<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000024468</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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="1.6969"
                        y3="-0.2611"
                        z3="-0.8318"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.4539"
                        y3="0.0269"
                        z3="-1.2201"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.0966"
                        y3="-1.3672"
                        z3="1.5075"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.9192"
                        y3="-0.0843"
                        z3="0.0988"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4545"
                        y3="0.6801"
                        z3="-0.2654"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6292"
                        y3="-0.8979"
                        z3="0.0371"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8212"
                        y3="0.4628"
                        z3="0.0312"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3722"
                        y3="-0.4213"
                        z3="-0.5410"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.9568"
                        y3="-0.7611"
                        z3="0.9964"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3209"
                        y3="-0.8496"
                        z3="0.0436"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1414"
                        y3="-1.7185"
                        z3="-0.5245"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4853"
                        y3="-1.9321"
                        z3="-0.2326"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0453"
                        y3="1.9924"
                        z3="-0.2777"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6477"
                        y3="1.5643"
                        z3="0.3070"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.2789"
                        y3="-0.0052"
                        z3="1.0229"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7903"
                        y3="3.0750"
                        z3="-0.0015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1343"
                        y3="2.8614"
                        z3="0.2903"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7178"
                        y3="-1.1527"
                        z3="0.3419"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.7423"
                        y3="-1.2119"
                        z3="-0.7820"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.7092"
                        y3="0.9324"
                        z3="0.4499"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8350"
                        y3="-1.8950"
                        z3="-0.3699"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.2152"
                        y3="-1.0053"
                        z3="1.0480"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.1569"
                        y3="-1.7771"
                        z3="0.6344"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5667"
                        y3="-0.8458"
                        z3="2.0172"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.4921"
                        y3="-2.5729"
                        z3="-0.7470"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8716"
                        y3="-2.9485"
                        z3="-0.2254"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0906"
                        y3="2.1942"
                        z3="-0.5015"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7027"
                        y3="1.4417"
                        z3="0.5405"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.7456"
                        y3="0.0224"
                        z3="0.0335"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.1337"
                        y3="1.0242"
                        z3="1.3654"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.9780"
                        y3="-0.4950"
                        z3="1.7083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3913"
                        y3="4.0851"
                        z3="-0.0142"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.7840"
                        y3="3.7049"
                        z3="0.5054"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.7716"
                        y3="0.4405"
                        z3="-1.7762"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.1681"
                        y3="-2.2174"
                        z3="-0.8271"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2709"
                        y3="-0.9857"
                        z3="-1.7426"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5258"
                        y3="-0.4736"
