<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000095267</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5399"
                        y3="1.3504"
                        z3="-1.1323"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1995"
                        y3="1.0196"
                        z3="1.1958"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.5772"
                        y3="0.4010"
                        z3="-0.3645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.0942"
                        y3="0.4649"
                        z3="-0.5770"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8592"
                        y3="1.2746"
                        z3="-1.4102"/>
                  <atom elementType="C" id="a6" x3="1.2170" y3="0.9264" z3="1.0380"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1071"
                        y3="-1.0599"
                        z3="-0.5035"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.8248"
                        y3="-0.4229"
                        z3="0.4229"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7717"
                        y3="1.8534"
                        z3="0.1854"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4479"
                        y3="-1.6082"
                        z3="-1.8702"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.3346"
                        y3="-0.3801"
                        z3="0.1880"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2737"
                        y3="1.8903"
                        z3="0.4103"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.0752"
                        y3="-1.2878"
                        z3="1.1570"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8916"
                        y3="0.5198"
                        z3="0.3058"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3447"
                        y3="0.0679"
                        z3="-0.9251"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9983"
                        y3="-0.2687"
                        z3="1.4421"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.9171"
                        y3="-1.2005"
                        z3="-1.0217"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5705"
                        y3="-1.5372"
                        z3="1.3454"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.0300"
                        y3="-2.0029"
                        z3="0.1135"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4340"
                        y3="1.5007"
                        z3="-0.4382"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3769"
                        y3="0.2102"
                        z3="-1.6042"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2614"
                        y3="2.2966"
                        z3="-1.3896"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.9900"
                        y3="0.9336"
                        z3="-2.4393"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.5653"
                        y3="0.2565"
                        z3="1.8294"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6570"
                        y3="1.9139"
                        z3="1.2249"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0173"
                        y3="-1.1171"
                        z3="-0.3830"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.5027"
                        y3="-1.7103"
                        z3="0.2826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.6342"
                        y3="-0.1044"
                        z3="1.4525"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.5219"
                        y3="-1.4695"
                        z3="0.3363"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.3711"
                        y3="2.8721"
                        z3="0.2721"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.9518"
                        y3="-1.0871"
                        z3="-2.6912"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.5211"
                        y3="-1.6557"
                        z3="-2.0680"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0918"
                        y3="-2.6446"
                        z3="-1.9245"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.7012"
                        y3="0.6464"
                        z3="0.3043"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.5624"
                        y3="-0.6921"
                        z3="-0.8381"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.7484"
                        y3="2.5538"
                        z3="-0.3238"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.4962"
                        y3="2.3086"
                        z3="1.4003"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7581"
                        y3="-2.3291"
                        z3="1.0411"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.8940"
                        y3="-0.9865"
                        z3="2.1938"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.1530"
                        y3="-1.2392"
                        z3="0.9730"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.2639"
                        y3="0.6844"
                        z3="-1.8158"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.6458"
                        y3="0.0838"
                        z3="2.4072"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.2749"
                        y3="-1.5632"
                        z3="-1.9809"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.6586"
                        y3="-2.1620"
                        z3="2.2293"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.4755"
                        y3="-2.9905"
                        z3="0.0383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <formula concise="C 17 H 26 O 2"/>
               <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/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,7,8,19,17,18,15,16,4,12,5,6,14,9,3,1,2/E:(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,15.3/rA:45OOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s1s2;s7;s8;s9;s11;s12;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;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-18610.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=000095267.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000095267</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">5 9 6 9 4 5 6 7 8 20 21 22 23 24 25 10 26 27 11 28 29 12 30 31 32 33 13 34 35 14 36 37 38 39 40 15 16 17 41 18 42 19 43 19 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4284 1.4294 1.4283 1.4295 1.5331 1.5402 1.5404 1.541 1.5237 1.0989 1.0954 1.0985 1.092 1.0938 1.0971 1.5115 1.0979 1.0943 1.5286 1.0945 1.093 1.5192 1.0981 1.0917 1.0923 1.0972 1.5203 1.0962 1.0964 1.507 1.0975 1.0975 1.0947 1.0948 1.0945 1.3873 1.3872 1.3949 1.0863 1.3949 1.0862 1.3947 1.0861 1.3948 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">5 6 4 4 4 5 5 6 3 3 3 8 8 20 1 1 1 3 3 22 2 2 2 3 3 24 3 3 3 10 10 26 4 4 4 11 11 28 1 1 1 2 2 12 7 7 7 31 31 32 8 8 8 13 13 34 9 9 9 14 14 36 11 11 11 38 38 39 12 12 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">9 9 5 6 7 6 7 7 8 20 21 20 21 21 3 22 23 22 23 23 3 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 2 12 30 12 30 30 31 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 15 16 16 17 41 41 18 42 42 19 43 43 19 44 44 18 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">110.9076 110.9121 110.0916 110.0815 109.2002 108.4027 109.5285 109.5212 111.0506 109.1315 112.0639 108.5443 110.8631 104.9396 110.7696 107.7943 108.4958 110.1385 114.0089 105.3282 110.7782 106.0113 108.6738 112.0496 111.6124 107.4752 110.8966 110.0172 112.8546 107.7064 110.636 104.42 110.8815 111.3626 111.9037 107.9646 106.7601 107.7542 112.4219 107.7796 109.8827 107.7747 109.8328 109.0548 113.8534 113.643 108.3135 109.3337 105.4372 105.5949 111.4994 109.8917 109.942 109.1811 108.9888 107.2344 111.9026 110.0781 110.0735 109.0309 109.0284 106.574 111.06 111.0182 110.2459 108.3077 108.0415 108.0581 119.451 119.4506 121.0984 119.4495 121.2224 119.3279 119.4498 121.2225 119.3276 119.9985 119.9996 120.0018 119.9976 120.0017 120.0008 120.0062 120.0007 119.9932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">9 9 9 5 5 5 9 9 9 6 6 6 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 20 20 20 21 21 21 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 1 2 2 2 30 30 30 8 8 8 34 34 34 35 35 35 9 9 36 36 37 37 12 12 16 16 12 12 15 15 14 14 41 41 14 14 42 42 15 15 43 43 16 16 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">5 5 5 9 9 9 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 22 23 2 12 30 3 24 25 1 12 30 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 38 39 40 38 39 40 38 39 40 15 16 15 16 15 16 17 41 17 41 18 42 18 42 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">56.88 -63.6804 -177.2657 -60.7753 -179.4033 61.8752 -56.8477 -178.6243 66.1138 60.7609 179.3918 -61.9178 -178.4374 61.9445 -53.8434 62.1146 -57.5034 -173.2913 -58.1538 -177.7718 66.4403 -173.2798 -54.123 64.0131 -52.815 66.3417 -175.5222 66.6349 -174.2083 -56.0722 173.2753 -68.562 52.0322 52.8042 170.9669 -68.4389 -66.6503 51.5123 172.1066 -59.2869 -178.337 65.4844 61.3418 -57.7084 -173.8869 -179.8986 61.0513 -55.1273 178.7598 -60.9962 59.6793 -61.2723 58.9718 179.6472 53.4897 173.7338 -65.5907 -62.8183 63.2487 -179.7493 57.6138 -176.3193 -59.3173 171.1649 -62.7682 54.2338 -178.6191 60.179 -57.6257 59.1351 -62.0668 -179.8715 -56.4868 -177.6887 64.5066 60.7741 -60.6348 -177.8234 -60.7889 177.8023 60.6136 -179.9761 58.6151 -58.5736 60.4526 -60.1146 -179.8279 -177.9326 61.5003 -58.2131 -61.0956 178.3373 58.6239 -90.0167 90.0069 31.9942 -147.9822 147.98 -31.9964 -179.9764 -0.0956 -0.0004 179.8804 179.9876 0.0852 0.0116 -179.8908 -0.0031 179.9934 -179.8862 0.1103 -0.0193 -179.9934 179.8849 -0.0892 -0.0047 -179.9902 179.9988 0.0133 0.016 -179.9985 179.9901 -0.0244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">265</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 13861 NPrTT= 69112 LenC2= 12422 LenP2D= 39471.</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= 242 RedAO= T EigKep= 9.88D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 7 out of a maximum of 265</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="129">0.00190 0.00308 0.00355 0.00395 0.00498 0.00516 0.00592 0.00658 0.00676 0.01223 0.01607 0.02132 0.02157 0.02157 0.02158 0.02158 0.02177 0.02205 0.02212 0.02242 0.03314 0.03439 0.03561 0.03591 0.03818 0.04099 0.04284 0.04384 0.04747 0.04796 0.04856 0.04878 0.05041 0.05328 0.05453 0.05547 0.05613 0.05656 0.05707 0.05767 0.05837 0.06059 0.07927 0.08383 0.08420 0.08908 0.08993 0.09292 0.09480 0.09775 0.11548 0.11686 0.12083 0.12171 0.12258 0.12599 0.12709 0.12983 0.13115 0.15274 0.15737 0.15876 0.15994 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16034 0.16059 0.16138 0.20091 0.20187 0.21638 0.21919 0.22000 0.22000 0.22034 0.22191 0.23440 0.24744 0.25064 0.27336 0.27827 0.28485 0.29463 0.29832 0.30276 0.30415 0.30850 0.31712 0.33078 0.33519 0.33749 0.33868 0.33893 0.33958 0.33968 0.33980 0.33995 0.34081 0.34145 0.34239 0.34271 0.34287 0.34294 0.34359 0.34363 0.34437 0.34537 0.34608 0.34849 0.35190 0.35249 0.35254 0.35272 0.35275 0.35385 0.36888 0.38779 0.39811 0.40217 0.42321 0.42936 0.46489 0.46724 0.47601 0.47736</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.58054230D-07.