 3.395085 4.682907 3.398698 3.980415 5.477556 1.413355 6.692996 5.407786 2.462209 0.000000 5.298442 7.990327 4.832304 3.861865 6.174401 4.643592 2.466999 6.326117 1.414417 2.823966 6.255215 7.655651 0.000000 4.338197 6.741137 4.620628 3.860361 6.085394 4.823451 2.463150 5.232442 2.817065 1.412708 5.066665 6.557062 2.442781 0.000000 5.313195 7.565790 5.250666 4.376058 6.706455 5.179023 2.854431 6.234347 2.449579 2.453468 6.005288 7.600368 1.413596 1.415167 0.000000 3.726706 1.404484 4.690987 5.904138 5.381724 4.459516 6.045637 2.443726 7.009418 5.651302 1.415103 2.833959 7.552368 6.307628 7.238311 0.000000 3.738650 3.684253 4.674405 6.024086 4.669674 4.972206 6.705311 2.437519 7.869740 6.528424 2.826510 1.416049 8.736514 7.546218 8.595771 2.439431 0.000000 4.241463 2.385517 5.212647 6.547279 5.527050 5.180768 6.956561 2.827726 8.017940 6.644095 2.460300 2.458844 8.704688 7.453969 8.452723 1.418633 1.407811 0.000000 5.149565 1.464812 5.927023 6.830586 7.010280 5.287355 6.430941 4.293388 7.052560 5.854584 2.876662 5.135014 7.151930 5.970015 6.640940 2.452293 4.890533 3.726252 0.000000 3.359258 7.804522 2.162232 1.106676 2.671559 2.904541 2.162014 4.626430 2.641163 3.451471 5.426092 5.449254 4.048188 4.615435 4.859416 6.771356 6.788398 7.366647 7.684412 0.000000 2.499345 7.334787 2.148816 1.106813 2.753640 3.492652 2.167282 3.898920 3.342741 2.787731 4.860267 4.648113 4.541839 4.145989 4.867396 6.207915 6.043912 6.715514 7.333639 1.782095 0.000000 2.775315 6.160180 2.194428 3.509607 1.104176 2.795773 4.784105 2.924238 5.700795 5.447937 4.065133 2.824355 6.970136 6.761689 7.434631 4.881725 3.915968 4.824539 6.720226 3.719998 3.735260 0.000000 2.714131 7.198138 2.190106 2.745489 1.104488 3.505094 4.217351 3.507009 5.262657 4.892175 4.826472 3.538713 6.592628 6.297291 7.037286 5.872539 4.877993 5.899497 7.631949 2.930054 2.500227 1.794232 0.000000 3.459590 7.461722 2.190303 2.829894 1.105728 2.801948 4.220561 4.176090 4.853265 5.265002 5.223427 4.437502 6.236331 6.559506 6.979517 6.271901 5.637982 6.453156 7.752404 2.506100 3.202394 1.786262 1.793746 0.000000 2.764984 5.010543 2.194102 2.827676 3.510003 1.102586 2.708463 3.213470 3.113845 3.263322 3.135142 4.445648 3.915914 4.032772 4.319350 4.334720 5.348615 5.314954 4.672285 3.310431 3.780669 3.804357 4.357222 3.821758 0.000000 2.824224 4.742505 2.193526 3.539683 2.781399 1.103924 4.082340 2.750214 4.660776 4.678403 2.963020 3.532208 5.641937 5.653769 6.083457 3.852602 4.298219 4.442033 4.891582 3.885197 4.323217 2.577702 3.798275 3.128573 1.794536 0.000000 3.473807 6.322063 2.174946 2.834435 2.803952 1.105548 3.350344 4.040930 3.520162 4.405591 4.396160 4.918729 4.646185 5.346610 5.453856 5.493253 5.913369 6.168806 6.203163 2.726950 3.844093 3.168896 3.810870 2.607924 1.785946 1.788332 0.000000 4.783065 8.261709 3.760621 2.757635 4.750522 3.627426 2.178468 5.924054 1.097671 3.434829 6.217929 7.064287 2.176622 3.914707 3.441033 7.562262 8.264734 8.492425 7.722181 2.390479 3.626805 5.633503 5.234340 4.508833 3.389928 4.702718 3.230808 0.000000 2.529512 5.952496 3.245678 2.751840 4.534515 4.011833 2.171656 3.544760 3.427887 1.094516 3.830226 4.698975 3.918454 2.181817 3.447007 5.140438 5.810357 6.007369 5.653573 3.798555 2.656461 5.153256 4.538028 5.253662 3.614284 4.715464 4.772498 4.335496 0.000000 2.628278 2.799064 3.437501 4.282421 4.651410 3.133712 4.054061 2.163022 4.925254 3.621264 1.093385 3.437789 5.365418 4.195217 5.047756 2.203238 3.919219 3.464814 2.589928 5.193779 4.747442 4.595979 5.203824 5.440988 2.608547 3.052932 4.182102 5.588157 3.358299 0.000000 2.687463 5.328575 3.432251 4.599824 3.032470 4.319341 5.624294 2.173676 6.877900 5.680848 3.447813 1.093704 7.958592 6.945643 7.992220 3.927110 2.193469 3.453966 6.203040 5.265615 4.385300 2.504886 2.890507 4.065547 4.946269 3.998887 5.129413 7.165416 4.944688 4.328337 0.000000 6.293685 8.794585 5.691309 4.734757 6.961581 5.344099 3.455952 7.292855 2.178938 3.920122 7.175042 8.619796 1.096187 3.438582 2.180043 8.433717 9.680978 9.611735 7.879240 4.729562 5.465251 7.757278 7.435010 6.889366 4.632056 6.323423 5.167911 2.502428 5.014605 6.261539 8.925901 0.000000 4.813849 6.680849 5.372210 4.734747 6.823624 5.623183 3.452577 5.543150 3.913392 2.175737 5.250499 6.823587 3.437418 1.096361 2.179895 6.361307 7.699604 7.514663 5.874554 5.579921 4.875414 7.424876 6.967404 7.406945 4.809663 6.345172 6.260462 5.011025 2.510904 4.395811 7.270075 4.346698 0.000000 6.314782 8.098764 6.315414 5.472093 7.787184 6.157052 3.950476 7.149968 3.444237 3.447308 6.783872 8.531279 2.181765 2.184115 1.096055 7.928066 9.453218 9.202194 7.038671 5.934183 5.941837 8.488933 8.126661 8.057413 5.230985 7.013424 6.419833 4.347144 4.354366 5.772056 8.978033 2.514767 2.515240 0.000000 4.626870 4.550817 5.490345 6.838199 5.229981 5.867712 7.640667 3.430847 8.828014 7.501949 3.922100 2.176597 9.750734 8.564241 9.635688 3.430796 1.095639 2.166377 5.853223 7.542902 6.771631 4.386160 5.323342 6.157895 6.343227 5.157422 6.739316 9.174214 6.740640 5.014718 2.525635 10.697708 8.708055 10.509580 0.000000 5.334573 2.566215 6.284225 7.634744 6.546885 6.166518 8.014494 3.921317 9.043815 7.663910 3.441022 3.458963 9.678907 8.399661 9.386186 2.169252 2.191559 1.093822 4.027607 8.442230 7.808193 5.776100 6.922171 7.442407 6.274851 5.357509 7.121252 9.519497 7.027346 4.360407 4.372430 10.563941 8.396152 10.082359 2.521516 0.000000 4.920154 2.133834 5.430950 6.330204 6.551136 4.563391 5.911410 4.211944 6.380674 5.535460 2.856112 5.186584 6.501340 5.670806 6.164140 2.774701 5.122792 4.097560 1.107644 7.083042 6.973698 6.306059 7.288492 7.174170 3.896025 4.188073 5.377703 6.959906 5.509556 2.377008 6.214268 7.152153 5.761040 6.599706 6.128392 4.529561 0.000000 4.891748 2.133631 5.814540 6.521320 7.016045 5.377179 5.981694 4.217801 6.663316 5.201759 2.866111 5.181619 6.667968 5.203087 5.982678 2.776434 5.114140 4.092382 1.107398 7.453991 6.932451 6.864998 7.528358 7.811155 4.669722 5.179917 6.341073 7.452240 4.955812 2.383074 6.197068 7.456356 4.967101 6.338218 6.113075 4.519764 1.808238 0.000000 6.248863 2.048898 7.006148 7.899948 8.074861 6.290919 7.437229 5.360844 7.974248 6.829184 3.949882 6.116313 7.958941 6.807854 7.396950 3.329409 5.715534 4.434182 1.099881 8.736099 8.420258 7.745523 8.715391 8.793408 5.648523 5.855520 7.154547 8.643834 6.662216 3.683294 7.199278 8.615849 6.634074 7.673429 6.599627 4.495318 1.805303 1.805421 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5484587 0.2335009 0.1825195</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= 226 226 227 227 227 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11935 NPrTT= 60490 LenC2= 10736 LenP2D= 34472.</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= 230 RedAO= T EigKep= 6.46D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39.