                        z3="-0.5936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 16 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,9,17,16,14,13,12,11,6,18,4,10,7,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:37OOO1CC3CC3C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s5;s1s5;s4;s7;s8;s10s11;s5;s7;s9;s13;s14s16;s3s10;s18;s4;s6;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19332.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=000024468.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000024468</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 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 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="37">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 8 4 34 18 6 9 20 7 8 13 21 22 10 14 11 15 23 24 12 18 12 25 26 16 27 17 28 29 30 31 17 32 33 19 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4247 1.3657 1.4275 0.9725 1.2442 1.5264 1.5298 1.0959 1.4153 1.4044 1.4043 1.0965 1.0977 1.4044 1.4044 1.3953 1.5232 1.097 1.0961 1.3951 1.4602 1.3917 1.0867 1.0874 1.3952 1.0879 1.3951 1.0875 1.0943 1.0946 1.0947 1.3918 1.0861 1.0862 1.5219 1.0929 1.0937 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 4 2 2 2 6 6 9 7 7 8 1 1 1 4 4 21 5 5 10 1 1 5 4 4 4 15 15 23 7 7 12 8 8 12 10 10 11 5 5 16 7 7 17 9 9 9 29 29 30 13 13 17 14 14 16 3 3 10 18 18 18 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">8 34 6 9 20 9 20 20 8 13 13 4 21 22 21 22 22 10 14 14 5 11 11 15 23 24 23 24 24 12 18 18 12 25 25 11 26 26 16 27 27 17 28 28 29 30 31 30 31 31 17 32 32 16 33 33 10 19 19 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">116.9018 107.376 108.7075 108.8146 107.1877 111.1687 110.2122 110.6352 119.2838 119.2747 121.4415 109.8437 107.6327 111.0148 109.944 109.4925 108.8851 119.2705 119.2761 121.4534 121.3834 117.9457 120.6709 112.2948 109.8676 109.8302 107.8814 109.3338 107.4988 120.6804 122.4239 116.8957 120.0412 120.9294 119.0267 120.0532 120.7434 119.2032 120.6788 121.1396 118.1816 120.6827 121.6457 117.6716 111.529 110.9177 110.0696 108.4075 107.7586 108.0344 120.0508 119.9542 119.995 120.0371 119.9677 119.9953 121.2255 118.6956 120.079 109.18 110.5132 109.2085 108.7825 110.4463 108.7045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">8 8 8 6 6 34 34 34 2 2 2 9 9 9 20 20 20 2 2 2 6 6 6 20 20 20 8 8 13 13 7 7 13 13 7 7 8 8 5 5 14 14 5 5 10 10 1 1 5 5 4 4 4 23 23 23 24 24 24 7 7 18 18 7 7 12 12 8 8 25 25 5 5 27 27 7 7 28 28 13 13 32 32 3 3 3 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">6 6 6 8 8 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 18 18 18 18 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 21 22 5 11 6 9 20 1 21 22 1 21 22 1 21 22 15 23 24 15 23 24 15 23 24 10 14 10 14 1 11 1 11 16 27 16 27 12 18 12 18 17 28 17 28 12 25 12 25 29 30 31 29 30 31 29 30 31 11 26 11 26 3 19 3 19 10 26 10 26 17 32 17 32 16 33 16 33 14 33 14 33 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-149.1447 91.1713 -27.9023 119.9795 -59.9971 57.5421 178.7506 -61.5729 -58.7588 59.5051 179.0891 -178.5122 -60.2483 59.3358 58.4433 176.7072 -63.7087 57.5396 -62.528 179.426 177.2292 57.1616 -60.8844 -59.9695 179.9628 61.9169 0.007 179.9892 -179.9941 -0.0119 -179.9704 0.0056 0.0307 -179.9933 0.0022 179.9837 -179.9989 -0.0174 -0.0086 179.9342 -179.9903 -0.0475 0.0163 -179.939 179.9981 0.0428 179.96 -0.6502 -0.0168 179.373 -62.9356 58.0077 177.5127 58.2784 179.2217 -61.2732 174.8957 -64.161 55.344 -0.0026 -179.8663 -179.9484 0.1878 -89.9797 90.049 89.9651 -90.0062 0.0153 179.8811 -179.3861 0.4798 0.0033 179.9972 -179.9787 0.0152 -0.011 -179.9974 179.9461 -0.0403 0.001 179.9875 -179.9929 -0.0064 -61.4216 178.9664 59.4326 118.5504 -1.0616 -120.5954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 9811 LenP2D= 31480.</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= 226 RedAO= T EigKep= 2.77D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 17 out of a maximum of 202</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="105">0.00150 0.00334 0.00415 0.00453 0.00653 0.00969 0.01336 0.01821 0.01874 0.01973 0.02016 0.02053 0.02067 0.02093 0.02100 0.02154 0.02169 0.02170 0.02173 0.02180 0.02185 0.02224 0.02591 0.03336 0.03661 0.04488 0.04900 0.05127 0.05553 0.05589 0.05668 0.05748 0.06654 0.07172 0.07410 0.08245 0.11097 0.12122 0.13542 0.14355 0.15543 0.15916 0.15963 0.15998 0.16001 0.16007 0.16010 0.16023 0.16043 0.16190 0.16246 0.16474 0.16694 0.19187 0.21492 0.21976 0.22008 0.22424 0.22616 0.23345 0.24460 0.24638 0.24784 0.25163 0.25545 0.29435 0.29781 0.30104 0.30295 0.31696 0.32887 0.33941 0.34026 0.34097 0.34141 0.34168 0.34265 0.34304 0.34356 0.34414 0.34553 0.34651 0.35078 0.35150 0.35250 0.35257 0.35344 0.35976 0.37267 0.38640 0.40004 0.41590 0.41891 0.43599 0.44030 0.45151 0.45788 0.45902 0.46142 0.47436 0.49787 0.52131 0.53470 0.54601 0.84474</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.36566836D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00137152 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000079 0.00000039 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.79910 2.64104 2.78102 1.87499 2.40004 2.89584 2.90444 2.10318 2.74393 