</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">0.00132189 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000059 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="255">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="255">2.78930 2.76163 2.79386 2.75978 2.94262 2.93874 2.93987 2.94525 2.92320 2.10119 2.09724 2.10724 2.08223 2.08211 2.10746 2.91697 2.08834 2.09477 2.92176 2.09584 2.09414 2.90058 2.11669 2.08865 2.09012 2.08860 2.91720 2.09666 2.09656 2.87651 2.08850 2.08848 2.09071 2.09089 2.08897 2.67946 2.67942 2.67064 2.07100 2.67059 2.07098 2.67267 2.07160 2.67271 2.07155 2.07146 1.92860 1.93702 1.87948 1.91577 1.97843 1.84412 1.93809 1.90313 2.02715 1.89633 1.89710 1.89410 1.89398 1.84695 1.95295 1.90728 1.83629 1.91193 1.95601 1.89720 1.94774 1.82483 1.90707 1.95660 1.91945 1.90550 2.01952 1.88243 1.89013 1.90747 1.90406 1.85308 1.96094 1.92543 1.91764 1.89868 1.90115 1.85688 1.95512 1.89586 1.88602 1.89503 1.88732 1.94522 1.95167 1.96008 1.92014 1.88559 1.86683 1.87552 1.97038 1.90665 1.90499 1.91204 1.91230 1.85382 1.99225 1.86518 1.86493 1.92886 1.92918 1.87846 1.93762 1.93749 1.94603 1.87775 1.88110 1.88103 2.10669 2.10612 2.07036 2.10812 2.08064 2.09432 2.10813 2.08076 2.09418 2.09703 2.09169 2.09446 2.09704 2.09184 2.09430 2.08568 2.09861 2.09890 1.02482 -1.09583 -3.13019 -1.01826 -3.11144 1.05895 -1.01563 -3.13437 1.11094 1.01736 3.11102 -1.05908 -3.11544 1.02741 -0.97465 1.16830 -0.97204 -2.97410 -0.96439 -3.10472 1.17640 -3.02745 -0.90947 1.19778 -0.98087 1.13710 -3.03883 1.08023 -3.08498 -0.97773 2.99381 -1.24899 0.87440 0.97186 3.01224 -1.14756 -1.11249 0.92790 3.05129 -0.99492 -3.13650 1.14823 1.12356 -1.01803 -3.01648 -3.13463 1.00697 -0.99148 -3.11597 -0.99412 1.04771 -0.97447 1.14738 -3.09397 1.02479 -3.13655 -1.09471 -1.06542 1.05780 -3.13724 1.06287 -3.09709 -1.00895 3.08199 -1.07797 1.01018 -3.12844 1.02276 -0.99731 1.01770 -1.11428 -3.13435 -0.99954 -3.13153 1.13158 1.05904 -1.07894 -3.08593 -1.07114 3.07406 1.06707 3.13501 0.99702 -1.00997 1.05016 -1.03768 -3.13527 -3.10407 1.09128 -1.00631 -1.07686 3.11849 1.02091 -1.57141 1.56409 0.53139 -2.61629 2.60905 -0.53863 3.13691 0.01141 0.00128 -3.12421 -3.13660 -0.01120 -0.00097 3.12443 0.00063 -3.14143 3.12600 -0.01606 -0.00125 3.14090 -3.12653 0.01563 -0.00285 3.13800 3.13920 -0.00312 0.00316 -3.13769 -3.13899 0.00334</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000097 0.000017 0.006493 0.001322</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">-2.590618e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">5 9 6 9 4 5 6 7 8 20 21 22 23 24 25 10 26 27 11 28 29 12 30 31 32 33 13 34 35 14 36 37 38 39 40 15 16 17 41 18 42 19 43 19 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.476 1.4614 1.4784 1.4604 1.5572 1.5551 1.5557 1.5586 1.5469 1.1119 1.1098 1.1151 1.1019 1.1018 1.1152 1.5436 1.1051 1.1085 1.5461 1.1091 1.1082 1.5349 1.1201 1.1053 1.106 1.1052 1.5437 1.1095 1.1095 1.5222 1.1052 1.1052 1.1064 1.1065 1.1054 1.4179 1.4179 1.4132 1.0959 1.4132 1.0959 1.4143 1.0962 1.4143 1.0962 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">5 6 4 4 4 5 5 6 3 3 3 8 8 20 1 1 1 3 3 22 2 2 2 3 3 24 3 3 3 10 10 26 4 4 4 11 11 28 1 1 1 2 2 12 7 7 7 31 31 32 8 8 8 13 13 34 9 9 9 14 14 36 11 11 11 38 38 39 12 12 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">9 9 5 6 7 6 7 7 8 20 21 20 21 21 3 22 23 22 23 23 3 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 2 12 30 12 30 30 31 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 15 16 16 17 41 41 18 42 42 19 43 43 19 44 44 18 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">110.5004 110.9828 107.6862 109.7658 113.3556 105.6601 111.0442 109.0412 116.1472 108.6516 108.6957 108.524 108.5169 105.8224 111.8959 109.279 105.2119 109.5454 112.0712 108.7015 111.597 104.5553 109.2669 112.1051 109.9766 109.1773 115.7101 107.8553 108.2962 109.2897 109.0948 106.1738 112.3534 110.3189 109.8724 108.7866 108.9281 106.3913 112.0199 108.6247 108.061 108.5774 108.1356 111.453 111.8227 112.3042 110.0159 108.0365 106.9613 107.4596 112.8947 109.2431 109.1477 109.5517 109.5669 106.216 114.1478 106.867 106.8526 110.5154 110.534 107.628 111.0177 111.0098 111.4993 107.5872 107.7791 107.7754 120.7042 120.6718 118.623 120.7862 119.2116 119.9958 120.787 119.219 119.9875 120.1512 119.8451 120.0037 120.1518 119.8534 119.9948 119.5005 120.2413 120.2582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">9 9 9 5 5 5 9 9 9 6 6 6 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 20 20 20 21 21 21 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 1 2 2 2 30 30 30 8 8 8 34 34 34 35 35 35 9 9 36 36 37 37 12 12 16 16 12 12 15 15 14 14 41 41 14 14 42 42 15 15 43 43 16 16 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">5 5 5 9 9 9 6 6 6 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">3 22 23 2 12 30 3 24 25 1 12 30 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 38 39 40 38 39 40 38 39 40 15 16 15 16 15 16 17 41 17 41 18 42 18 42 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">58.718 -62.7866 -179.3465 -58.3422 -178.2724 60.6731 -58.1916 -179.586 63.6523 58.2907 178.2485 -60.6807 -178.5016 58.8663 -55.8436 66.9385 -55.6936 -170.4035 -55.2554 -177.8875 67.4026 -173.4599 -52.1089 68.628 -56.2 65.151 -174.1121 61.8926 -176.7564 -56.0196 171.5325 -71.562 50.0992 55.6832 172.5887 -65.7501 -63.741 53.1646 174.8258 -57.0047 -179.7085 65.7886 64.375 -58.3287 -172.8317 -179.6008 57.6954 -56.8075 -178.5321 -56.9592 60.0296 -55.8331 65.7399 -177.2714 58.7161 -179.7109 -62.7222 -61.0443 60.6076 -179.7504 60.8977 -177.4504 -57.8083 176.5852 -61.7628 57.8792 -179.2463 58.6 -57.1416 58.3101 -63.8437 -179.5852 -57.2697 -179.4234 64.835 60.6788 -61.8185 -176.8106 -61.3718 176.1308 61.1387 179.6226 57.1252 -57.8669 60.1695 -59.4546 -179.6375 -177.8503 62.5257 -57.6572 -61.6995 178.6765 58.4936 -90.0353 89.6157 30.4466 -149.9024 149.4878 -30.8612 179.7315 0.6538 0.0735 -179.0042 -179.7139 -0.6417 -0.0557 179.0165 0.036 -179.9906 179.1066 -0.9201 -0.0716 179.9606 -179.1367 0.8955 -0.1635 179.7943 179.8632 -0.179 0.1811 -179.7767 -179.8511</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.5399"
                                 y3="1.3504"
                                 z3="-1.1323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1995"
                                 y3="1.0196"
                                 z3="1.1958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.5772"
                                 y3="0.4010"
                                 z3="-0.3645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.0942"
                                 y3="0.4649"
                                 z3="-0.5770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.8592"
                                 y3="1.2746"
                                 z3="-1.4102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.2170" y3="0.9264" z3="1.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.1071"
                                 y3="-1.0599"
                                 z3="-0.5035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.8248"
                                 y3="-0.4229"
                                 z3="0.4229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7717"
                                 y3="1.8534"
                                 z3="0.1854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4479"
                                 y3="-1.6082"
                                 z3="-1.8702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.3346"
                                 y3="-0.3801"
                                 z3="0.1880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2737"
                                 y3="1.8903"
                                 z3="0.4103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.0752"
                                 y3="-1.2878"
                                 z3="1.1570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8916"
                                 y3="0.5198"
                                 z3="0.3058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3447"
                                 y3="0.0679"
                                 z3="-0.9251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.9983"
                                 y3="-0.2687"
                                 z3="1.4421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.9171"
                                 y3="-1.2005"
                                 z3="-1.0217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5705"
                                 y3="-1.5372"
                                 z3="1.3454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0300"
                                 y3="-2.0029"
                                 z3="0.1135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.4340"
                                 y3="1.5007"
                                 z3="-0.4382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3769"
                                 y3="0.2102"
                                 z3="-1.6042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.2614"
                                 y3="2.2966"
                                 z3="-1.3896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.9900"
                                 y3="0.9336"
                                 z3="-2.4393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.5653"
                                 y3="0.2565"
                                 z3="1.8294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6570"
                                 y3="1.9139"
                                 z3="1.2249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.0173"
                                 y3="-1.1171"
                                 z3="-0.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.5027"
                                 y3="-1.7103"
                                 z3="0.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.6342"
                                 y3="-0.1044"
                                 z3="1.4525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.5219"
                                 y3="-1.4695"
                                 z3="0.3363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.3711"
                                 y3="2.8721"
                                 z3="0.2721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.9518"
                                 y3="-1.0871"
                                 z3="-2.6912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.5211"
                                 y3="-1.6557"
                                 z3="-2.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.0918"
                                 y3="-2.6446"
                                 z3="-1.9245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.7012"
                                 y3="0.6464"
                                 z3="0.3043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.5624"
                                 y3="-0.6921"
                                 z3="-0.8381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.7484"
                                 y3="2.5538"
                                 z3="-0.3238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.4962"
                                 y3="2.3086"
                                 z3="1.4003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.7581"
                                 y3="-2.3291"
                                 z3="1.0411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.8940"
                                 y3="-0.9865"
                                 z3="2.1938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.1530"
                                 y3="-1.2392"
                                 z3="0.9730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.2639"
                                 y3="0.6844"
                                 z3="-1.8158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.6458"
                                 y3="0.0838"
                                 z3="2.4072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.2749"
                                 y3="-1.5632"
                                 z3="-1.9809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.6586"
                                 y3="-2.1620"
                                 z3="2.2293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.4755"
                                 y3="-2.9905"