</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">-808.798191122161</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.926820052683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128628930522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.134579632764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207759580082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.136529119711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001949486947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.146641329648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010112209937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147064104089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000422774442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147077791992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013687903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147082945074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005153082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147112608914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029663840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147113182181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000573266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147113050695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000131486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147113391958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147113399384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147113400019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147113400146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.147113400178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-809.147113400</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.059174517434e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.699412224183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.676666522381e+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=359206063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180088 IEndB=      180088 NGot=   939524096 MDV=   586481114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481114 LenY=   586427773</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=  26565 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">-2.88887659e-01 -1.45994510e-01 -6.38481568e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005527033 -0.001009599 0.014457583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007720509 -0.011298566 -0.000395503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005863428 0.009441000 0.000573775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005562048 0.012807403 0.000625394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002959430 0.005869263 -0.002832282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000845873 -0.007806598 -0.005271188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438629 0.010156397 -0.000645097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001309273 0.000982749 0.001912010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001506961 0.000678175 -0.001859362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007741415 0.000022850 0.007010773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003554088 0.000416629 0.000982958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313346 0.002456993 0.000568335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009214406 -0.001950322 -0.006547270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002397879 -0.007676832 0.005324759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004576032 -0.009148199 0.001292912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013158939 0.002123455 -0.000496767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009628904 0.008820073 0.000093800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000930107 0.001015630 0.000250400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012480668 -0.004456807 0.000210563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159683 -0.002587447 -0.001859295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004444165 -0.000853403 -0.005286310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004104586 -0.002054203 -0.002118688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720688 0.002243919 0.004908769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004712273 0.001708440 -0.005607965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088127 -0.001531860 0.000933752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005203888 0.002241316 -0.000975996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003912717 0.003323141 -0.004092900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463258 0.005221754 -0.003616514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001181444 0.000913184 0.000934202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004934173 -0.003671915 -0.000230307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002003593 0.005116524 0.001477093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004513012 -0.001264819 -0.002762100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001555676 -0.003867950 0.003670457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003246562 -0.005153885 0.000497212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002825127 0.001994059 0.000466198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003671732 -0.003130621 0.000138090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007196018 -0.001789544 -0.005737593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007417241 -0.002486316 0.004724631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005933577 -0.005814069 -0.000718529</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014457583</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004843744</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158333755400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158391549632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057794231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158308976531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082573101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158303916244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005060287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158310512823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006596579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158310503364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158310580325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158310583606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158310583730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158310583769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-809.158310584</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.049462053729e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.654158154022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.654669305516e+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=359206063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180088 IEndB=      180088 NGot=   939524096 MDV=   586481114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481114 LenY=   586427773</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=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.790225 -18.763054 -9.967558 -9.963432 -9.955641 -9.948707 -9.909346 -9.906897 -9.902366 -9.901513 -9.900922 -9.900690 -9.900306 -9.898841 -9.898664 -9.896810 -9.894363 -9.887172 -9.884790 -0.965515 -0.936315 -0.775192 -0.768595 -0.732515 -0.682801 -0.679950 -0.668875 -0.667230 -0.629000 -0.625138 -0.613817 -0.555269 -0.539319 -0.537683 -0.523545 -0.500553 -0.465946 -0.452968 -0.436576 -0.435159 -0.423291 -0.412616 -0.409405 -0.404858 -0.399568 -0.389577 -0.382528 -0.368739 -0.367508 -0.363973 -0.352361 -0.338361 -0.338124 -0.332941 -0.326368 -0.323894 -0.320813 -0.310336 -0.308184 -0.293823 -0.290278 -0.287731 -0.279175 -0.260804 -0.221880 -0.214893 -0.213857 -0.211500 -0.189373 -0.035247 -0.033034 -0.032424 -0.023918 0.044448 0.057287 0.082739 0.088554 0.093780 0.096233 0.102306 0.108058 0.119349 0.123713 0.129321 0.134267 0.140201 0.145778 0.147829 0.150508 0.152725 0.160255 0.165230 0.166373 0.168332 0.169425 0.177156 0.183331 0.186712 0.193417 0.198622 0.207905 0.210562 0.224066 0.228196 0.235360 0.237618 0.243043 0.249295 0.264639 0.268080 0.276214 0.280660 0.289611 0.292489 0.295803 0.304658 0.307034 0.317845 0.322586 0.338461 0.341510 0.345882 0.347999 0.353176 0.358694 0.364852 0.368472 0.374337 0.381337 0.387009 0.389358 0.393524 0.400399 0.404783 0.408645 0.413913 0.418835 0.422711 0.423152 0.432265 0.438334 0.447735 0.455708 0.469151 0.485540 0.488447 0.502151 0.502280 0.515774 0.524872 0.541807 0.553551 0.586060 0.590942 0.606884 0.613697 0.621890 0.630351 0.640669 0.655728 0.657962 0.673690 0.677775 0.701229 0.715729 0.722689 0.756082 0.774181 0.777762 0.803630 0.830357 0.867572 0.895720 0.918180 0.923674 0.930449 0.937403 0.949402 0.971290 0.977117 0.991342 1.004064 1.023142 1.038839 1.049925 1.052010 1.060531 1.079101 1.080564 1.094157 1.105955 1.127623 1.135172 1.145907 1.166847 1.171851 1.177505 1.198018 1.212611 1.213073 1.255040 1.294770 1.299349 1.326324 1.359523 1.388481 1.439669 1.489142 1.515784 1.760186 1.822415 22.287294 22.335216 22.504828 22.513885 22.552214 22.560778 22.563651 22.570483 22.642107 22.643749 22.653135 22.660229 22.683399 22.695234 22.702179 22.783284 22.786892 41.553186 41.601102</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.116545 29.116828 15.962291 15.956915 15.956660 15.958339 15.955635 15.956100 15.955943 15.956199 15.953194 15.955926 15.955040 15.954733 15.955458 15.954424 15.954581 15.955491 15.955300 2.537929 2.464691 1.491844 1.552636 1.523488 1.595717 1.662145 1.647311 1.619669 1.624765 1.381377 1.505470 1.593857 1.493051 1.520580 1.518427 1.519815 1.369654 1.141083 1.328088 1.351204 1.352896 1.180027 1.187319 1.150014 1.334789 1.218109 1.229105 1.355192 1.208727 1.260599 1.144025 1.140584 1.178934 1.244213 1.291323 1.150849 1.403220 1.289115 1.352776 1.395328 1.417590 1.675492 1.903297 1.661517 1.279878 1.539941 1.384983 1.915852 1.699003 1.481913 1.403440 1.391757 1.620672 1.934728 2.036325 1.138559 1.259411 1.399094 1.281992 1.660329 1.412402 1.215838 1.223359 1.194528 1.158815 1.167240 1.189657 1.179587 1.178438 1.304562 1.168698 1.259040 1.431900 1.426554 1.261583 1.304997 1.451012 1.775777 1.603352 1.314659 1.288664 1.363441 1.235709 1.307968 1.479150 1.234957 1.217724 1.204436 1.218613 1.560098 1.297545 1.377968 1.218466 2.009105 1.342880 1.397973 1.627745 1.586592 1.359449 1.476042 1.708618 1.525118 1.671203 1.699728 1.793335 1.971233 1.816058 1.689016 1.615050 1.676592 1.770036 2.053699 2.024996 1.767189 1.907647 2.079713 2.202389 2.031695 1.838166 1.972115 1.903943 1.985808 2.177945 1.815890 1.819853 2.023277 1.859160 1.874885 1.968452 2.045462 1.882384 1.979979 2.123099 2.054821 2.466366 2.348839 2.533294 2.622231 2.357306 2.010130 2.190110 1.970007 2.072140 2.013948 2.800989 2.583122 2.448343 2.486586 2.444024 2.666050 2.885965 2.911610 2.896001 2.958633 2.875295 2.955701 2.915663 2.882125 2.930114 3.064676 2.888387 2.991917 2.951044 3.045747 2.684738 2.735996 2.713441 2.829748 2.848166 2.943519 2.741293 2.872074 2.689899 2.807001 2.637640 2.600889 2.639331 2.779945 2.758354 2.733858 2.689426 2.758728 2.764283 2.790556 2.884318 2.864838 2.975280 2.985486 2.954752 5.374311 5.467959 57.407445 57.408214 57.416626 57.391090 57.405882 57.406371 57.405478 57.407260 57.390789 57.399256 57.390953 57.392108 57.395144 57.393395 57.394734 57.382726 57.382281 105.842246 105.840352</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.049462053729D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3339.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T11:12:42.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.335905 -0.259054 0.366800 -0.624239 -0.758458 -0.761833 0.492921 0.387812 -0.465243 -0.374148 -0.518260 -0.403497 -0.229362 -0.248515 -0.254011 0.337758 -0.174484 -0.390425 -0.538004 0.201753 0.233567 0.241287 0.229012 0.223011 0.244735 0.233706 0.230194 0.238107 0.286482 0.272265 0.253178 0.226232 0.228848 0.229301 0.228126 0.257896 0.223726 0.224137 0.244584</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.94871 -9.90935 -9.90690 -9.90237 -9.90151 -9.90092 -9.90069 -9.90031 -9.89884 -9.89866 -9.89681 -9.89436 -9.88717 -9.88479 -0.96551 -0.93632 -0.77519 -0.76860 -0.73252 -0.68280 -0.67995 -0.66887 -0.66723 -0.62900 -0.62514 -0.61382 -0.55527 -0.53932 -0.53768 -0.52354 -0.50055 -0.46595 -0.45297 -0.43658 -0.43516 -0.42329 -0.41262 -0.40940 -0.40486 -0.39957 -0.38958 -0.38253 -0.36874 -0.36751 -0.36397 -0.35236 -0.33836 -0.33812 -0.33294 -0.32637 -0.32389 -0.32081 -0.31034 -0.30818 -0.29382 -0.29028 -0.28773 -0.27918 -0.26080 -0.22188 -0.21489 -0.21386 -0.21150 -0.18937</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.03525 -0.03303 -0.03242 -0.02392 0.04445 0.05729 0.08274 0.08855 0.09378 0.09623 0.10231 0.10806 0.11935 0.12371 0.12932 0.13427 0.14020 0.14578 0.14783 0.15051 0.15272 0.16026 0.16523 0.16637 0.16833 0.16942 0.17716 0.18333 0.18671 0.19342 0.19862 0.20790 0.21056 0.22407 0.22820 0.23536 0.23762 0.24304 0.24930 0.26464 0.26808 0.27621 0.28066 0.28961 0.29249 0.29580 0.30466 0.30703 0.31784 0.32259 0.33846 0.34151 0.34588 0.34800 0.35318 0.35869 0.36485 0.36847 0.37434 0.38134 0.38701 0.38936 0.39352 0.40040 0.40478 0.40865 0.41391 0.41883 0.42271 0.42315 0.43226 0.43833 0.44773 0.45571 0.46915 0.48554 0.48845 0.50215 0.50228 0.51577 0.52487 0.54181 0.55355 0.58606 0.59094 0.60688 0.61370 0.62189 0.63035 0.64067 0.65573 0.65796 0.67369 0.67777 0.70123 0.71573 0.72269 0.75608 0.77418 0.77776 0.80363 0.83036 0.86757 0.89572 0.91818 0.92367 0.93045 0.93740 0.94940 0.97129 0.97712 0.99134 1.00406 1.02314 1.03884 1.04992 1.05201 1.06053 1.07910 1.08056 1.09416 1.10596 1.12762 1.13517 1.14591 1.16685 1.17185 1.17751 1.19802 1.21261 1.21307 1.25504 1.29477 1.29935 1.32632 1.35952 1.38848 1.43967 1.48914 1.51578 1.76019 1.82242 22.28729 22.33522 22.50483 22.51389 22.55221 22.56078 22.56365 22.57048 22.64211 22.64375 22.65313 22.66023 22.68340 22.69523 22.70218 22.78328 22.78689 41.55319 41.60110</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">1.13233 0.85940 0.93701 0.92921 1.02833 1.30706 1.09103 0.24238 0.44610 0.36980 1.13233 0.85936 0.94564 0.90161 1.14590 0.97798 1.30434 0.34609 0.18091 0.47396 1.17462 0.81386 0.75374 0.45906 0.83307 0.86915 0.75153 0.01632 0.00097 -0.00181 1.17426 0.81406 0.72174 0.70661 0.86489 0.88563 0.93011 0.10186 0.14181 0.25439 1.17424 0.81425 0.72542 0.70010 0.92190 0.87023 0.92258 0.22033 0.14288 0.22693 1.17422 0.81425 0.72405 0.70978 0.92944 0.90963 0.88320 0.21909 0.18280 0.18073 1.17442 0.81395 0.75627 0.39940 0.83529 0.86634 0.87228 0.02128 -0.09090 -0.12590 1.17446 0.81391 0.77021 0.34330 0.78692 0.92532 0.81065 -0.06919 -0.10138 0.19199 1.17440 0.81404 0.75202 0.55140 0.84100 0.88692 0.88093 0.16087 0.15787 0.21435 1.17440 0.81401 0.75435 0.55667 0.84923 0.87841 0.88100 0.20140 0.07586 0.18548 1.17429 0.81405 0.74488 0.54009 0.91803 0.91450 0.81831 0.12569 0.14725 0.28200 1.17435 0.81408 0.74865 0.54763 0.90408 0.92876 0.79617 0.02341 0.19108 0.25689 1.17442 0.81415 0.75484 0.52024 0.84567 0.87806 0.87953 0.19974 0.05612 