2.72918 2.70501 2.09371 2.09380 2.74514 2.71379 2.64705 2.91483 2.09255 2.09495 2.65931 2.84505 2.67875 2.06502 2.06894 2.63852 2.06605 2.64126 2.06179 2.08394 2.09071 2.08768 2.69554 2.06940 2.07035 2.89125 2.08414 2.08188 2.09223 2.06961 1.88106 1.91744 1.86747 1.91717 1.95499 1.89001 1.91680 2.08202 2.09811 2.10283 1.84341 1.90982 1.91187 1.92639 1.94773 1.92284 2.07806 2.04336 2.16044 2.01348 2.16128 2.10837 1.95770 1.88919 1.90138 1.91617 1.92180 1.87548 2.07144 2.20718 2.00403 2.08232 2.12020 2.08051 2.14204 2.05113 2.08980 2.10839 2.06774 2.10686 2.12410 2.08715 2.07150 1.92177 1.93896 1.93779 1.88596 1.89484 1.88294 2.08733 2.10022 2.09545 2.10420 2.08885 2.09005 2.09003 2.06986 2.12037 1.87778 1.97742 1.92636 1.91755 1.86350 1.89786 3.07667 1.00305 -1.10660 3.11502 -0.01549 0.91970 3.04573 -1.15760 -1.07819 0.98438 3.12873 3.13205 -1.08856 1.05578 1.01569 3.07827 -1.06057 1.11741 -0.99931 -3.03358 -3.06352 1.10294 -0.93133 -0.96268 -3.07940 1.16951 -0.01093 3.07742 -3.12982 -0.04147 3.11348 -0.03882 -0.05087 3.08000 0.01455 3.13545 -3.10407 0.01684 0.05723 -3.04751 -3.02731 0.15113 0.03903 -3.07046 3.12462 0.01513 -3.11224 0.01032 0.04101 -3.11962 -0.98676 1.10193 -3.08579 1.11438 -3.08012 -0.98465 -3.10728 -1.01860 1.07687 -0.05718 3.10673 3.05176 -0.06752 -2.69867 0.52623 0.47854 -2.57975 0.00794 3.12674 -3.11506 0.00374 0.01670 3.13787 -3.10374 0.01742 -0.00910 -3.13686 3.10066 -0.02710 -0.01975 3.10800 -3.14097 -0.01322 -0.56696 -2.69010 1.46011 2.49226 0.36912 -1.76386</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">-0.00009 0.00007 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00006 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00001 0.00008 0.00000 0.00004 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">-0.00016 -0.00001 -0.00004 0.00001 0.00004 0.00005 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00001 0.00004 -0.00009 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00009 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00010 0.00001 -0.00002 -0.00005 -0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00017 -0.00018 0.00001 -0.00007 0.00006 -0.00002 -0.00005 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00007 -0.00004 0.00008 -0.00009 0.00018 -0.00009 -0.00019 0.00000 0.00017 -0.00042 -0.00047 -0.00047 -0.00012 -0.00005 0.00006 0.00003 0.00004 -0.00018 -0.00006 -0.00018 -0.00019 -0.00006 -0.00018 -0.00013 -0.00001 -0.00013 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00003 0.00002 0.00003 -0.00010 -0.00026 -0.00002 -0.00018 0.00001 -0.00006 -0.00007 -0.00015 0.00009 0.00004 0.00017 0.00013 0.00023 0.00012 0.00040 0.00029 0.00014 0.00024 -0.00003 0.00007 0.00002 0.00008 0.00010 0.00016 -0.00007 -0.00008 -0.00008 -0.00007 -0.00009 -0.00009 -0.00005 -0.00007 -0.00007 -0.00020 -0.00015 -0.00009 -0.00005 -0.00039 0.00005 -0.00049 -0.00005 0.00003 -0.00001 -0.00002 -0.00007 0.00005 0.00000 0.00009 0.00004 -0.00001 0.00002 -0.00011 -0.00008 -0.00009 -0.00012 -0.00004 -0.00007 -0.00155 -0.00135 -0.00164 -0.00198 -0.00179 -0.00208</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">-0.00011 0.00018 -0.00006 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00011 -0.00004 0.00007 0.00002 0.00000 0.00002 0.00015 -0.00004 0.00001 0.00002 -0.00004 -0.00007 0.00013 -0.00007 -0.00003 0.00000 -0.00010 -0.00001 -0.00009 -0.00003 0.00002 0.00001 -0.00001 0.00007 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00008 0.00013 -0.00012 0.00001 -0.00009 -0.00004 0.00015 -0.00012 0.00010 -0.00008 0.00004 0.00005 -0.00006 -0.00004 0.00019 -0.00009 0.00004 -0.00004 -0.00006 -0.00010 0.00016 -0.00018 0.00005 0.00012 -0.00010 -0.00008 0.00006 0.00003 0.00008 0.00001 0.00006 -0.00023 0.00017 -0.00007 0.00001 0.00006 0.00001 -0.00005 0.00004 -0.00001 -0.00011 0.00013 0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00009 -0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00005 0.00003 0.00004 -0.00007 -0.00015 -0.00007 0.00023 -0.00007 0.00030 0.00001 -0.00002 -0.00054 0.00027 -0.00077 -0.00061 -0.00065 0.00070 0.00101 -0.00083 -0.00070 -0.00066 0.00121 0.00108 0.00099 0.00122 0.00110 0.00101 0.00109 0.00096 0.00087 0.00001 0.00009 0.00008 0.00005 0.00012 0.00012 0.00006 0.00014 0.00013 0.00018 0.00017 0.00002 0.00001 -0.00002 -0.00033 0.00014 -0.00016 -0.00007 0.00009 -0.00023 -0.00008 0.00009 -0.00004 0.00011 -0.00001 0.00007 0.00014 0.00005 0.00012 -0.00014 0.00004 0.00019 0.00037 0.00006 0.00001 0.00007 -0.00009 -0.00014 -0.00008 0.00000 -0.00005 0.00001 -0.00023 -0.00015 -0.00013 -0.00005 -0.00034 -0.00052 -0.00046 -0.00064 0.00010 0.00001 -0.00008 -0.00017 0.00005 0.00004 -0.00010 -0.00012 -0.00009 -0.00003 -0.00016 -0.00011 0.00002 -0.00003 0.00004 -0.00001 0.00025 0.00013 -0.00044 0.00042 0.00031 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">-0.00027 0.00017 -0.00010 0.00003 0.00003 0.00003 0.00000 0.00005 0.00013 -0.00006 0.00008 0.00004 0.00002 0.00001 0.00017 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00003 -0.00011 -0.00002 0.00000 -0.00010 0.00000 -0.00009 -0.00002 