                                 z3="0.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,7,8,19,17,18,15,16,4,12,5,6,14,9,3,1,2/E:(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,15.3/rA:45OOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s1s2;s7;s8;s9;s11;s12;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.375995 0.000000 2.443970 2.444149 0.000000 3.781422 3.781398 1.533143 0.000000 1.428445 2.824377 1.540191 2.518941 0.000000 2.824301 1.428306 1.540388 2.518946 2.498589 0.000000 2.986226 2.986494 1.540955 2.505790 2.516635 2.516682 0.000000 4.961234 4.344326 2.520023 1.523734 3.877698 2.999930 2.941068 0.000000 1.429361 1.429526 2.815881 4.177843 2.353887 2.353972 3.534373 5.134760 0.000000 3.639939 4.361148 2.514107 2.946254 2.978037 3.864601 1.511505 3.508974 4.597259 0.000000 6.264788 5.796644 3.877297 2.513691 5.032045 4.402735 4.337287 1.528563 6.501956 4.566274 0.000000 2.382681 2.382737 4.200924 5.641000 3.675373 3.675336 4.579140 6.522481 1.519192 5.593790 7.942944 0.000000 7.480678 6.685616 5.039743 3.868472 6.353193 5.340314 5.243207 2.520170 7.595471 5.538818 1.520319 8.964486 0.000000 2.878979 2.879115 4.520353 6.050798 4.193194 4.193094 4.374931 6.783246 2.507381 5.300436 8.276114 1.506981 9.186700 0.000000 3.091058 3.911040 4.964910 6.460512 4.400480 5.039830 4.611746 7.311615 3.322883 5.164450 8.761846 2.500295 9.742052 1.387310 0.000000 3.910595 3.090900 4.964625 6.460146 5.039613 4.400036 4.611471 6.900525 3.322702 5.703883 8.427479 2.500187 9.135001 1.387190 2.415974 0.000000 4.233769 4.864843 5.760560 7.220086 5.393523 5.926639 5.052810 7.913820 4.547190 5.446962 9.366450 3.782120 10.227434 2.402777 1.394924 2.789759 0.000000 4.864336 4.233586 5.760138 7.219574 5.926364 5.392956 5.052345 7.535458 4.546982 5.960660 9.054240 3.782044 9.650763 2.402691 2.789714 1.394939 2.415918 0.000000 4.997743 4.997961 6.119470 7.571067 6.080127 6.080009 5.259252 8.018105 5.049033 5.839370 9.504460 4.281318 10.184072 2.774338 2.415893 2.415995 1.394730 1.394846 0.000000 4.036861 4.012946 2.159277 1.098914 2.761431 2.724716 3.460549 2.143468 4.266285 3.957332 2.746237 5.783561 4.158886 6.444293 6.945557 6.931146 7.853383 7.840477 8.263830 0.000000 4.106588 4.613650 2.193668 1.095414 2.740328 3.487023 2.824303 2.170383 4.807666 2.664278 2.719012 6.229785 4.141141 6.560339 6.757317 7.081840 7.451967 7.747252 7.918994 1.740174 0.000000 2.050897 3.232530 2.178040 2.715621 1.098487 2.787949 3.474921 4.153535 2.609702 3.938683 5.122939 3.987688 6.519645 4.824812 5.137998 5.722266 6.259546 6.747259 6.981685 2.501761 2.979003 0.000000 2.054888 3.825736 2.221095 2.848771 1.091987 3.484709 2.781201 4.250691 3.292213 2.644673 5.244432 4.437030 6.612658 4.772172 4.672458 5.693622 5.535666 6.420823 6.351395 3.209227 2.630207 1.741636 0.000000 3.794753 2.024423 2.198686 2.858623 3.468445 1.093797 2.717587 2.746847 3.273285 4.144627 4.160177 4.406934 4.814165 4.717483 5.633022 4.610020 6.348884 5.461507 6.273483 3.190938 3.882480 3.823130 4.360187 0.000000 3.271130 2.060876 2.195775 2.722497 2.826472 1.097127 3.483280 3.286821 2.642500 4.693459 4.456718 4.014291 5.456738 4.845412 5.748671 5.146138 6.768847 6.265091 6.994176 2.468677 3.723501 2.671810 3.851265 1.766580 0.000000 2.638272 2.665539 2.176754 3.465209 2.735720 2.763044 1.097933 3.953283 3.125615 2.121216 5.398415 3.862960 6.252911 3.408165 3.605710 3.625550 3.986778 4.004517 4.172744 4.304621 3.813131 3.770196 3.062660 3.029488 3.802752 0.000000 3.942340 3.344215 2.209497 2.829007 3.491317 2.757615 1.094291 2.658803 4.228747 2.155916 4.057319 5.219370 4.674488 4.927855 5.302624 4.866380 5.597797 5.186219 5.543012 3.815756 3.280390 4.348531 3.829074 2.502960 3.747875 1.732433 0.000000 5.120620 4.003314 2.790729 2.175907 4.218687 2.660304 3.335439 1.094462 4.985025 4.252253 2.136897 6.322048 2.728779 6.655119 7.374803 6.634543 8.021548 7.346570 8.008569 2.488207 3.083600 4.412767 4.818230 2.133694 2.834547 4.180501 2.913910 0.000000 5.158182 4.558857 2.787786 2.181501 4.203608 3.397835 2.589265 1.092987 5.431338 3.031395 2.120063 6.699456 2.688104 6.715000 7.148771 6.721438 7.566720 7.164147 7.573992 3.070776 2.570595 4.719333 4.459749 3.006112 3.964197 3.594969 2.034217 1.766922 0.000000 2.077596 2.077119 3.210525 4.303939 2.625981 2.625721 4.271681 5.337166 1.098065 5.288790 6.568020 2.145441 7.722862 3.447807 4.259005 4.258604 5.552847 5.552482 6.097403 4.106586 4.965251 2.399480 3.600287 3.607796 2.437040 4.061247 4.950720 5.127897 5.831729 0.000000 3.255264 4.568637 2.831801 3.386506 2.688338 4.246345 2.193374 4.288696 4.460025 1.091651 5.291368 5.374762 6.410784 5.131848 4.786757 5.775572 5.148425 6.078481 5.789936 4.234859 2.957307 3.638604 2.036699 4.755783 4.983889 2.490377 3.087937 5.033013 3.989662 5.119226 0.000000 4.391115 5.021084 2.832468 2.654895 3.432386 4.244426 2.191354 3.069855 5.313579 1.092309 3.825242 6.458033 4.813274 6.298019 6.219697 6.686430 6.538530 6.983762 6.913494 3.667764 2.104540 4.203302 3.030941 4.445198 4.932738 3.065669 2.562311 4.004927 2.610925 5.860193 1.781681 0.000000 4.387488 4.982980 3.456138 3.936287 3.959638 4.641565 2.128556 4.232674 5.306252 1.097215 5.252806 6.110908 6.014218 5.554740 5.295185 5.805843 5.290515 5.801347 5.549600 4.987835 3.670716 4.972961 3.616476 4.767845 5.569389 2.421576 2.431675 4.931586 3.521003 6.115481 1.741619 1.743965 0.000000 6.442885 5.979324 4.185080 2.757912 5.174854 4.552446 4.966866 2.162948 6.585546 5.282256 1.096186 8.072023 2.146649 8.593733 9.147371 8.821185 9.883370 9.582088 10.087192 2.534034 3.038916 5.030336 5.459417 4.425338 4.337005 5.990746 4.814759 2.480837 3.037664 6.467426 5.876635 4.586993 6.086444 0.000000 6.441772 6.345562 4.159445 2.738400 5.129844 5.002179 4.482960 2.163757 6.902749 4.339767 1.096411 8.344564 2.144352 8.616689 8.939888 8.869282 9.494899 9.428241 9.728200 3.081944 2.485451 5.266411 5.110145 4.898184 5.128290 5.579953 4.332882 3.051261 2.479356 7.010170 4.984740 3.419164 4.997878 1.765198 0.000000 2.641840 3.340635 4.831875 6.209959 3.978869 4.497480 5.287343 7.254327 2.158052 6.109217 8.614209 1.097486 9.736867 2.134024 2.626182 3.338766 3.993456 4.494258 4.753656 6.272494 6.682154 4.156991 4.590863 5.340587 4.713331 4.596532 6.051621 7.138547 7.479260 2.471430 5.705455 6.966330 6.658283 8.684954 8.936989 0.000000 3.340557 2.641623 4.831774 6.209792 4.497419 3.978642 5.287250 6.954958 2.158029 6.449296 8.367808 1.097534 9.298504 2.134028 3.338888 2.626086 4.494310 3.993409 4.753675 6.260995 6.922688 4.680090 5.365328 4.570670 4.175599 4.607956 5.778582 6.588406 7.184961 2.471117 6.337180 7.274481 6.961482 8.435727 8.885700 1.759616 0.000000 7.610992 6.835987 5.187396 4.185815 6.557038 5.587475 5.062456 2.784496 7.801527 5.251018 2.169270 9.094562 1.094665 9.136422 9.616263 9.004476 9.956826 9.367096 9.837365 4.717747 4.372159 6.893890 6.744863 4.988619 5.903885 6.037697 4.366539 3.103142 2.497248 8.075329 6.210728 4.538517 5.537931 3.065895 2.499892 9.902838 9.474743 0.000000 7.610461 6.492394 5.206229 4.197949 6.591707 5.183569 5.495018 2.781244 7.518661 6.055610 2.168844 8.841277 1.094792 9.111545 9.807797 8.952837 10.326806 9.518393 10.190510 4.377806 4.710912 6.714200 7.014386 4.518349 5.225252 6.418143 4.843561 2.536597 3.051304 7.604814 6.949726 5.476059 6.539940 2.504744 3.064155 9.672803 9.048911 1.774757 0.000000 8.385644 7.694873 5.963951 4.666938 7.184062 6.319030 6.226163 3.470716 8.543147 6.384991 2.158902 9.948521 1.094473 10.219258 10.747697 10.208370 11.248442 10.734102 11.241951 4.830062 4.796004 7.265997 7.372070 5.847472 6.341255 7.264424 5.711784 3.728223 3.693685 8.602682 7.204469 5.556586 6.863585 2.471916 2.471722 10.682053 10.289632 1.771515 1.771804 0.000000 2.886331 4.309599 5.061900 6.481376 4.184830 5.318007 4.885730 7.515821 3.403296 5.240232 8.892839 2.718494 9.997295 2.160298 1.086254 3.404828 2.147117 3.875912 3.395687 6.886653 6.661071 4.822777 4.306567 6.065621 5.913779 4.008066 5.732220 7.673837 7.437601 4.184931 4.655820 6.245470 5.483264 9.212453 8.986335 2.446724 3.683841 9.931744 10.135873 10.953970 0.000000 4.308962 2.885757 5.061291 6.480609 5.317478 4.184006 4.885129 6.786962 3.402959 6.157710 8.296194 2.718365 8.916284 2.160184 3.404840 1.086246 3.875950 2.147121 3.395789 6.860603 7.237418 5.880339 6.117987 4.254062 4.822985 4.039737 4.994274 6.354941 6.688938 4.184200 6.348812 7.053377 6.338568 8.626188 8.860505 3.683719 2.446623 8.849511 8.609255 9.991183 4.310046 0.000000 4.812423 5.776778 6.381058 7.770956 5.893877 6.743355 5.603744 8.525472 5.351488 5.724047 9.922013 4.652881 10.818818 3.388422 2.154176 3.875870 1.086111 3.400166 2.154025 8.437686 7.863644 6.774829 5.844939 7.206777 7.586489 4.601660 6.206910 8.744724 8.134389 6.323571 5.296186 6.797188 5.474859 10.470293 9.941694 4.693173 5.439405 10.506197 11.007599 11.807938 2.470037 4.962056 0.000000 5.776123 4.812076 6.380468 7.770214 6.742900 5.893122 5.603099 7.892327 5.351183 6.571829 9.392535 4.652724 9.831628 3.388243 3.875723 2.154127 3.400045 1.086009 2.154034 8.416407 8.355915 7.561875 7.279289 5.770459 6.773285 4.629057 5.534681 7.617222 7.458055 6.323010 6.828068 7.543992 6.328764 9.959849 9.828346 5.439260 4.693046 9.492838 9.624720 10.923394 4.961916 2.470026 4.296996 0.000000 5.975171 5.975356 6.949798 8.343785 6.981995 6.981838 5.931795 8.696865 6.099438 6.374935 10.152569 5.367357 10.745601 3.860376 3.400097 3.400143 2.153952 2.153977 1.086038 9.108135 8.637272 7.931226 7.169990 7.088181 7.941581 4.885936 6.118617 8.723346 8.146205 7.160366 6.366215 7.427692 5.913295 10.810320 10.334900 5.818355 5.818345 10.303865 10.779087 11.796725 4.290752 4.290782 2.480845 2.480770 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7329342 0.1846584 0.1767953</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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">11  C  1S</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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                     </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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7514</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.6546 -110.1333 -114.1958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4355 0.3699 0.2303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6600 3.8613 -0.2013 2.4355 0.3699 0.2303</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.6058 16.0309 3.0095 -35.9348 -1.7211 -9.5365 -28.9296 -0.8440 5.2975 0.7094</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7259.9992 -1208.0610 -891.3375 112.4325 7.1098 77.5980 -4.4663 -27.6313 -14.9216 -1312.4266 -1285.5851 -366.5325 17.1966 -18.0285 38.5682</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="-0.525287"
                                 y3="1.377959"
                                 z3="-1.129288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.242803"
                                 y3="1.012978"
                                 z3="1.248909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.606859"
                                 y3="0.335798"
                                 z3="-0.306532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.147559"
                                 y3="0.434953"
                                 z3="-0.50947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.932287"
                                 y3="1.28104"
                                 z3="-1.340868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.222909"
                                 y3="0.900501"
                                 z3="1.091298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.058885"
                                 y3="-1.117511"
                                 z3="-0.435837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.014676"
                                 y3="-0.462653"
                                 z3="0.404465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.815582"
                                 y3="1.87119"
                                 z3="0.215374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.363589"
                                 y3="-1.831845"
                                 z3="-1.769841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.528069"
                                 y3="-0.268421"
                                 z3="0.154618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.338303"
                                 y3="1.913885"
                                 z3="0.403736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.405022"
                                 y3="-1.172131"
                                 z3="1.047547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.020675"
                                 y3="0.559939"
                                 z3="0.268669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.488434"
                                 y3="0.107395"
                                 z3="-0.991041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.195088"
                                 y3="-0.278089"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.11716"
                                 y3="-1.15176"
                                 z3="-1.119423">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.822886"
                                 y3="-1.538145"
                                 z3="1.27532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.288414"
                                 y3="-1.979209"
                                 z3="0.014727">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.458144"
                                 y3="1.492552"
                                 z3="-0.363347">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="3.383369"
                                 y3="0.193646"
                                 z3="-1.566754">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="1.383523"
                                 y3="2.298059"
                                 z3="-1.266632">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="1.050874"
                                 y3="0.916456"
                                 z3="-2.373888">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="1.538952"
                                 y3="0.233227"
                                 z3="1.909123">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="1.686811"
                                 y3="1.904088"
                                 z3="1.237318">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.034913"
                                 y3="-1.08214"
                                 z3="-0.282194">
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                           <atom elementType="H"
                                 id="a27"
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                                 y3="-1.719597"
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                                 id="a28"
                                 x3="3.798474"