0.10951 1.17442 0.81413 0.75441 0.52523 0.83293 0.88637 0.88427 0.10717 0.10706 0.15505 1.17442 0.81417 0.75435 0.53553 0.84009 0.89369 0.86878 0.14904 0.16282 0.05336 1.17448 0.81398 0.77661 0.31890 0.95143 0.76844 0.80538 -0.09000 -0.05216 0.19809 1.17442 0.81415 0.75552 0.51985 0.92767 0.91858 0.75685 0.06025 0.00470 0.24669 1.17434 0.81413 0.74835 0.55463 0.92670 0.90805 0.79529 0.15639 0.05024 0.24569 1.17435 0.81432 0.74834 0.68764 0.83415 0.84083 0.95985 0.13488 0.15435 0.18757 0.51295 0.28787 0.50924 0.26163 0.51047 0.25025 0.50958 0.26544 0.50922 0.27764 0.50943 0.24954 0.50951 0.25853 0.50891 0.27704 0.51711 0.25517 0.51292 0.21976 0.51120 0.22771 0.51336 0.24108 0.51647 0.26103 0.51649 0.25939 0.51622 0.25816 0.51588 0.25787 0.51153 0.23723 0.51177 0.26708 0.51155 0.26445 0.51314 0.24260</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.342647 -0.268119 0.329481 -0.595356 -0.718861 -0.727174 0.477572 0.353815 -0.433809 -0.370812 -0.479074 -0.385099 -0.232289 -0.241045 -0.246251 0.334832 -0.178674 -0.373816 -0.536279 0.199180 0.229125 0.239282 0.224981 0.213148 0.241027 0.231964 0.214051 0.227720 0.267319 0.261098 0.245563 0.222496 0.224130 0.225621 0.226256 0.251241 0.221153 0.223996 0.244258</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">-3.44170285e-01 -6.44827932e-02 -6.83761018e-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">-0.8748 -0.1639 -1.7379</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9526</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.7043 -99.4553 -113.1274</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4703 3.8202 -2.7758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6086 10.6404 -3.0318 4.4703 3.8202 -2.7758</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.7053 -23.7764 14.1974 -3.9864 11.6847 -9.6298 -19.1444 0.0050 7.7086 12.3493</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5405.3272 -1965.9425 -642.2656 224.1013 -2.0860 -27.5292 137.6666 -158.2865 111.8725 -1199.0779 -1026.0982 -454.8314 57.4665 -59.5412 -5.0345</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">-809.1583106</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.799E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.376E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.6568281,7.9108668,-2.2540387,3.3235713,2.8402054,-2.0637189</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3441703 -0.0644828 -0.683761</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="0.2137884"
                        y3="1.18474276"
                        z3="0.49258502">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044224 -0.000039429 -0.000017231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003240 -0.000025095 0.000009600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017713 0.000036948 0.000044482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011508 -0.000008140 -0.000003189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010377 0.000026306 0.000007922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007016 -0.000041115 -0.000033880</array>
                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001559 -0.000000711 -0.000002671</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001458 -0.000000303 0.000001381</array>
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                        id="a2"
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                        y3="-4.40002827"
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O2/c1-17(2,13-14-8-5-4-6-9-14)19-16-11-7-10-15(12-16)18-3/h4-12H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,19,15,13,14,17,9,10,18,12,11,4,7,16,8,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:39OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1;s7;s7;s8;s8;s9;s10;s13s14;s2s11;s12;s16s17;s2;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271814</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H20O2)]</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>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <formula concise="C17H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H20O2/c1-17(2,13-14-8-5-4-6-9-14)19-16-11-7-10-15(12-16)18-3/h4-12H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,19,15,13,14,17,9,10,18,12,11,4,7,16,8,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:39OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1;s7;s7;s8;s8;s9;s10;s13s14;s2s11;s12;s16s17;s2;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/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-26401.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=000271814-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">000271814</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000332 0.000069 0.098541 0.027778</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">-1.563940e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1385.3843546590</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="0.213788"
                                 y3="1.184743"
                                 z3="0.492585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.496215"
                                 y3="-2.459708"
                                 z3="0.057605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.481522"
                                 y3="1.706765"
                                 z3="-0.752595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.966692"
                                 y3="1.810115"
                                 z3="-0.294729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.069912"
                                 y3="3.111358"
                                 z3="-1.078857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.289626"
                                 y3="0.743891"
                                 z3="-1.938167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.686006"
                                 y3="0.488245"
                                 z3="-0.069698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.556971"
                                 y3="0.743547"
                                 z3="0.406409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.671548"
                                 y3="0.033681"
                                 z3="-0.98385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.396319"
                                 y3="-0.316166"
                                 z3="1.065187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.802485"
                                 y3="-0.639655"
                                 z3="0.216957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.62305"
                                 y3="1.646505"
                                 z3="0.620213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.348358"
                                 y3="-1.191179"
                                 z3="-0.778364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.070209"
                                 y3="-1.540118"
                                 z3="1.273893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.048822"
                                 y3="-1.983965"
                                 z3="0.353016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.135894"
                                 y3="-1.11331"
                                 z3="0.230682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.949854"