0.00002 0.00002 -0.00001 0.00008 0.00001 0.00000 0.00004 0.00007 -0.00008 0.00005 0.00021 -0.00010 0.00002 -0.00009 0.00000 0.00012 -0.00014 0.00008 -0.00010 0.00004 0.00007 -0.00005 0.00006 0.00020 -0.00010 -0.00001 -0.00010 -0.00006 -0.00012 0.00017 -0.00018 0.00004 0.00013 -0.00010 -0.00009 0.00004 0.00004 0.00009 0.00002 0.00008 -0.00007 0.00000 -0.00006 -0.00006 0.00012 -0.00001 -0.00010 0.00011 0.00000 -0.00014 0.00014 0.00004 -0.00005 0.00001 -0.00004 -0.00001 0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00003 0.00002 -0.00004 -0.00022 -0.00011 0.00031 -0.00016 0.00048 -0.00007 -0.00021 -0.00054 0.00044 -0.00119 -0.00108 -0.00112 0.00058 0.00096 -0.00077 -0.00066 -0.00062 0.00102 0.00102 0.00081 0.00104 0.00103 0.00082 0.00096 0.00095 0.00074 0.00008 0.00016 0.00016 0.00013 0.00020 0.00020 0.00008 0.00016 0.00016 0.00008 -0.00009 0.00000 -0.00017 -0.00002 -0.00039 0.00006 -0.00031 0.00002 0.00013 -0.00006 0.00005 0.00031 0.00008 0.00051 0.00028 0.00021 0.00038 0.00002 0.00019 -0.00012 0.00012 0.00029 0.00053 -0.00001 -0.00007 -0.00001 -0.00016 -0.00022 -0.00016 -0.00006 -0.00012 -0.00006 -0.00043 -0.00030 -0.00023 -0.00010 -0.00072 -0.00046 -0.00095 -0.00069 0.00013 0.00000 -0.00010 -0.00023 0.00011 0.00004 -0.00001 -0.00008 -0.00010 -0.00001 -0.00027 -0.00018 -0.00007 -0.00015 0.00000 -0.00008 -0.00130 -0.00122 -0.00208 -0.00156 -0.00148 -0.00234</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.79883 2.64121 2.78092 1.87502 2.40006 2.89587 2.90444 2.10323 2.74406 2.72912 2.70509 2.09375 2.09382 2.74514 2.71396 2.64705 2.91484 2.09258 2.09492 2.65928 2.84508 2.67864 2.06500 2.06894 2.63842 2.06605 2.64117 2.06177 2.08396 2.09073 2.08768 2.69562 2.06941 2.07035 2.89129 2.08421 2.08180 2.09228 2.06982 1.88096 1.91747 1.86738 1.91717 1.95511 1.88987 1.91688 2.08192 2.09815 2.10289 1.84337 1.90988 1.91207 1.92628 1.94772 1.92274 2.07800 2.04324 2.16061 2.01330 2.16133 2.10850 1.95760 1.88910 1.90142 1.91621 1.92189 1.87550 2.07152 2.20711 2.00403 2.08226 2.12014 2.08063 2.14202 2.05104 2.08991 2.10839 2.06760 2.10700 2.12414 2.08710 2.07151 1.92173 1.93895 1.93787 1.88595 1.89483 1.88295 2.08734 2.10024 2.09542 2.10423 2.08886 2.09001 2.08981 2.06975 2.12068 1.87762 1.97790 1.92629 1.91734 1.86295 1.89830 3.07548 1.00197 -1.10771 3.11560 -0.01453 0.91892 3.04507 -1.15821 -1.07717 0.98540 3.12953 3.13308 -1.08753 1.05661 1.01665 3.07922 -1.05983 1.11750 -0.99915 -3.03343 -3.06339 1.10315 -0.93113 -0.96260 -3.07925 1.16966 -0.01084 3.07733 -3.12981 -0.04164 3.11347 -0.03921 -0.05081 3.07969 0.01457 3.13559 -3.10413 0.01689 0.05754 -3.04743 -3.02680 0.15141 0.03924 -3.07007 3.12464 0.01533 -3.11236 0.01044 0.04130 -3.11909 -0.98677 1.10186 -3.08580 1.11422 -3.08034 -0.98481 -3.10734 -1.01871 1.07681 -0.05761 3.10642 3.05153 -0.06762 -2.69940 0.52576 0.47759 -2.58043 0.00806 3.12673 -3.11516 0.00351 0.01680 3.13790 -3.10375 0.01735 -0.00920 -3.13687 3.10039 -0.02728 -0.01982 3.10785 -3.14097 -0.01331 -0.56826 -2.69132 1.45803 2.49069 0.36764 -1.76620</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000092 0.000019 0.005796 0.001372</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">-1.878638e-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 8 4 34 18 6 9 20 7 8 13 21 22 10 14 11 15 23 24 12 18 12 25 26 16 27 17 28 29 30 31 17 32 33 19 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4812 1.3976 1.4717 0.9922 1.27 1.5324 1.537 1.113 1.452 1.4442 1.4314 1.1079 1.108 1.4527 1.4361 1.4008 1.5425 1.1073 1.1086 1.4072 1.5055 1.4175 1.0928 1.0948 1.3962 1.0933 1.3977 1.0911 1.1028 1.1064 1.1048 1.4264 1.0951 1.0956 1.53 1.1029 1.1017 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =    0.0001|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">6 4 2 2 2 6 6 9 7 7 8 1 1 1 4 4 21 5 5 10 1 1 5 4 4 4 15 15 23 7 7 12 8 8 12 10 10 11 5 5 16 7 7 17 9 9 9 29 29 30 13 13 17 14 14 16 3 3 10 18 18 18 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">8 34 6 9 20 9 20 20 8 13 13 4 21 22 21 22 22 10 14 14 5 11 11 15 23 24 23 24 24 12 18 18 12 25 25 11 26 26 16 27 27 17 28 28 29 30 31 30 31 31 17 32 32 16 33 33 10 19 19 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">118.5798 107.7767 109.8614 106.9981 109.8458 112.0125 108.2898 109.8245 119.291 120.2129 120.4832 105.6198 109.4248 109.5418 110.3739 111.5965 110.1708 119.0641 117.0758 123.7841 115.3639 123.8323 120.8007 112.1679 108.2426 108.941 109.7883 110.1111 107.4572 118.685 126.462 114.8227 119.3081 121.4787 119.2044 122.7296 117.5213 119.7368 120.8019 118.4729 120.7144 121.7021 119.5847 118.6883 110.1094 111.0944 111.027 108.0578 108.5665 107.8847 119.5953 120.3336 120.0607 120.5619 119.6821 119.7512 119.7499 118.5942 121.4882 107.5891 113.2977 110.3724 109.8677 106.7705 108.7394</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-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 =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">8 8 8 6 6 34 34 34 2 2 2 9 9 9 20 20 20 2 2 2 6 6 6 20 20 20 8 8 13 13 7 7 13 13 7 7 8 8 5 5 14 14 5 5 10 10 1 1 5 5 4 4 4 23 23 23 24 24 24 7 7 