                                 y3="-0.249164"
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                           <atom elementType="H"
                                 id="a29"
                                 x3="3.757041"
                                 y3="-1.527882"
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.361485"
                                 y3="2.890054"
                                 z3="0.317092">
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                           <atom elementType="H"
                                 id="a31"
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                                 y3="-1.299479"
                                 z3="-2.631422">
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                                 id="a32"
                                 x3="2.449597"
                                 y3="-1.935124"
                                 z3="-1.952201">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.930478"
                                 y3="-2.848655"
                                 z3="-1.762024">
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                                 id="a34"
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                                 y3="0.794785"
                                 z3="0.327785">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="-0.473296"
                                 z3="-0.912952">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a37"
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                                 id="a38"
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                                 y3="-2.241389"
                                 z3="0.865996">
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                                 id="a39"
                                 x3="6.219726"
                                 y3="-0.970357"
                                 z3="2.119548">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.481396"
                                 y3="-1.010129"
                                 z3="0.854788">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.343903"
                                 y3="0.740198"
                                 z3="-1.87406">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.822703"
                                 y3="0.054949"
                                 z3="2.374445">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.472832"
                                 y3="-1.48641"
                                 z3="-2.10088">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.949204"
                                 y3="-2.173997"
                                 z3="2.159306">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.778892"
                                 y3="-2.954686"
                                 z3="-0.08256">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,7,8,19,17,18,15,16,4,12,5,6,14,9,3,1,2/E:(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,15.3/rA:45OOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s1s2;s7;s8;s9;s11;s12;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.363864 5.791145 5.581183 5.214545 3.912851 5.190311 3.816403 4.831724 5.670684 2.498490 2.497591 5.043398 3.707177 6.238964 1.776482 1.782815 0.000000 6.511048 6.110351 4.259499 2.798742 5.162843 4.635405 5.163257 2.179963 6.697383 5.561098 1.109503 8.209075 2.181842 8.817781 9.400600 9.115829 10.203439 9.940856 10.461532 2.533719 3.124216 4.924668 5.459761 4.573787 4.350286 6.153745 5.003309 2.525519 3.090427 6.502118 6.073441 4.882038 6.426015 0.000000 6.546131 6.541793 4.264635 2.785652 5.144913 5.137890 4.759014 2.178688 7.062237 4.671143 1.109453 8.535293 2.182000 8.909920 9.256889 9.240997 9.892507 9.877274 10.192937 3.068996 2.544151 5.183694 5.113367 5.118135 5.175350 5.850857 4.648082 3.089011 2.532504 7.083366 5.191704 3.756186 5.439671 1.774651 0.000000 2.654455 3.367914 4.907255 6.278004 4.029593 4.548853 5.328452 7.458925 2.135842 6.218788 8.768137 1.105184 9.993719 2.172009 2.705036 3.416805 4.094537 4.596891 4.871434 6.294905 6.694972 4.232183 4.621407 5.390410 4.750599 4.585109 6.089673 7.364020 7.727553 2.477864 5.829125 7.087822 6.736738 8.747882 9.049559 0.000000 3.369499 2.647018 4.902715 6.284167 4.541184 4.028936 5.311973 7.186877 2.135647 6.529880 8.558416 1.105179 9.604420 2.172240 3.415930 2.706449 4.596170 4.095441 4.871450 6.297081 6.954586 4.734575 5.394766 4.607625 4.238464 4.559268 5.785944 6.835332 7.471112 2.482489 6.437534 7.370886 6.995354 8.530471 9.043736 1.783994 0.000000 7.882187 7.216191 5.384217 4.276663 6.699587 5.878727 5.408352 2.844945 8.146515 5.511424 2.198223 9.494850 1.106357 9.642419 10.127667 9.599624 10.549622 10.042401 10.512713 4.785133 4.439053 6.944295 6.844227 5.367634 6.129439 6.431806 4.769345 3.168243 2.608228 8.337209 6.390965 4.690463 5.907706 3.108416 2.545866 10.233066 9.859773 0.000000 7.846320 6.815857 5.373123 4.280753 6.708225 5.433745 5.760723 2.839281 7.822777 6.281049 2.198194 9.192537 1.106451 9.547386 10.251131 9.467688 10.833978 10.094016 10.764249 4.456123 4.794648 6.748157 7.104088 4.837617 5.439493 6.700849 5.107898 2.608269 3.147581 7.839896 7.124352 5.632388 6.824277 2.550995 3.108677 9.958212 9.379529 1.785502 0.000000 8.587579 7.994470 6.137620 4.767768 7.277444 6.547908 6.551786 3.538456 8.806288 6.707567 2.203601 10.255721 1.105433 10.634950 11.180032 10.715381 11.766227 11.324418 11.839478 4.892221 4.909865 7.254557 7.449007 6.161996 6.497400 7.602159 6.071423 3.810883 3.810052 8.775610 7.434783 5.835564 7.289885 2.526559 2.532035 10.908908 10.568355 1.786866 1.786900 0.000000 2.984296 4.409554 5.208717 6.640359 4.343111 5.447460 4.990402 7.796616 3.469479 5.365329 9.156677 2.752658 10.355401 2.174456 1.095925 3.431053 2.178740 3.916486 3.443079 7.008291 6.756430 5.014425 4.426620 6.197723 6.028548 4.099314 5.863677 7.948742 7.748424 4.279935 4.787839 6.381858 5.582361 9.399380 9.224610 2.501260 3.740414 10.355012 10.504186 11.300326 0.000000 4.393702 2.973305 5.185319 6.641190 5.422804 4.327633 4.933465 7.134318 3.462493 6.185479 8.646826 2.752087 9.403047 2.174512 3.431100 1.095917 3.916489 2.178621 3.443018 7.000804 7.353069 5.998444 6.188171 4.390028 5.004807 4.015281 5.046279 6.689432 7.095986 4.281135 6.395983 7.104746 6.295051 8.887066 9.196491 3.741973 2.504022 9.418825 9.103942 10.469872 4.334860 0.000000 4.973098 5.946526 6.595662 8.018389 6.119780 6.951892 5.788639 8.908570 5.478501 5.855999 10.324184 4.731946 11.328683 3.451241 2.177382 3.916885 1.096243 3.438580 2.180059 8.648330 8.051569 7.022468 6.029893 7.428245 7.783330 4.813125 6.450599 9.094192 8.556495 6.473267 5.423098 6.938550 5.582677 10.793774 10.341261 4.795546 5.545502 11.090248 11.506916 12.323408 2.506733 5.012708 0.000000 5.929119 4.972228 6.576418 8.018294 6.929463 6.110970 5.738631 8.332560 5.473756 6.616724 9.872624 4.731576 10.461823 3.451244 3.916854 2.177428 3.438495 1.096219 2.179960 8.641538 8.558966 7.757211 7.423041 5.998098 7.017515 4.740754 5.714605 8.012810 7.967830 6.473801 6.887299 7.609613 6.296292 10.348617 10.315215 5.546684 4.796999 10.218102 10.239994 11.563520 5.012680 2.506689 4.346970 0.000000 6.161218 6.171813 7.187159 8.631369 7.220961 7.229248 6.130224 9.152828 6.251853 6.468212 10.653906 5.467718 11.381325 3.945539 3.444845 3.444952 2.182548 2.182745 1.096170 9.365123 8.873406 8.183441 7.363565 7.351513 8.194820 5.104078 6.386803 9.127153 8.660378 7.337178 6.459515 7.535657 5.952205 11.225341 10.849063 5.947004 5.947032 11.029428 11.391068 12.448879 4.349808 4.349879 2.514583 2.514720 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7354389 0.1709531 0.1629341</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 236 237 237 237 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 13861 NPrTT= 69112 LenC2= 12293 LenP2D= 38783.</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= 242 RedAO= T EigKep= 1.11D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45.</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">-812.303688006490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.437220527429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133532520939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.718010678796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280790151367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.720232762022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002222083226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.725665202445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005432440423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.725959586582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294384137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.725990029535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030442953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.725994364874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004335338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.726225285685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230920811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.726226035710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000750025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.726226030195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.726226065629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.726226068391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.726226068772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.726226068814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.726226068791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-812.726226069</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">8.098130334766e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.931417040144e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.789303137834e+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=439654474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197236 IEndB=      197236 NGot=   939524096 MDV=   507043955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043955 LenY=   506984950</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.01954891e+00 3.55693436e-01 -7.57967211e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021383741 -0.004183354 -0.013883970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017239089 -0.005574522 0.014243831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004907146 -0.008035011 -0.003893595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003591273 0.007126250 0.009808540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016682169 0.007623306 0.003186249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013352174 -0.001985027 -0.000949856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014406469 0.005634461 -0.003859766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017286423 0.001772780 -0.008017161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021330755 0.007022998 0.004116329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001568963 -0.024444799 -0.005957395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000517833 -0.000838755 0.003447903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010589015 -0.000247910 0.001518726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006601090 -0.000742209 0.000643430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009280566 0.026597160 0.002199788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006156860 -0.004432112 -0.013997108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154816 -0.008327854 0.013522689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003677139 -0.004170182 -0.011110669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000580703 -0.007062755 0.009953446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005241082 -0.012742355 -0.000928229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002657126 0.008003347 0.001607165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128228 -0.004076719 -0.005918668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008564355 0.010598181 0.002807411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001837035 -0.006316646 -0.003636619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000873646 -0.004545775 0.002454577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007919464 0.010985792 -0.000958117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005688549 0.003240629 0.001777189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005812950 -0.001038341 0.005359227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003048337 0.001691225 0.006943840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005052272 -0.006387603 -0.000354912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011073324 0.011334785 -0.000155723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002137966 0.005364387 -0.004464790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007670770 