                                 y3="1.151803"
                                 z3="0.627616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.21666"
                                 y3="-0.216398"
                                 z3="0.430712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.414594"
                                 y3="-3.427897"
                                 z3="-0.138306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.505802"
                                 y3="2.402482"
                                 z3="-1.058399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.962809"
                                 y3="2.404466"
                                 z3="0.638957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.145218"
                                 y3="3.063755"
                                 z3="-1.32514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.065572"
                                 y3="3.789383"
                                 z3="-0.217567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.458809"
                                 y3="3.540702"
                                 z3="-1.94992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.654793"
                                 y3="-0.267448"
                                 z3="-1.694158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.773295"
                                 y3="0.678534"
                                 z3="-2.228986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.861682"
                                 y3="1.11178"
                                 z3="-2.809744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.91493"
                                 y3="0.646401"
                                 z3="-1.861472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.633935"
                                 y3="0.024699"
                                 z3="1.772681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.946007"
                                 y3="-1.30624"
                                 z3="0.084289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.409106"
                                 y3="2.702665"
                                 z3="0.807148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.109316"
                                 y3="-1.521808"
                                 z3="-1.49478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.837884"
                                 y3="-2.144701"
                                 z3="2.158489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.57568"
                                 y3="-2.930689"
                                 z3="0.518758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.783541"
                                 y3="1.841962"
                                 z3="0.798118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.236223"
                                 y3="-0.612463"
                                 z3="0.439066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.829165"
                                 y3="-3.199078"
                                 z3="-1.050332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.736842"
                                 y3="-3.457432"
                                 z3="0.736972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.916091"
                                 y3="-4.400028"
                                 z3="-0.253194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O2/c1-17(2,13-14-8-5-4-6-9-14)19-16-11-7-10-15(12-16)18-3/h4-12H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,19,15,13,14,17,9,10,18,12,11,4,7,16,8,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:39OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1;s7;s7;s8;s8;s9;s10;s13s14;s2s11;s12;s16s17;s2;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.923978 0.000000 1.518696 5.817071 0.000000 2.401134 6.942541 1.557579 0.000000 2.490377 6.638364 1.543829 2.540836 0.000000 2.521177 5.345909 1.539328 2.578812 2.544127 0.000000 3.034811 6.850291 2.609768 1.521641 3.936268 3.049454 0.000000 1.416411 3.760741 2.535061 3.747714 3.166053 2.984453 4.277232 0.000000 4.312846 7.660186 3.609564 2.556783 4.845580 3.585041 1.419012 5.456569 0.000000 3.064842 6.350744 3.326113 2.560278 4.735730 3.818640 1.420901 4.145538 2.438679 0.000000 2.434822 2.491326 3.415026 4.524366 4.330247 3.306915 4.636904 1.417539 5.644498 4.295823 0.000000 2.456432 4.235555 3.395085 4.682907 3.398698 3.980415 5.477556 1.413354 6.692995 5.407786 2.462208 0.000000 5.298442 7.990328 4.832304 3.861865 6.174401 4.643592 2.467000 6.326117 1.414418 2.823966 6.255215 7.655651 0.000000 4.338196 6.741137 4.620628 3.860361 6.085394 4.823450 2.463149 5.232442 2.817065 1.412708 5.066665 6.557062 2.442782 0.000000 5.313194 7.565790 5.250666 4.376058 6.706456 5.179022 2.854431 6.234347 2.449580 2.453468 6.005287 7.600367 1.413595 1.415167 0.000000 3.726707 1.404484 4.690987 5.904139 5.381724 4.459517 6.045637 2.443726 7.009418 5.651302 1.415103 2.833959 7.552368 6.307628 7.238311 0.000000 3.738651 3.684252 4.674405 6.024086 4.669674 4.972205 6.705311 2.437518 7.869739 6.528423 2.826510 1.416049 8.736513 7.546217 8.595770 2.439431 0.000000 4.241463 2.385517 5.212647 6.547279 5.527050 5.180768 6.956560 2.827725 8.017939 6.644095 2.460301 2.458843 8.704688 7.453969 8.452723 1.418633 1.407811 0.000000 5.149565 1.464812 5.927022 6.830586 7.010280 5.287355 6.430940 4.293388 7.052559 5.854584 2.876662 5.135013 7.151930 5.970015 6.640940 2.452293 4.890533 3.726251 0.000000 3.359257 7.804522 2.162232 1.106675 2.671559 2.904540 2.162014 4.626430 2.641163 3.451471 5.426091 5.449253 4.048189 4.615435 4.859416 6.771356 6.788397 7.366646 7.684412 0.000000 2.499345 7.334787 2.148817 1.106814 2.753640 3.492652 2.167281 3.898921 3.342740 2.787731 4.860267 4.648113 4.541839 4.145989 4.867396 6.207915 6.043912 6.715514 7.333638 1.782095 0.000000 2.775315 6.160180 2.194428 3.509607 1.104176 2.795773 4.784105 2.924238 5.700795 5.447937 4.065133 2.824355 6.970137 6.761689 7.434631 4.881726 3.915967 4.824539 6.720226 3.719997 3.735260 0.000000 2.714131 7.198138 2.190107 2.745490 1.104488 3.505094 4.217351 3.507009 5.262656 4.892175 4.826471 3.538713 6.592628 6.297291 7.037286 5.872539 4.877992 5.899496 7.631948 2.930054 2.500227 1.794231 0.000000 3.459590 7.461722 2.190303 2.829894 1.105727 2.801948 4.220561 4.176090 4.853265 5.265002 5.223427 4.437502 6.236332 6.559505 6.979517 6.271901 5.637982 6.453156 7.752404 2.506100 3.202395 1.786262 1.793746 0.000000 2.764984 5.010543 2.194101 2.827675 3.510003 1.102585 2.708462 3.213470 3.113844 3.263322 3.135142 4.445648 3.915914 4.032772 4.319350 4.334720 5.348615 5.314954 4.672285 3.310430 3.780669 3.804356 4.357222 3.821757 0.000000 2.824225 4.742505 2.193526 3.539683 2.781398 1.103924 4.082340 2.750215 4.660776 4.678403 2.963021 3.532208 5.641938 5.653769 6.083457 3.852602 4.298219 4.442033 4.891583 3.885196 4.323217 2.577701 3.798274 3.128572 1.794536 0.000000 3.473807 6.322063 2.174946 2.834435 2.803952 1.105548 3.350344 4.040930 3.520161 4.405591 4.396161 4.918729 4.646185 5.346611 5.453856 5.493253 5.913368 6.168806 6.203163 2.726949 3.844094 3.168896 3.810870 2.607924 1.785947 1.788332 0.000000 4.783065 8.261709 3.760621 2.757634 4.750523 