18 18 7 7 12 12 8 8 25 25 5 5 27 27 7 7 28 28 13 13 32 32 3 3 3 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">6 6 6 8 8 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 18 18 18 18 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">4 21 22 5 11 6 9 20 1 21 22 1 21 22 1 21 22 15 23 24 15 23 24 15 23 24 10 14 10 14 1 11 1 11 16 27 16 27 12 18 12 18 17 28 17 28 12 25 12 25 29 30 31 29 30 31 29 30 31 11 26 11 26 3 19 3 19 10 26 10 26 17 32 17 32 16 33 16 33 14 33 14 33 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">176.2803 57.4704 -63.4032 178.4776 -0.8876 52.6947 174.5074 -66.3255 -61.776 56.4008 179.2627 179.453 -62.3701 60.4918 58.195 176.3718 -60.7663 64.0231 -57.256 -173.8115 -175.5268 63.194 -53.3614 -55.1576 -176.4368 67.0077 -0.626 176.3229 -179.3252 -2.3763 178.3895 -2.2244 -2.9149 176.4712 0.8335 179.6483 -177.85 0.9648 3.2791 -174.6095 -173.4521 8.6593 2.2363 -175.9242 179.0275 0.867 -178.3183 0.591 2.3495 -178.7412 -56.5372 63.1357 -176.8028 63.8495 -176.4776 -56.4161 -178.0341 -58.3612 61.7003 -3.2763 178.0022 174.8529 -3.8686 -154.6226 30.1506 27.4181 -147.8086 0.4547 179.1489 -178.4798 0.2145 0.9568 179.7865 -177.8314 0.9983 -0.5216 -179.729 177.6549 -1.5525 -1.1316 178.0753 -179.9645 -0.7576 -32.4846 -154.1313 83.658 142.7957 21.1491</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6969"
                                 y3="-0.2611"
                                 z3="-0.8318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.4539"
                                 y3="0.0269"
                                 z3="-1.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.0966"
                                 y3="-1.3672"
                                 z3="1.5075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.9192"
                                 y3="-0.0843"
                                 z3="0.0988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4545"
                                 y3="0.6801"
                                 z3="-0.2654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6292"
                                 y3="-0.8979"
                                 z3="0.0371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8212"
                                 y3="0.4628"
                                 z3="0.0312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3722"
                                 y3="-0.4213"
                                 z3="-0.5410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.9568"
                                 y3="-0.7611"
                                 z3="0.9964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3209"
                                 y3="-0.8496"
                                 z3="0.0436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1414"
                                 y3="-1.7185"
                                 z3="-0.5245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4853"
                                 y3="-1.9321"
                                 z3="-0.2326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0453"
                                 y3="1.9924"
                                 z3="-0.2777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6477"
                                 y3="1.5643"
                                 z3="0.3070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.2789"
                                 y3="-0.0052"
                                 z3="1.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7903"
                                 y3="3.0750"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1343"
                                 y3="2.8614"
                                 z3="0.2903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7178"
                                 y3="-1.1527"
                                 z3="0.3419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.7423"
                                 y3="-1.2119"
                                 z3="-0.7820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.7092"
                                 y3="0.9324"
                                 z3="0.4499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.8350"
                                 y3="-1.8950"
                                 z3="-0.3699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.2152"
                                 y3="-1.0053"
                                 z3="1.0480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.1569"
                                 y3="-1.7771"
                                 z3="0.6344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.5667"
                                 y3="-0.8458"
                                 z3="2.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.4921"
                                 y3="-2.5729"
                                 z3="-0.7470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8716"
                                 y3="-2.9485"