0.001849209 -0.002096979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002012701 -0.007179482 -0.002562890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002373009 0.007953341 -0.000963336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000605267 -0.000530488 -0.008088894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002953739 0.004721208 -0.004567594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004351038 0.003388583 0.004597236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001868424 -0.007195926 0.000214967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000837407 0.000942583 0.007309047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007903075 -0.001622650 0.001005629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002287475 0.005035301 -0.003293038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003292014 0.003992162 0.003820941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002531321 -0.002526929 -0.006049420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828669 -0.004232694 0.005632943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003073845 -0.006437592 -0.000462373</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026597160</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007527936</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">-812.748045266872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748076198958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030932086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748023898592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052300367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748024145296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748024415292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748024526484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748024549608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748024550014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748024550100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.748024550066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-812.748024550</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">8.084423438546e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.857918431889e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.753417886968e+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=439654474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197236 IEndB=      197236 NGot=   939524096 MDV=   507043955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043955 LenY=   506984950</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=  29403 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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.763552 -18.763500 -9.992407 -9.941123 -9.940692 -9.912848 -9.902582 -9.898528 -9.896778 -9.893467 -9.893057 -9.893013 -9.892937 -9.892377 -9.889803 -9.889730 -9.882654 -9.881064 -9.876819 -0.968138 -0.904339 -0.766000 -0.754968 -0.714400 -0.698874 -0.662444 -0.659373 -0.652189 -0.626509 -0.612750 -0.577372 -0.558178 -0.543823 -0.531464 -0.520045 -0.508862 -0.479183 -0.448390 -0.446051 -0.435364 -0.429749 -0.414234 -0.408394 -0.396119 -0.393378 -0.390078 -0.373567 -0.370202 -0.359348 -0.356495 -0.350684 -0.345210 -0.343854 -0.342985 -0.330896 -0.328699 -0.312440 -0.306521 -0.302242 -0.297036 -0.293563 -0.290238 -0.285491 -0.283194 -0.280092 -0.270708 -0.262173 -0.258973 -0.215456 -0.211391 -0.206583 -0.204615 -0.024447 -0.023047 0.054026 0.057548 0.076178 0.086112 0.094945 0.098058 0.101480 0.107569 0.111567 0.114711 0.123291 0.126080 0.134845 0.137982 0.140092 0.142815 0.147251 0.150456 0.152993 0.157627 0.159460 0.164409 0.165105 0.171607 0.172909 0.175768 0.183284 0.185849 0.186475 0.189140 0.193057 0.197795 0.203570 0.204886 0.211477 0.220763 0.221675 0.232164 0.234823 0.242227 0.250102 0.251807 0.261220 0.268341 0.270353 0.279158 0.282265 0.294660 0.300508 0.302736 0.311392 0.318843 0.323573 0.334562 0.337101 0.343083 0.347288 0.354029 0.361178 0.367574 0.369570 0.372258 0.379555 0.382580 0.386412 0.396157 0.399708 0.401543 0.416106 0.419930 0.425153 0.434289 0.437380 0.446735 0.449098 0.454147 0.466527 0.485429 0.487565 0.492363 0.498516 0.525408 0.530690 0.537179 0.545568 0.548712 0.565104 0.572497 0.592931 0.619230 0.629611 0.640020 0.650637 0.669834 0.684503 0.699000 0.716717 0.748305 0.757109 0.814121 0.843083 0.863547 0.881034 0.910738 0.918347 0.920414 0.931204 0.943308 0.949229 0.955170 0.972299 0.981214 0.993211 0.996715 1.001666 1.019402 1.024099 1.027985 1.049195 1.052761 1.078817 1.079974 1.093202 1.106359 1.115391 1.128791 1.139810 1.146308 1.150333 1.156528 1.178423 1.182142 1.194730 1.200912 1.210091 1.231415 1.251911 1.258147 1.277653 1.309400 1.329499 1.356325 1.359670 1.410754 1.460559 1.500285 1.529875 1.767724 1.836164 22.333965 22.456045 22.500657 22.547132 22.562504 22.568998 22.602201 22.613095 22.624205 22.648474 22.661151 22.681683 22.682828 22.690304 22.696059 22.706851 22.792169 41.545978 41.575880</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.084423438546D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2791.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T21:54:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.215763 -0.219035 0.424380 -0.538335 -0.457499 -0.450195 -0.431134 -0.386476 0.047361 -0.772141 -0.375285 -0.646904 -0.704900 0.498212 -0.395291 -0.393747 -0.244562 -0.244695 -0.250066 0.205931 0.223392 0.189581 0.247559 0.243437 0.195868 0.268299 0.213473 0.212322 0.219370 0.200753 0.235216 0.225897 0.224723 0.200037 0.200787 0.219167 0.218755 0.211925 0.210806 0.220354 0.245293 0.245198 0.225428 0.225410 0.227097</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13241 0.85931 0.94618 0.91638 1.02423 1.31164 1.07283 0.26692 0.43937 0.26672 1.13241 0.85931 0.94628 0.91627 0.99634 1.23995 1.17201 0.22898 0.38143 0.36832 1.17437 0.81397 0.72435 0.49345 0.86099 0.86321 0.85042 -0.01008 -0.06276 -0.08303 1.17430 0.81414 0.71796 0.68107 0.85735 0.89729 0.90105 0.06815 0.18831 0.18154 1.17442 0.81399 0.73925 0.65346 0.70578 0.93284 0.94121 0.06719 0.18743 0.20968 1.17443 0.81400 0.74096 0.65211 0.70128 0.94821 0.92791 0.06685 0.23075 0.16338 1.17428 0.81420 0.72060 0.65049 0.93652 0.84941 0.87644 0.19665 0.08268 0.09276 1.17429 0.81422 0.72297 0.62294 0.86169 0.90027 0.89401 0.05622 0.16881 0.16686 1.17460 0.81400 0.76218 0.51354 0.91229 0.85871 0.69709 0.03453 0.12974 0.03942 1.17424 0.81435 0.72222 0.70097 0.91421 0.90898 0.88289 0.22828 0.22513 0.16910 1.17431 0.81427 0.72362 0.61302 0.85553 0.89695 0.89699 0.06880 0.15144 0.15298 1.17422 0.81411 0.72144 0.72264 0.85569 0.89669 0.94396 0.09316 0.15688 0.25067 1.17426 0.81436 0.72458 0.68638 0.90279 0.89862 0.89862 0.20229 0.19841 0.19864 1.17441 0.81399 0.75746 0.38645 0.79080 0.86912 0.91500 0.15187 -0.12010 -0.22690 1.17441 0.81404 0.75424 0.54869 0.79035 0.89517 0.92161 0.19207 0.13776 0.15699 1.17441 0.81404 0.75421 0.54904 0.79260 0.88748 0.92709 0.20255 0.08988 0.19401 1.17442 0.81416 0.75497 0.51832 0.79239 0.88624 0.92527 0.21371 0.04285 0.11154 1.17442 0.81415 0.75498 0.51827 0.79011 0.89234 0.92146 0.19472 0.09495 0.07835 1.17442 0.81418 0.75449 0.53283 0.79602 0.90123 0.90516 0.22513 0.15925 -0.01792 0.51282 0.29673 0.51332 0.28229 0.51323 0.30142 0.51716 0.24676 0.51737 0.24752 0.51332 0.29873 0.50956 0.22857 0.51532 0.29169 0.51550 0.28320 0.51454 0.27730 0.51585 0.29502 0.51261 0.26301 0.51317 0.27346 0.51044 0.26775 0.51404 0.29240 0.51392 0.29111 0.51013 0.27194 0.51007 0.27166 0.51076 0.27767 0.51087 0.27891 0.51130 0.27124 0.51604 0.24761 0.51598 0.24703 0.51665 0.26329 0.51666 0.26322 0.51649 0.26066</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.235985 -0.241294 0.375123 -0.481155 -0.425250 -0.419887 -0.394019 -0.382284 0.063901 -0.740369 -0.347908 -0.629457 -0.698942 0.487892 -0.385311 -0.385301 -0.233866 -0.233765 -0.244794 0.190457 0.204383 0.185349 0.236085 0.235112 0.187953 0.261866 0.192984 0.201297 0.208156 0.189131 0.224379 0.213375 0.221804 0.193560 0.194970 0.217935 0.218276 0.211565 0.210222 0.217461 0.236349 0.236982 0.220058 0.220118 0.222849</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.05818079e+00 3.16332043e-01 -4.62941597e-02</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">2.6896 0.8040 -0.1177</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8097</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.6120 -110.1648 -114.9502</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0762 0.5448 0.4114</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7030 3.7442 -1.0412 3.0762 0.5448 0.4114</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.7442 16.4468 4.0133 -34.5755 -7.6013 -8.1165 -27.2028 -2.5884 6.0127 0.4309</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7900.3093 -1233.3117 -862.8609 125.3037 -4.6474 64.8735 -22.8463 -46.1338 -35.9422 -1412.1397 -1379.8044 -367.5504 5.0288 -24.8058 32.8299</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">-812.7480246</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.157E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.136E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0096191,2.7837273,-0.7741082,2.2871019,0.4050412,0.3058765</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0581808 0.316332 -0.0462942</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="-0.52528724"
                        y3="1.37795911"
                        z3="-1.12928754">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000092848 0.000028519 0.000035142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000086191 0.000058273 -0.000044266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018041 0.000066770 -0.000028325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000036429 -0.000020188 0.000028566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000129062 -0.000029454 0.000071820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000141426 -0.000049637 0.000002311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023500 -0.000024385 -0.000034338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021159 0.000001134 -0.000024375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000041946 -0.000142036 -0.000033766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002483 -0.000023978 0.000038827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019692 0.000014392 -0.000026325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021087 0.000070298 -0.000006301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003629 -0.000019208 0.000014977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000021403 -0.000032448 0.000002257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004342 0.000026309 0.000009036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013047 0.000028490 0.000002290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008288 -0.000019496 -0.000000612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003557 -0.000006883 0.000007444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001654 0.000005621 0.000008717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006123 0.000012696 -0.000008746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000026321 -0.000020802 -0.000000969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000020197 0.000032544 -0.000020030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009247 0.000006079 -0.000022001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010924 -0.000000766 -0.000000093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000038147 0.000027605 -0.000007234</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009400 0.000012687 0.000003690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000019850 -0.000001245 0.000020806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001101 0.000011797 0.000003292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001211 -0.000024734 -0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000025428 0.000065180 -0.000005564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010417 -0.000015602 0.000000322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000008986 -0.000015577 -0.000003851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002832 -0.000016395 0.000012389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003941 -0.000004301 0.000005667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001829 -0.000004530 -0.000007300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004319 -0.000007974 -0.000019556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000007330 -0.000002403 -0.000006217</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001878 0.000009532 0.000006594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000015749 -0.000000287 -0.000004233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002151 -0.000002301 -0.000006999</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000004596 -0.000003412 0.000003873</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000005766 -0.000004247 0.000013304</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.24280252"