3.627425 2.178468 5.924055 1.097671 3.434829 6.217929 7.064287 2.176622 3.914707 3.441033 7.562262 8.264733 8.492425 7.722181 2.390479 3.626805 5.633502 5.234340 4.508833 3.389927 4.702718 3.230808 0.000000 2.529511 5.952496 3.245677 2.751840 4.534515 4.011832 2.171656 3.544760 3.427887 1.094516 3.830225 4.698974 3.918454 2.181817 3.447007 5.140437 5.810356 6.007368 5.653572 3.798555 2.656460 5.153256 4.538028 5.253661 3.614283 4.715463 4.772498 4.335495 0.000000 2.628278 2.799064 3.437501 4.282422 4.651411 3.133713 4.054061 2.163022 4.925254 3.621264 1.093385 3.437789 5.365418 4.195217 5.047756 2.203238 3.919219 3.464814 2.589928 5.193779 4.747442 4.595980 5.203824 5.440989 2.608548 3.052933 4.182103 5.588157 3.358298 0.000000 2.687463 5.328575 3.432251 4.599825 3.032470 4.319341 5.624294 2.173676 6.877900 5.680848 3.447813 1.093705 7.958592 6.945643 7.992219 3.927111 2.193470 3.453966 6.203040 5.265615 4.385299 2.504885 2.890507 4.065546 4.946269 3.998887 5.129413 7.165416 4.944688 4.328337 0.000000 6.293685 8.794585 5.691309 4.734756 6.961582 5.344099 3.455952 7.292855 2.178938 3.920122 7.175042 8.619796 1.096186 3.438582 2.180043 8.433717 9.680977 9.611735 7.879240 4.729563 5.465251 7.757278 7.435010 6.889367 4.632056 6.323423 5.167912 2.502429 5.014605 6.261539 8.925901 0.000000 4.813848 6.680850 5.372210 4.734746 6.823624 5.623182 3.452577 5.543150 3.913392 2.175736 5.250498 6.823587 3.437418 1.096360 2.179894 6.361307 7.699604 7.514663 5.874554 5.579921 4.875413 7.424876 6.967403 7.406945 4.809663 6.345172 6.260462 5.011024 2.510904 4.395811 7.270075 4.346697 0.000000 6.314782 8.098764 6.315414 5.472093 7.787184 6.157051 3.950476 7.149968 3.444238 3.447308 6.783871 8.531278 2.181764 2.184115 1.096055 7.928066 9.453217 9.202194 7.038670 5.934183 5.941837 8.488934 8.126661 8.057413 5.230985 7.013424 6.419834 4.347144 4.354366 5.772056 8.978033 2.514766 2.515240 0.000000 4.626870 4.550817 5.490344 6.838200 5.229981 5.867712 7.640667 3.430846 8.828013 7.501949 3.922100 2.176597 9.750734 8.564241 9.635687 3.430795 1.095639 2.166376 5.853223 7.542901 6.771631 4.386160 5.323341 6.157894 6.343227 5.157421 6.739316 9.174213 6.740639 5.014718 2.525635 10.697708 8.708054 10.509579 0.000000 5.334573 2.566214 6.284225 7.634745 6.546885 6.166518 8.014494 3.921317 9.043814 7.663910 3.441021 3.458963 9.678907 8.399660 9.386186 2.169252 2.191559 1.093822 4.027607 8.442230 7.808193 5.776099 6.922171 7.442407 6.274851 5.357509 7.121252 9.519497 7.027345 4.360407 4.372431 10.563941 8.396152 10.082359 2.521516 0.000000 4.920155 2.133834 5.430950 6.330204 6.551136 4.563390 5.911410 4.211944 6.380673 5.535460 2.856113 5.186584 6.501340 5.670806 6.164140 2.774701 5.122792 4.097561 1.107645 7.083042 6.973698 6.306059 7.288492 7.174170 3.896025 4.188074 5.377703 6.959905 5.509556 2.377008 6.214269 7.152153 5.761041 6.599706 6.128392 4.529562 0.000000 4.891749 2.133632 5.814540 6.521321 7.016045 5.377179 5.981694 4.217802 6.663316 5.201759 2.866111 5.181618 6.667969 5.203087 5.982678 2.776434 5.114140 4.092382 1.107399 7.453991 6.932451 6.864999 7.528358 7.811156 4.669723 5.179917 6.341074 7.452240 4.955811 2.383074 6.197069 7.456355 4.967101 6.338218 6.113075 4.519764 1.808238 0.000000 6.248863 2.048898 7.006147 7.899948 8.074861 6.290919 7.437229 5.360844 7.974247 6.829184 3.949882 6.116312 7.958941 6.807853 7.396950 3.329409 5.715533 4.434182 1.099881 8.736099 8.420258 7.745522 8.715391 8.793408 5.648523 5.855521 7.154547 8.643833 6.662215 3.683293 7.199278 8.615848 6.634074 7.673428 6.599626 4.495318 1.805303 1.805421 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20O2</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="0.168053"
                                 y3="-1.103367"
                                 z3="-0.721399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.493401"
                                 y3="2.324591"
                                 z3="0.477235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.620376"
                                 y3="-1.787108"
                                 z3="0.381921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.073476"
                                 y3="-1.771565"
                                 z3="-0.178714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.123065"
                                 y3="-3.242019"
                                 z3="0.520936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.487136"
                                 y3="-1.023513"
                                 z3="1.711847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.746847"
                                 y3="-0.408461"
                                 z3="-0.24125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.511837"
                                 y3="-0.723822"
                                 z3="-0.483888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.781134"
                                 y3="-0.067686"
                                 z3="0.66854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.364202"
                                 y3="0.550336"
                                 z3="-1.217596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.774497"
                                 y3="0.60555"
                                 z3="-0.067719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.569708"
                                 y3="-1.617166"
                                 z3="-0.767465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.41555"
                                 y3="1.195248"
                                 z3="0.612935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.99551"
                                 y3="1.812772"
                                 z3="-1.276333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.023571"
                                 y3="2.141711"
                                 z3="-0.361135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.115933"
                                 y3="1.032746"
                                 z3="0.0757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.904596"
                                 y3="-1.169936"
                                 z3="-0.614971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.187666"
                                 y3="0.142797"
                                 z3="-0.192439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.422661"
                                 y3="3.285599"
                                 z3="0.752285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.675406"
                                 y3="-2.45616"
                                 z3="0.448774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.020176"
                                 y3="-2.215958"
                                 z3="-1.190994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.934128"
                                 y3="-3.26713"
                                 z3="0.838611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.215473"
                                 y3="-3.775662"
                                 z3="-0.441654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.718233"
                                 y3="-3.782348"
                                 z3="1.28018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.812804"