                                 z3="-0.2254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.0906"
                                 y3="2.1942"
                                 z3="-0.5015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7027"
                                 y3="1.4417"
                                 z3="0.5405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.7456"
                                 y3="0.0224"
                                 z3="0.0335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.1337"
                                 y3="1.0242"
                                 z3="1.3654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.9780"
                                 y3="-0.4950"
                                 z3="1.7083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.3913"
                                 y3="4.0851"
                                 z3="-0.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.7840"
                                 y3="3.7049"
                                 z3="0.5054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.7716"
                                 y3="0.4405"
                                 z3="-1.7762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.1681"
                                 y3="-2.2174"
                                 z3="-0.8271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.2709"
                                 y3="-0.9857"
                                 z3="-1.7426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.5258"
                                 y3="-0.4736"
                                 z3="-0.5936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,9,17,16,14,13,12,11,6,18,4,10,7,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:37OOO1CC3CC3C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s5;s1s5;s4;s7;s8;s10s11;s5;s7;s9;s13;s14s16;s3s10;s18;s4;s6;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.799066 0.000000 6.345110 9.082641 0.000000 2.415759 1.427504 8.239133 0.000000 2.415613 5.042868 4.538668 4.454907 0.000000 1.424670 2.401112 6.900631 1.526385 3.477182 0.000000 3.694026 6.413473 3.271973 5.766809 1.415295 4.653773 0.000000 1.365672 4.162011 5.006122 3.619962 1.404447 2.378108 2.433115 0.000000 3.770844 2.405561 9.088049 1.529823 5.740328 2.521248 6.954914 4.847434 0.000000 4.153959 6.947165 2.358818 6.287096 2.432881 4.950340 1.404367 2.788904 7.340339 0.000000 2.365966 4.964581 4.460498 4.421265 2.432786 2.943638 2.808665 1.395272 5.405682 2.414114 0.000000 3.643855 6.331424 3.188408 5.721260 2.808418 4.251049 2.432687 2.414111 6.662007 1.395106 1.391725 0.000000 2.848345 4.918034 5.623983 4.411523 1.404309 3.889662 2.432883 2.449926 5.773034 3.712021 3.723781 4.212656 0.000000 4.848144 7.424847 3.483418 6.773877 2.433018 5.829318 1.404447 3.712345 7.981928 2.450121 4.213040 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7494874 0.1778539 0.1557384</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            delimiter="|"
                            dictRef="x:label"
                            size="226">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   O  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13212 0.85961 0.92613 0.88875 0.99277 1.30716 1.19816 0.16634 0.43813 0.38747 1.13228 0.85954 0.93993 0.91223 1.17006 1.30430 0.99469 0.41524 0.49222 0.22977 1.13254 0.85914 0.97880 0.86363 1.31574 0.94679 1.10858 0.40524 0.33508 0.22825 1.17440 0.81404 0.74647 0.52741 0.87518 0.93510 0.76007 0.05652 0.17599 -0.00357 1.17423 0.81369 0.75598 0.39749 0.92464 0.93630 0.80594 -0.15979 -0.04138 0.18816 1.17436 0.81407 0.74891 0.60092 0.84119 0.90328 0.87369 0.06136 0.12822 0.17430 1.17425 0.81369 0.75576 0.42701 0.92129 0.93293 0.80100 -0.18752 -0.06633 0.18019 1.17433 0.81378 0.77050 0.30168 0.78633 0.96945 0.81940 -0.02581 -0.00219 0.17545 1.17424 0.81423 0.72764 0.59457 0.86981 0.90699 0.90806 0.05965 0.15950 0.15641 1.17422 0.81375 0.75770 0.36751 0.91371 0.93238 0.81314 -0.06635 -0.15221 0.19847 1.17429 0.81401 0.74873 0.53476 0.92842 0.93239 0.79527 0.09550 0.12468 0.25434 1.17433 0.81399 0.75037 0.54539 0.91672 0.94476 0.77730 0.07972 0.15361 0.23716 1.17433 0.81397 0.75196 0.54716 0.94765 0.91964 0.76450 0.19659 0.05209 0.23398 1.17432 0.81394 0.75139 0.55551 0.93714 0.92668 0.77349 0.18910 0.03912 0.22948 1.17420 0.81435 0.72599 0.67586 0.87952 0.90709 0.93965 0.15393 0.18712 0.24057 1.17437 0.81410 0.75487 0.51840 0.91793 0.94644 0.76459 -0.00962 0.13500 0.22587 1.17437 0.81408 0.75538 0.51982 0.92478 0.94043 0.76235 0.03858 0.09528 0.23420 1.17460 0.81367 0.79258 0.40090 0.93489 0.66488 0.87388 0.12378 0.19796 0.02669 1.17419 0.81426 0.73269 0.68087 0.90964 0.93624 0.90304 0.18395 0.23193 0.17495 0.52258 0.28102 0.51895 0.25981 0.51709 0.27636 0.51575 0.27348 0.51713 0.28522 0.51724 0.23654 0.51909 0.23127 0.51685 0.22432 0.51986 0.23354 0.51163 0.23467 0.51584 0.27932 0.51571 0.27099 0.52022 0.24236 0.52002 0.24313 0.49325 0.14809 0.50690 0.23723 0.51227 0.24612 0.50732 