                        y3="1.01297829"
                        z3="1.2489088"/>
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                        x3="1.60685874"
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                        z3="-0.30653192"/>
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                        x3="3.14755886"
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                        z3="-0.50947035"/>
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                        x3="0.9322871"
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                        x3="1.22290948"
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                        z3="-1.26663193"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.05087376"
                        y3="0.91645553"
                        z3="-2.37388824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.53895227"
                        y3="0.23322686"
                        z3="1.90912282"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.68681093"
                        y3="1.90408799"
                        z3="1.23731751"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.03491299"
                        y3="-1.08214023"
                        z3="-0.28219377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.46875913"
                        y3="-1.71959718"
                        z3="0.39979002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.79847372"
                        y3="-0.24916396"
                        z3="1.47110184"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.75704118"
                        y3="-1.52788181"
                        z3="0.24028917"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.3614852"
                        y3="2.89005355"
                        z3="0.31709203"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.92101397"
                        y3="-1.2994791"
                        z3="-2.63142201"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.44959738"
                        y3="-1.93512403"
                        z3="-1.95220104"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.9304776"
                        y3="-2.84865514"
                        z3="-1.76202449"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.79377903"
                        y3="0.79478528"
                        z3="0.32778522"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.74989321"
                        y3="-0.47329553"
                        z3="-0.9129524"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.73428631"
                        y3="2.62361721"
                        z3="-0.3452032"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.52543083"
                        y3="2.34420005"
                        z3="1.40435129"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.18649602"
                        y3="-2.24138861"
                        z3="0.86599602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.21972633"
                        y3="-0.97035713"
                        z3="2.1195483"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.48139628"
                        y3="-1.01012945"
                        z3="0.8547884"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.34390346"
                        y3="0.74019824"
                        z3="-1.87405978"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.82270346"
                        y3="0.05494889"
                        z3="2.37444518"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.47283151"
                        y3="-1.48640962"
                        z3="-2.10088024"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.9492045"
                        y3="-2.17399739"
                        z3="2.15930602"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.77889175"
                        y3="-2.95468614"
                        z3="-0.08255985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,7,8,19,17,18,15,16,4,12,5,6,14,9,3,1,2/E:(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,15.3/rA:45OOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s1s2;s7;s8;s9;s11;s12;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000095267</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H26O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.52529"
                        y3="1.37796"
                        z3="-1.12929"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2428"
                        y3="1.01298"
                        z3="1.24891"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.60686"
                        y3="0.3358"
                        z3="-0.30653"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.14756"
                        y3="0.43495"
                        z3="-0.50947"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.93229"
                        y3="1.28104"
                        z3="-1.34087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22291"
                        y3="0.9005"
                        z3="1.0913"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05889"
                        y3="-1.11751"
                        z3="-0.43584"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.01468"
                        y3="-0.46265"
                        z3="0.40447"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.81558"
                        y3="1.87119"
                        z3="0.21537"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.36359"
                        y3="-1.83185"
                        z3="-1.76984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.52807"
                        y3="-0.26842"
                        z3="0.15462"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3383"
                        y3="1.91389"
                        z3="0.40374"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.40502"
                        y3="-1.17213"
                        z3="1.04755"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.02068"
                        y3="0.55994"
                        z3="0.26867"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.48843"
                        y3="0.1074"
                        z3="-0.99104"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.19509"
                        y3="-0.27809"
                        z3="1.39902"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.11716"
                        y3="-1.15176"
                        z3="-1.11942"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.82289"
                        y3="-1.53815"
                        z3="1.27532"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.28841"
                        y3="-1.97921"
                        z3="0.01473"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.45814"
                        y3="1.49255"
                        z3="-0.36335"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.38337"
                        y3="0.19365"
                        z3="-1.56675"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.38352"
                        y3="2.29806"
                        z3="-1.26663"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.05087"
                        y3="0.91646"
                        z3="-2.37389"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.53895"
                        y3="0.23323"
                        z3="1.90912"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.68681"
                        y3="1.90409"
                        z3="1.23732"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.03491"
                        y3="-1.08214"
                        z3="-0.28219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.46876"
                        y3="-1.7196"
                        z3="0.39979"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.79847"
                        y3="-0.24916"
                        z3="1.4711"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.75704"
                        y3="-1.52788"
                        z3="0.24029"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.36149"
                        y3="2.89005"
                        z3="0.31709"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.92101"
                        y3="-1.29948"
                        z3="-2.63142"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.4496"
                        y3="-1.93512"
                        z3="-1.9522"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.93048"
                        y3="-2.84866"
                        z3="-1.76202"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.79378"
                        y3="0.79479"
                        z3="0.32779"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.74989"
                        y3="-0.4733"
                        z3="-0.91295"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.73429"
                        y3="2.62362"
                        z3="-0.3452"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.52543"
                        y3="2.3442"
                        z3="1.40435"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.1865"
                        y3="-2.24139"
                        z3="0.8660"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.21973"
                        y3="-0.97036"
                        z3="2.11955"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.4814"
                        y3="-1.01013"
                        z3="0.85479"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.3439"
                        y3="0.7402"
                        z3="-1.87406"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.8227"
                        y3="0.05495"
                        z3="2.37445"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.47283"
                        y3="-1.48641"
                        z3="-2.10088"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.9492"
                        y3="-2.1740"
                        z3="2.15931"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.77889"
                        y3="-2.95469"
                        z3="-0.08256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
               </bondArray>
               <formula concise="C 17 H 26 O 2"/>
               <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/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,7,8,19,17,18,15,16,4,12,5,6,14,9,3,1,2/E:(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,15.3/rA:45OOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s1s2;s7;s8;s9;s11;s12;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;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-19365.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=000095267-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=3GB</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">000095267</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000308 0.000077 0.092733 0.025828</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">-2.900111e-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">1483.3101760825</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-0.525287"
                                 y3="1.377959"
                                 z3="-1.129288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.242803"
                                 y3="1.012978"
                                 z3="1.248909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.606859"
                                 y3="0.335798"
                                 z3="-0.306532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.147559"
                                 y3="0.434953"
                                 z3="-0.50947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.932287"
                                 y3="1.28104"
                                 z3="-1.340868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.222909"
                                 y3="0.900501"
                                 z3="1.091298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.058885"
                                 y3="-1.117511"
                                 z3="-0.435837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.014676"
                                 y3="-0.462653"
                                 z3="0.404465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.815582"
                                 y3="1.87119"
                                 z3="0.215374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.363589"
                                 y3="-1.831845"
                                 z3="-1.769841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.528069"
                                 y3="-0.268421"