                                 y3="0.024424"
                                 z3="1.604788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.555112"
                                 y3="-1.037503"
                                 z3="2.075402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.124214"
                                 y3="-1.501832"
                                 z3="2.478384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.096147"
                                 y3="-0.799288"
                                 z3="1.423791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.563851"
                                 y3="0.297413"
                                 z3="-1.920045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.925936"
                                 y3="1.271113"
                                 z3="0.11245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.345568"
                                 y3="-2.624909"
                                 z3="-1.12858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.215301"
                                 y3="1.436651"
                                 z3="1.322687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.691238"
                                 y3="2.537758"
                                 z3="-2.040413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.517189"
                                 y3="3.119041"
                                 z3="-0.411168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.732436"
                                 y3="-1.852267"
                                 z3="-0.83752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.213969"
                                 y3="0.502595"
                                 z3="-0.075423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.772595"
                                 y3="2.938885"
                                 z3="1.579377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.80584"
                                 y3="3.470346"
                                 z3="-0.148676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.936613"
                                 y3="4.212146"
                                 z3="1.047413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O2/c1-17(2,13-14-8-5-4-6-9-14)19-16-11-7-10-15(12-16)18-3/h4-12H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,19,15,13,14,17,9,10,18,12,11,4,7,16,8,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:39OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1;s7;s7;s8;s8;s9;s10;s13s14;s2s11;s12;s16s17;s2;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5484587 0.2335009 0.1825196</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= 11935 NPrTT= 60490 LenC2= 10736 LenP2D= 34472.</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= 230 RedAO= T EigKep= 6.46D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39.</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">-808.829324095850</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.947304222516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117980126666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.145026196197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197721973681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.148365902933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003339706736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.157854924606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009489021673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158373236424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000518311818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158390741767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017505343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158395845918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005104151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158290023321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000105822597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158290287216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158290308394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158290526672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158290534562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158290535276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158290535366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.158290535372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-809.158290535</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.049463428563e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.654158363665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.654669375614e+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=359206447.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180472 IEndB=      180472 NGot=   939524096 MDV=   586480730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480730 LenY=   586427389</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=  26565 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523472 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=359037408.</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= 26565 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.74D+02 9.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.16D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.91D-01 6.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 9.74D-05 7.84D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.22D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.73D-12 2.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.04D-15 3.46D-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 540 with 120 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 185.85 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">216.129 -12.509 210.783 -18.893 2.496 130.641</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">361.819 -18.999 395.024 -46.557 9.657 241.431</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">PT3364.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T11:26:51.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.79021 -18.76304 -9.96756 -9.96343 -9.95565 -9.94871 -9.90935 -9.90690 -9.90236 -9.90150 -9.90093 -9.90068 -9.90030 -9.89885 -9.89867 -9.89681 -9.89436 -9.88717 -9.88479 -0.96551 -0.93631 -0.77519 -0.76859 -0.73252 -0.68280 -0.67995 -0.66888 -0.66723 -0.62900 -0.62514 -0.61381 -0.55527 -0.53932 -0.53768 -0.52354 -0.50055 -0.46594 -0.45295 -0.43658 -0.43516 -0.42329 -0.41261 -0.40940 -0.40486 -0.39957 -0.38958 -0.38253 -0.36874 -0.36751 -0.36398 -0.35236 -0.33837 -0.33813 -0.33294 -0.32637 -0.32390 -0.32082 -0.31034 -0.30818 -0.29382 -0.29028 -0.28773 -0.27917 -0.26080 -0.22188 -0.21489 -0.21386 -0.21149 -0.18937</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.03524 -0.03303 -0.03243 -0.02392 0.04445 0.05729 0.08274 0.08855 0.09379 0.09624 0.10231 0.10806 0.11935 0.12372 0.12932 0.13427 0.14021 0.14579 0.14784 0.15051 0.15272 0.16025 0.16524 0.16638 0.16833 0.16943 0.17716 0.18333 0.18671 0.19342 0.19863 0.20790 0.21057 0.22405 0.22820 0.23537 0.23762 0.24303 0.24929 0.26464 0.26807 0.27622 0.28065 0.28961 0.29249 0.29581 0.30460 0.30703 0.31785 0.32259 0.33847 0.34152 0.34589 0.34800 0.35318 0.35871 0.36484 0.36847 0.37432 0.38128 0.38700 0.38935 