0.23946</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2206 0.5875 -0.9828</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1661</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.5988 -100.2798 -120.3047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4653 17.3981 3.9014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.2044 13.1146 -6.9102 -4.4653 17.3981 3.9014</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-108.7897 14.9114 -12.6167 -17.3136 17.2837 -11.1890 11.1818 6.9577 -7.3936 -28.4685</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7590.2710 -1395.6962 -464.4914 -119.8002 309.3327 -12.9787 23.4040 -47.3478 -10.0780 -1412.0541 -1394.2183 -372.4023 59.7976 -14.7389 -14.1099</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="1.710252"
                                 y3="0.142417"
                                 z3="0.244371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.228066"
                                 y3="0.397339"
                                 z3="-1.016447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.119268"
                                 y3="-2.572876"
                                 z3="0.529825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.093589"
                                 y3="-0.127303"
                                 z3="0.351918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.593707"
                                 y3="0.780146"
                                 z3="0.013512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.761253"
                                 y3="-0.870556"
                                 z3="0.495943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.004408"
                                 y3="0.442437"
                                 z3="-0.05173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.374678"
                                 y3="-0.26902"
                                 z3="0.230881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.29762"
                                 y3="-1.049879"
                                 z3="0.599754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.404758"
                                 y3="-0.946762"
                                 z3="0.089964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.035069"
                                 y3="-1.594437"
                                 z3="0.424549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.415056"
                                 y3="-1.911186"
                                 z3="0.355903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.172861"
                                 y3="2.142847"
                                 z3="-0.108623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.931429"
                                 y3="1.530713"
                                 z3="-0.188124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.635429"
                                 y3="-0.282922"
                                 z3="0.56477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.106788"
                                 y3="3.167462"
                                 z3="-0.274267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.498225"
                                 y3="2.854706"
                                 z3="-0.301805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.798043"
                                 y3="-1.496399"
                                 z3="-0.062647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.8145"
                                 y3="-0.847326"
                                 z3="-1.004121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.10543"
                                 y3="0.712982"
                                 z3="1.08161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.685219"
                                 y3="-1.67618"
                                 z3="-0.260842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.636013"
                                 y3="-1.289609"
                                 z3="1.513957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.296668"
                                 y3="-1.837656"
                                 z3="-0.178443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.171087"
                                 y3="-1.551044"
                                 z3="1.580476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.686816"
                                 y3="-2.39355"
                                 z3="0.610098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.741887"
                                 y3="-2.94716"
                                 z3="0.492301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.895879"
                                 y3="2.365595"
                                 z3="-0.04953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.003743"
                                 y3="1.329878"
                                 z3="-0.17396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.745136"