                                 z3="0.154618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.338303"
                                 y3="1.913885"
                                 z3="0.403736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.405022"
                                 y3="-1.172131"
                                 z3="1.047547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.020675"
                                 y3="0.559939"
                                 z3="0.268669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.488434"
                                 y3="0.107395"
                                 z3="-0.991041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.195088"
                                 y3="-0.278089"
                                 z3="1.399022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.11716"
                                 y3="-1.15176"
                                 z3="-1.119423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.822886"
                                 y3="-1.538145"
                                 z3="1.27532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.288414"
                                 y3="-1.979209"
                                 z3="0.014727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.458144"
                                 y3="1.492552"
                                 z3="-0.363347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.383369"
                                 y3="0.193646"
                                 z3="-1.566754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.383523"
                                 y3="2.298059"
                                 z3="-1.266632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.050874"
                                 y3="0.916456"
                                 z3="-2.373888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.538952"
                                 y3="0.233227"
                                 z3="1.909123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.686811"
                                 y3="1.904088"
                                 z3="1.237318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.034913"
                                 y3="-1.08214"
                                 z3="-0.282194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.468759"
                                 y3="-1.719597"
                                 z3="0.39979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.798474"
                                 y3="-0.249164"
                                 z3="1.471102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.757041"
                                 y3="-1.527882"
                                 z3="0.240289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.361485"
                                 y3="2.890054"
                                 z3="0.317092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.921014"
                                 y3="-1.299479"
                                 z3="-2.631422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.449597"
                                 y3="-1.935124"
                                 z3="-1.952201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.930478"
                                 y3="-2.848655"
                                 z3="-1.762024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.793779"
                                 y3="0.794785"
                                 z3="0.327785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.749893"
                                 y3="-0.473296"
                                 z3="-0.912952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.734286"
                                 y3="2.623617"
                                 z3="-0.345203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.525431"
                                 y3="2.3442"
                                 z3="1.404351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.186496"
                                 y3="-2.241389"
                                 z3="0.865996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.219726"
                                 y3="-0.970357"
                                 z3="2.119548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.481396"
                                 y3="-1.010129"
                                 z3="0.854788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.343903"
                                 y3="0.740198"
                                 z3="-1.87406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.822703"
                                 y3="0.054949"
                                 z3="2.374445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.472832"
                                 y3="-1.48641"
                                 z3="-2.10088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.949204"
                                 y3="-2.173997"
                                 z3="2.159306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.778892"
                                 y3="-2.954686"
                                 z3="-0.08256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,7,8,19,17,18,15,16,4,12,5,6,14,9,3,1,2/E:(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,15.3/rA:45OOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s1s2;s7;s8;s9;s11;s12;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.422567 0.000000 2.511787 2.509824 0.000000 3.842295 3.862715 1.557168 0.000000 1.476036 2.856508 1.555114 2.512870 0.000000 2.866210 1.478446 1.555711 2.546266 2.478851 0.000000 3.036091 3.011934 1.558558 2.603483 2.566740 2.536024 0.000000 5.133373 4.584397 2.634506 1.546889 3.948136 3.181806 3.141918 0.000000 1.461391 1.460410 2.915139 4.277226 2.413548 2.421761 3.587483 5.367865 0.000000 3.779021 4.448187 2.626619 3.147929 3.171765 3.958740 1.543595 3.691958 4.733110 0.000000 6.403288 6.011857 3.994199 2.569548 5.075285 4.558306 4.587286 1.546127 6.695038 4.846724 0.000000 2.434010 2.432503 4.308032 5.754639 3.760438 3.765889 4.629809 6.782940 1.534921 5.697274 8.167272 0.000000 7.698750 7.000630 5.208622 3.951972 6.455494 5.581399 5.548386 2.575008 7.879812 5.812826 1.543716 9.294284 0.000000 2.974962 2.980384 4.668529 6.218379 4.328568 4.335978 4.466876 7.110577 2.566058 5.394249 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10.218102 10.239994 11.563519 5.012680 2.506689 4.346970 0.000000 6.161218 6.171813 7.187160 8.631369 7.220961 7.229248 6.130225 9.152828 6.251853 6.468212 10.653906 5.467718 11.381326 3.945539 3.444845 3.444952 2.182548 2.182745 1.096170 9.365123 8.873406 8.183442 7.363565 7.351513 8.194820 5.104079 6.386803 9.127153 8.660378 7.337179 6.459515 7.535656 5.952205 11.225341 10.849063 5.947004 5.947031 11.029428 11.391068 12.448879 4.349808 4.349880 2.514582 2.514721 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H26O2</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="-0.747985"
                                 y3="-1.222219"
                                 z3="1.270077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.424464"
                                 y3="-1.166819"
                                 z3="-1.130151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.408806"
                                 y3="-0.314558"
                                 z3="0.357126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.944903"
                                 y3="-0.402003"
                                 z3="0.596982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.707187"
                                 y3="-1.11329"
                                 z3="1.492088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.039863"
                                 y3="-1.049435"
                                 z3="-0.963508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.876126"
                                 y3="1.148638"
                                 z3="0.290717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.836604"
                                 y3="0.362988"
                                 z3="-0.40926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.023267"
                                 y3="-1.880334"
                                 z3="-0.005371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.168594"
                                 y3="2.024533"
                                 z3="1.527631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.34355"
                                 y3="0.187509"
                                 z3="-0.111215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.543292"
                                 y3="-1.931884"
                                 z3="-0.212373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.244833"
                                 y3="0.961142"
                                 z3="-1.097238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.211608"
                                 y3="-0.565183"
                                 z3="-0.262655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.693405"
                                 y3="0.049124"
                                 z3="0.920967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.358598"
                                 y3="0.123236"
                                 z3="-1.493461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.309103"
                                 y3="1.320437"
                                 z3="0.877052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.973285"
                                 y3="1.394835"
                                 z3="-1.542116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.453001"
                                 y3="1.997848"
                                 z3="-0.356116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.245179"
                                 y3="-1.472583"
                                 z3="0.59223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.167174"
                                 y3="-0.029916"
                                 z3="1.618663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.147456"
                                 y3="-2.135814"
                                 z3="1.555818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.814091"
                                 y3="-0.620899"
                                 z3="2.472005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.376385"
                                 y3="-0.495222"
                                 z3="-1.854337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.494065"
                                 y3="-2.067931"
                                 z3="-0.972465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.215507"
                                 y3="1.104603"
                                 z3="0.124437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.305965"
                                 y3="1.635011"
                                 z3="-0.607869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.634411"
                                 y3="0.017104"
                                 z3="-1.443435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.589079"
                                 y3="1.442925"
                                 z3="-0.386687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.579734"
                                 y3="-2.908226"
                                 z3="0.031389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.706483"
                                 y3="1.61094"
                                 z3="2.44251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.252798"
                                 y3="2.139661"
                                 z3="1.713594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.747713"
                                 y3="3.03619"
                                 z3="1.382862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.599311"
                                 y3="-0.891649"
                                 z3="-0.142827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.551247"
                                 y3="0.524915"
                                 z3="0.925078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.959175"
                                 y3="-2.536225"
                                 z3="0.614213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.720002"
                                 y3="-2.484656"
                                 z3="-1.152923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.036188"
                                 y3="2.046913"
                                 z3="-1.05729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.073762"
                                 y3="0.625889"
                                 z3="-2.137707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.316106"