0.39351 0.40040 0.40479 0.40865 0.41394 0.41884 0.42270 0.42319 0.43228 0.43836 0.44775 0.45572 0.46916 0.48556 0.48845 0.50217 0.50228 0.51577 0.52488 0.54181 0.55353 0.58606 0.59095 0.60690 0.61368 0.62191 0.63035 0.64069 0.65574 0.65796 0.67371 0.67776 0.70122 0.71573 0.72267 0.75611 0.77416 0.77777 0.80360 0.83036 0.86758 0.89573 0.91818 0.92367 0.93046 0.93739 0.94939 0.97127 0.97712 0.99135 1.00406 1.02315 1.03882 1.04992 1.05201 1.06054 1.07910 1.08053 1.09415 1.10595 1.12762 1.13515 1.14591 1.16685 1.17184 1.17750 1.19801 1.21261 1.21307 1.25503 1.29477 1.29934 1.32631 1.35951 1.38847 1.43967 1.48912 1.51578 1.76020 1.82244 22.28729 22.33522 22.50483 22.51389 22.55221 22.56078 22.56365 22.57048 22.64211 22.64375 22.65314 22.66023 22.68340 22.69523 22.70218 22.78328 22.78689 41.55320 41.60111</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.342690 -0.268155 0.329515 -0.595337 -0.718804 -0.727252 0.477338 0.353899 -0.433705 -0.370684 -0.479302 -0.385184 -0.232211 -0.241080 -0.246292 0.334962 -0.178715 -0.373767 -0.536238 0.199198 0.229154 0.239227 0.224979 0.213125 0.241034 0.231978 0.214080 0.227718 0.267315 0.261182 0.245593 0.222446 0.224158 0.225633 0.226285 0.251230 0.221147 0.223983 0.244237</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.342690 -0.268155 0.329515 -0.166985 -0.041474 -0.040160 0.477338 0.353899 -0.205987 -0.103369 -0.218121 -0.139592 -0.009765 -0.016921 -0.020659 0.334962 0.047570 -0.122537 0.153129</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">-3.87678559e-01 -2.96809285e-02 6.62583704e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16128795e+02 -1.25093886e+01 2.10783172e+02 -1.88925281e+01 2.49645081e+00 1.30640814e+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">-8.3496 -5.5978 0.0005 0.0006 0.0008 5.3000 10.3036 25.2674 42.4698</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">8.0312 24.9118 42.3648 65.8577 85.5780 97.5516 109.6656 180.1124 196.4206 201.6296 220.0035 241.5580 253.5051 265.1551 269.3944 274.6383 336.5195 358.4373 392.8495 405.8588 411.4410 434.6028 459.2954 464.5893 499.9603 534.6859 538.9808 602.9963 616.8432 639.3078 677.8380 703.3184 705.6954 732.3267 760.0544 789.6617 815.0809 823.1652 855.7936 866.2891 885.1975 890.1630 915.1744 925.1368 926.2289 966.4767 968.3081 977.8374 980.9146 990.3934 994.0528 998.3140 1002.5115 1028.1058 1073.0493 1074.8289 1110.3216 1112.0412 1134.0246 1155.5167 1167.2323 1170.4358 1177.0922 1188.6169 1216.5571 1223.0502 1247.2855 1263.3551 1283.8151 1324.1118 1332.8369 1376.4021 1381.6984 1382.0991 1393.2453 1415.5495 1438.7924 1440.7452 1449.3049 1459.7610 1463.2619 1465.7403 1466.6137 1475.1773 1479.3748 1482.9998 1485.9622 1588.2962 1590.5544 1602.5485 1613.3499 2959.3355 2981.5563 2988.9315 2993.5194 3046.7442 3050.5493 3076.3032 3083.9296 3090.1696 3101.1020 3110.1237 3121.9081 3124.6760 3135.8771 3136.3754 3153.1020 3165.4437 3166.7059 3171.0152 3177.2423</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.5873 4.0530 3.9820 3.7568 3.8154 3.5557 3.7876 2.5714 1.9467 2.7586 1.2480 2.1823 2.5310 1.4865 2.0889 2.5117 2.8612 2.1958 2.5449 2.8390 4.2051 3.2372 3.0262 4.6810 3.3050 4.7960 4.7918 4.4936 6.2376 4.8279 4.3166 2.1941 1.9267 2.5607 3.1999 1.4184 3.0125 2.9517 1.2575 1.6608 1.6263 1.6682 1.6464 2.2075 2.0013 1.5327 1.4537 1.3930 5.3867 5.6578 1.3264 1.3808 4.4542 2.1833 1.5464 1.5818 1.5802 1.2624 1.6633 1.3212 1.2198 1.0573 2.4816 1.1292 2.4222 2.0665 3.9673 2.3643 1.3584 1.5047 1.3127 1.2528 7.0653 7.8632 1.2221 2.1749 2.0863 1.3971 1.0883 1.0807 1.0592 1.1376 1.3736 1.0720 1.4257 1.9339 1.1487 6.8886 6.0133 6.5578 6.1155 1.0329 1.0358 1.0411 1.0541 1.1038 1.1017 1.0989 1.0982 1.1007 1.1000 1.0869 1.0866 1.0995 1.0929 1.0875 1.0967 1.0990 1.0923 1.0916 1.0980</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0002 0.0015 0.0042 0.0096 0.0165 0.0199 0.0268 0.0491 0.0443 0.0661 0.0356 0.0750 0.0958 0.0616 0.0893 0.1116 0.1909 0.1662 0.2314 0.2755 0.4194 0.3602 0.3761 0.5953 0.4867 0.8078 0.8202 0.9627 1.3983 1.1626 1.1685 0.6394 0.5653 0.8091 1.0891 0.5211 1.1792 1.1784 0.5426 0.7343 0.7508 0.7788 0.8125 1.1131 1.0116 0.8435 0.8031 0.7848 3.0538 3.2697 0.7722 0.8108 2.6375 1.3597 1.0491 1.0766 1.1478 0.9198 1.2602 1.0394 0.9792 0.8534 2.0258 0.9399 2.1121 1.8213 3.6364 2.2233 1.3191 1.5543 1.3739 1.3984 7.9471 8.8497 1.3977 2.5676 2.5446 1.7086 1.3469 1.3568 1.3362 1.4399 1.7407 1.3745 1.8384 2.5059 1.4945 10.2387 8.9631 9.9228 9.3787 5.3297 5.4252 5.4798 5.5653 6.0370 6.0405 6.1270 6.1539 6.1926 6.2328 6.1944 6.2399 6.3250 6.3321 6.3026 6.4243 6.4879 6.4534 6.4669 6.5303</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.2187 0.1850 0.3254 1.0274 0.0635 4.6402 4.1815 2.6997 0.4676 0.1675 1.3894 0.9003 0.9926 1.2232 1.4497 1.4283 1.9409 1.1256 2.2093 0.2615 1.8431 1.3923 5.9124 3.8520 8.6437 8.3378 3.2214 3.1247 0.2406 9.8356 8.4323 27.7578 41.2862 35.9319 15.7396 48.8810 5.2506 3.9272 3.0726 31.9952 2.4736 4.4534 16.2783 76.0148 24.3746 1.9330 5.4184 0.5218 2.7896 0.0180 0.9096 0.2943 62.4364 7.2415 22.5986 2.5636 130.7671 1.5361 89.5017 5.7943 18.3934 0.1704 16.1569 0.5092 1.5501 123.4591 64.6120 16.7710 3.5520 3.2215 4.4628 27.4925 4.9024 5.5480 24.7636 15.7721 5.3221 32.1150 3.7624 5.5282 1.0507 43.3400 88.0064 8.1744 11.1478 16.2263 26.3933 88.3903 4.8943 128.7127 7.8573 49.4812 14.9474 16.6629 30.8091 44.7076 9.8888 4.7785 59.0965 25.6873 23.4349 9.9005 1.0139 26.8346 32.8309 14.1480 35.7630 9.0775 10.6671 6.8376 5.9316</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.01 -0.07 -0.03 -0.13 0.07 -0.06 -0.01 -0.08 -0.05 -0.01 -0.01 -0.04 -0.06 -0.10 -0.10 0.02 -0.13 -0.03 0.04 0.02 0.00 -0.01 -0.04 0.01 0.08 0.05 0.04 0.06 0.02 0.01 -0.06 -0.01 -0.05 0.03 -0.02 0.11 0.14 0.08 0.08 0.11 0.05 0.05 0.15 0.08 0.09 -0.08 0.03 -0.01 0.01 0.02 0.15 -0.05 0.05 0.09 -0.17 0.05 -0.17 -0.04 -0.01 -0.06 -0.03 0.02 -0.06 -0.07 -0.15 -0.08 -0.06 -0.06 -0.13 -0.09 -0.12 -0.13 0.05 -0.12 0.01 0.02 -0.17 -0.03 0.01 -0.14 -0.04 0.08 0.05 0.03 0.02 -0.01 -0.02 -0.09 -0.02 -0.12 0.07 -0.05 0.14 0.17 0.10 0.11 0.12 0.05 0.05 0.20 0.10 0.12 0.04 0.03 0.23 -0.06 0.08 0.13 -0.21 0.09 -0.18 -0.13 -0.02 -0.21 -0.21 0.09 -0.20 0.03 0.03 -0.02 0.07 0.00 -0.07 0.00 0.02 -0.04 0.01 0.03 -0.08 -0.01 0.02 -0.03 -0.03 0.02 -0.04 -0.02 0.01 -0.02 0.03 0.00 0.01 -0.11 -0.11 -0.07 0.02 0.11 0.10 0.05 0.01 -0.04 0.02 -0.04 0.10 -0.16 -0.13 -0.01 -0.03 0.09 0.16 -0.12 -0.03 0.10 0.05 -0.01 -0.01 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               <property>
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
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                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
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                  <bond atomRefs2="a12 a17" order="S"/>
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                  <bond atomRefs2="a13 a32" order="S"/>
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                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O2/c1-17(2,13-14-8-5-4-6-9-14)19-16-11-7-10-15(12-16)18-3/h4-12H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,19,15,13,14,17,9,10,18,12,11,4,7,16,8,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:39OOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s1;s7;s7;s8;s8;s9;s10;s13s14;s2s11;s12;s16s17;s2;s4;s4;s5;s5;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