                                 y3="0.814598"
                                 z3="-0.867281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.57004"
                                 y3="-0.467067"
                                 z3="1.87981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.975139"
                                 y3="-0.335302"
                                 z3="-2.412013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.675926"
                                 y3="1.781181"
                                 z3="1.801664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.07839"
                                 y3="1.913749"
                                 z3="-2.5020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.933352"
                                 y3="2.9825"
                                 z3="-0.392348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,7,8,19,17,18,15,16,4,12,5,6,14,9,3,1,2/E:(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,15.3/rA:45OOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s1s2;s7;s8;s9;s11;s12;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7354389 0.1709531 0.1629341</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= 13861 NPrTT= 69112 LenC2= 12293 LenP2D= 38783.</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= 242 RedAO= T EigKep= 1.11D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45.</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">-812.362479818974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.482247232474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119767413499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.737938777203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255691544729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.741495649899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003556872696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747519609607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006023959708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747726434270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206824663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747748157554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021723284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747754584977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006427424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747946220663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191635685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747948374766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002154104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747948295887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747948424395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747948427468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747948427810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747948427842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.747948427873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-812.747948428</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">8.084428031934e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.857919138225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.753418210521e+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">IVT=      197644 IEndB=      197644 NGot=   402653184 MDV=   402530987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402530987 LenY=   402471982</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">Fock matrices will be formed incrementally for  20 cycles.</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652488 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 780000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.39D+02 7.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.39D+01 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.46D-01 3.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.01D-05 3.70D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.86D-09 6.49D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.55D-13 3.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.18D-16 1.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 605 with 138 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 180.93 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">197.093 -17.438 176.973 -5.482 -1.491 168.720</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">263.381 -44.457 315.634 -12.594 -6.021 329.528</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">PT5576.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T22:17:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.76353 -18.76348 -9.99239 -9.94111 -9.94068 -9.91283 -9.90259 -9.89852 -9.89678 -9.89348 -9.89306 -9.89301 -9.89294 -9.89237 -9.88981 -9.88973 -9.88265 -9.88107 -9.87682 -0.96813 -0.90433 -0.76600 -0.75497 -0.71440 -0.69887 -0.66244 -0.65938 -0.65219 -0.62651 -0.61274 -0.57737 -0.55818 -0.54382 -0.53147 -0.52004 -0.50886 -0.47918 -0.44838 -0.44605 -0.43536 -0.42975 -0.41423 -0.40839 -0.39612 -0.39338 -0.39007 -0.37356 -0.37020 -0.35935 -0.35649 -0.35068 -0.34521 -0.34385 -0.34298 -0.33089 -0.32870 -0.31244 -0.30652 -0.30224 -0.29703 -0.29356 -0.29024 -0.28549 -0.28320 -0.28009 -0.27071 -0.26216 -0.25897 -0.21544 -0.21139 -0.20657 -0.20462</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.02445 -0.02305 0.05405 0.05758 0.07618 0.08612 0.09495 0.09806 0.10148 0.10758 0.11157 0.11471 0.12330 0.12608 0.13485 0.13798 0.14010 0.14282 0.14725 0.15046 0.15299 0.15764 0.15947 0.16441 0.16512 0.17161 0.17291 0.17577 0.18330 0.18585 0.18648 0.18915 0.19306 0.19780 0.20357 0.20489 0.21148 0.22076 0.22168 0.23218 0.23483 0.24223 0.25010 0.25181 0.26122 0.26836 0.27036 0.27916 0.28227 0.29467 0.30052 0.30273 0.31139 0.31883 0.32359 0.33457 0.33710 0.34309 0.34729 0.35402 0.36119 0.36756 0.36957 0.37226 0.37957 0.38258 0.38642 0.39617 0.39971 0.40155 0.41611 0.41994 0.42519 0.43430 0.43739 0.44672 0.44909 0.45414 0.46656 0.48544 0.48757 0.49235 0.49851 0.52541 0.53070 0.53717 0.54556 0.54873 0.56512 0.57254 0.59296 0.61924 0.62964 0.64004 0.65062 0.66984 0.68451 0.69904 0.71672 0.74829 0.75711 0.81412 0.84309 0.86355 0.88105 0.91075 0.91835 0.92041 0.93120 0.94331 0.94925 0.95520 0.97230 0.98122 0.99321 0.99671 1.00169 1.01940 1.02411 1.02800 1.04919 1.05275 1.07882 1.07998 1.09321 1.10637 1.11538 1.12880 1.13981 1.14631 1.15034 1.15653 1.17844 1.18216 1.19473 1.20092 1.21009 1.23140 1.25191 1.25814 1.27764 1.30940 1.32951 1.35632 1.35968 1.41076 1.46055 1.50029 1.52991 1.76773 1.83615 22.33396 22.45606 22.50067 22.54714 22.56250 22.56899 22.60221 22.61310 22.62421 22.64848 22.66116 22.68169 22.68283 22.69030 22.69606 22.70686 22.79216 41.54600 41.57590</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.236019 -0.241363 0.375349 -0.481410 -0.425146 -0.419596 -0.394166 -0.382076 0.063981 -0.740284 -0.347862 -0.629196 -0.698872 0.487689 -0.385295 -0.385274 -0.233823 -0.233783 -0.244781 0.190409 0.204424 0.185292 0.236038 0.235038 0.187850 0.261834 0.192993 0.201244 0.208105 0.189035 0.224359 0.213362 0.221785 0.193528 0.194937 0.217913 0.218234 0.211540 0.210198 0.217445 0.236426 0.236944 0.220038 0.220126 0.222830</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">-0.236019 -0.241363 0.375349 -0.086577 -0.003816 0.003293 0.060660 0.027273 0.253016 -0.080779 0.040603 -0.193049 -0.059689 0.487689 -0.148868 -0.148330 -0.013784 -0.013657 -0.021951</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.05332125e+00 -3.17892923e-01 1.04061290e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97092729e+02 -1.74377071e+01 1.76973052e+02 -5.48181754e+00 -1.49068745e+00 1.68719747e+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">-17.8126 -6.5964 -0.0005 0.0005 0.0006 2.6678 6.2045 23.7970 28.2709</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">1.0798 23.6609 27.6299 35.1412 48.9786 69.2759 82.5541 114.4194 131.8637 178.4594 190.7970 205.0705 220.8344 232.4620 252.0190 273.0138 277.4908 299.4923 325.5051 349.2837 372.2971 402.8728 436.1696 451.2949 467.2422 504.0545 510.3957 526.1957 617.6874 637.1590 683.0540 700.9184 724.4807 728.3950 756.2341 762.9216 775.7108 786.0153 794.8855 849.5056 883.2797 891.3458 898.0609 923.0698 930.1628 944.9835 952.3976 966.0814 971.5646 975.1872 988.2115 992.2603 997.8443 1014.9214 1027.3805 1035.8954 1058.6931 1071.7664 1079.3226 1080.4237 1084.9464 1101.2935 1167.7604 1170.2075 1175.4227 1179.8131 1188.4353 1201.9104 1215.4208 1219.5977 1232.6618 1259.6916 1273.7996 1289.6268 1290.4287 1304.2721 1319.5161 1321.7845 1328.9044 1338.7651 1346.1912 1350.0547 1354.8292 1361.1697 1368.0207 1384.6530 1390.3348 1390.6574 1440.8465 1449.7480 1456.0872 1457.3030 1465.4482 1468.2715 1473.8008 1476.7470 1477.4624 1484.8356 1485.3250 1487.8500 1490.6571 1595.0868 1615.7949 2865.2813 2912.1928 2923.4793 2948.4182 2961.1244 2971.1022 2973.2693 2979.4023 2984.2772 2994.0808 3005.3671 3012.6198 3036.8915 3045.8118 3068.8073 3069.6324 3071.3883 3072.3607 3074.3727 3077.3245 3079.2134 3117.7200 3125.7201 3138.5994 3147.2477 3161.2991</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.5110 3.0445 2.5097 2.4177 3.1120 2.6698 3.8399 2.6466 2.2083 3.9046 3.2087 2.6142 1.1503 3.3000 2.6907 2.5161 2.6850 2.3422 2.2325 1.9407 2.0989 2.7928 2.4955 2.8627 3.4457 3.8724 4.9034 4.7976 6.2384 4.5661 3.4206 1.5766 1.0919 2.7979 3.0675 1.4041 2.4058 1.3407 2.5152 1.2505 2.0668 1.8016 1.7078 1.7481 1.5707 2.2938 6.6049 2.1920 1.4765 2.8112 1.5864 3.4405 1.9841 1.6278 2.2298 2.8711 2.9246 1.7957 2.1004 2.9239 1.5784 2.1109 2.1108 1.0654 1.8209 1.8401 1.1299 1.2889 2.2095 1.4150 1.2592 1.2766 1.3546 1.1649 1.2197 1.4172 1.1630 1.6198 1.2550 1.4506 1.2811 1.4457 1.3983 1.5081 1.3603 7.2035 1.2160 1.2194 2.1604 1.0812 1.1081 1.0828 1.0728 1.0699 1.0650 1.0476 1.0691 1.0707 2.3345 1.0492 1.0776 6.1077 6.1619 1.0823 1.0690 1.0691 1.0610 1.0586 1.0598 1.0370 1.0365 1.0666 1.0929 1.1007 1.0603 1.1037 1.0957 1.1004 1.1018 1.0976 1.0993 1.0975 1.0951 1.0949 1.0841 1.0876 1.0925 1.0967 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0000 0.0010 0.0011 0.0018 0.0044 0.0075 0.0154 0.0204 0.0226 0.0733 0.0688 0.0648 0.0331 0.1051 0.1007 0.1105 0.1218 0.1238 0.1394 0.1395 0.1714 0.2671 0.2797 0.3435 0.4432 0.5797 0.7526 0.7826 1.4024 1.0922 0.9403 0.4564 0.3377 0.8746 1.0336 0.4815 0.8529 0.4880 0.9363 0.5317 0.9500 0.8433 0.8115 0.8776 0.8007 1.2068 3.5298 1.2053 0.8211 1.5751 0.9128 1.9958 1.1640 0.9879 1.3867 1.8152 1.9313 1.2153 1.4416 2.0109 1.0947 1.5085 1.6959 0.8596 1.4823 1.5091 0.9402 1.0970 1.9230 1.2400 1.1273 1.1935 1.2950 1.1415 1.1967 1.4204 1.1930 1.6674 1.3059 1.5319 1.3679 1.5525 1.5122 1.6463 1.4999 8.1373 1.3849 1.3895 2.6425 1.3388 1.3842 1.3549 1.3575 1.3590 1.3630 1.3461 1.3749 1.3909 3.0345 1.3684 1.4108 9.1559 9.4784 5.2352 5.3415 5.3835 5.4342 5.4688 5.5122 5.4014 5.4208 5.5965 5.7724 5.8575 5.6699 5.9975 5.9889 6.1060 6.1170 6.1003 6.1137 6.1119 6.1104 6.1165 6.2085 6.2604 6.3409 6.4005 6.4866</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.0147 0.0353 0.0620 0.1102 0.1111 0.3176 0.7795 0.2919 0.4314 2.0222 0.4701 1.1192 0.2421 3.6346 1.6601 0.4552 1.1863 1.3023 0.7646 1.9763 1.3981 0.0017 1.4358 0.8412 3.0688 4.4995 4.1798 13.4352 0.0625 1.1260 12.7616 77.6188 8.3946 8.1371 17.1854 6.2009 14.5541 5.8084 45.1418 0.5746 9.1941 9.5066 1.1737 6.9141 3.0695 4.1154 22.6970 19.5291 3.0928 32.5596 0.0525 0.3027 25.5870 17.6105 8.6114 2.3979 2.1728 6.2437 1.1162 154.3257 17.3466 17.7958 2.1278 0.1402 17.2777 4.5705 0.4080 3.3787 3.4869 3.8939 4.4827 2.1753 5.4598 7.1837 0.9783 14.8630 1.7200 11.1009 0.3910 1.6407 3.8012 10.1958 20.4780 2.3151 0.1922 0.2171 16.1993 13.2535 7.6333 7.0824 13.3700 4.0088 0.6694 5.5233 3.8705 17.0036 16.9439 10.6668 15.5614 7.2257 6.3043 0.5234 5.1181 92.6694 27.6933 109.1660 46.5159 11.7435 50.3306 42.3585 31.0601 22.8323 21.9965 0.8565 37.0047 55.7114 0.0740 66.8840 14.4091 32.9361 60.9082 39.1410 57.2860 20.7106 1.1440 2.0715 29.6082 43.5004 15.8660</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">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 1 1 1 1 1 1</array>
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               </property>
            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.007E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.701E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3924413</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4125175</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H26O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0579764 0.3160899 -0.0462976</array>
                  <array dataType="xsd:double"
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H26O2/c1-3-5-11-17(4-2)13-18-16(19-14-17)12-15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,7,8,19,17,18,15,16,4,12,5,6,14,9,3,1,2/E:(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,15.3/rA:45OOCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s1s2;s7;s8;s9;s11;s12;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