                                 y3="0.244345"
                                 z3="-0.397552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.684863"
                                 y3="0.468621"
                                 z3="1.37518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.490466"
                                 y3="-0.971541"
                                 z3="0.688044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.776512"
                                 y3="4.207737"
                                 z3="-0.363423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.234614"
                                 y3="3.659945"
                                 z3="-0.399891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.411713"
                                 y3="0.922886"
                                 z3="-1.220967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.404385"
                                 y3="-1.656328"
                                 z3="-1.466605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.349266"
                                 y3="-0.228207"
                                 z3="-1.78767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.525357"
                                 y3="-0.221017"
                                 z3="-0.43121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,9,17,16,14,13,12,11,6,18,4,10,7,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:37OOO1CC3CC3C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s5;s1s5;s4;s7;s8;s10s11;s5;s7;s9;s13;s14s16;s3s10;s18;s4;s6;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.827372 0.000000 6.437205 8.993949 0.000000 2.400960 1.471651 8.571085 0.000000 2.401713 4.945387 4.892741 4.786306 0.000000 1.481217 2.458947 7.088061 1.532412 3.770055 0.000000 3.738501 6.306856 3.728666 6.137841 1.452026 4.973471 0.000000 1.397578 4.104688 5.058919 3.723578 1.444219 2.475448 2.499217 0.000000 3.796982 2.418779 9.539507 1.536965 6.196806 2.544817 7.481380 4.998117 0.000000 4.259514 6.857485 2.403595 6.555047 2.503589 5.182498 1.452663 2.864341 7.719919 0.000000 2.468861 4.921175 4.201084 4.382188 2.473797 2.889380 2.872976 1.400760 5.363284 2.479284 0.000000 3.741294 6.249597 2.789416 5.790287 2.834627 4.306284 2.460292 2.432177 6.772100 1.407247 1.417535 0.000000 2.769917 4.820695 6.182216 4.854716 1.431427 4.249132 2.499839 2.496431 6.373497 3.816606 3.777638 4.265444 0.000000 4.864116 7.295822 4.331958 7.238199 2.463524 6.216162 1.436077 3.787472 8.660107 2.548058 4.304745 3.800266 2.826787 0.000000 4.953881 2.959460 10.995846 2.555480 7.327647 3.919094 8.692123 6.269664 1.542459 9.076954 6.799653 8.216154 7.258831 9.766314 0.000000 4.166005 6.056820 6.532464 6.188013 2.458729 5.644515 2.877674 3.776152 7.717922 4.329461 4.930782 5.126871 1.396243 2.452689 8.517691 0.000000 5.036477 7.196690 5.725210 7.264416 2.833798 6.494312 2.474961 4.277264 8.765488 3.822744 5.137080 4.931486 2.439545 1.397692 9.696355 1.426420 0.000000 5.755111 8.301470 1.270044 8.020233 3.931440 6.612720 2.641274 4.359382 9.130676 1.505535 3.795648 2.454762 5.136942 3.151217 10.522525 5.388807 4.547398 0.000000 6.716452 9.127834 2.411195 9.039432 4.636738 7.722873 3.235299 5.365374 10.240529 2.648352 5.044029 3.812831 5.593556 3.141160 11.570690 5.513470 4.423055 1.529985 0.000000 2.600652 2.125209 8.873950 1.112956 4.819464 2.158104 6.219950 3.950517 2.182013 6.791219 4.785358 6.155378 4.665291 7.197103 2.767642 5.918622 7.078777 8.285866 9.292470 0.000000 2.124405 2.692730 6.908710 2.181284 4.106113 1.107942 5.150230 2.749635 2.820907 5.153929 2.806495 4.153055 4.772501 6.468090 4.269305 6.151453 6.884671 6.488782 7.581903 3.086629 0.000000 2.125930 3.432691 6.946158 2.196773 4.119018 1.107990 5.194695 2.793120 2.824427 5.249254 2.900760 4.258945 4.722742 6.468980 4.231986 6.088660 6.843444 6.627633 7.876959 2.521206 1.817077 0.000000 4.118475 2.615218 9.471116 2.157311 6.448740 2.796142 7.649875 5.182099 1.107332 7.757428 5.371236 6.733363 6.764986 8.890871 2.182166 8.128016 9.099112 9.101848 10.193048 3.084241 2.617733 3.200571 0.000000 4.078034 3.380753 9.405249 2.167348 6.412696 2.728842 7.624027 5.144952 1.108600 7.744689 5.333115 6.708693 6.712352 8.847369 2.187256 8.069454 9.042785 9.118560 10.338632 2.551530 3.096070 2.549387 1.786537 0.000000 2.759041 4.793241 4.810098 4.099833 3.473903 2.576011 3.965290 2.180565 4.802611 3.452762 1.092762 2.171442 4.672741 5.397101 6.312116 5.909651 6.206468 4.622924 5.938097 4.643252 2.294945 2.415578 4.709729 4.664776 0.000000 4.639421 7.007306 2.406956 6.482598 3.929423 4.958888 3.443001 3.423539 7.291494 2.145429 2.178917 1.094836 5.360143 4.682877 8.791067 6.195126 5.904600 2.576908 4.011176 6.923515 4.667107 4.791375 7.156966 7.135999 2.493784 0.000000 2.385812 3.989038 7.062284 4.074438 2.176348 3.774895 3.479972 2.700274 5.609131 4.678180 4.095518 4.878079 1.093304 3.919761 6.350940 2.168910 3.438432 6.078493 6.621370 3.783097 4.425193 4.339708 6.086943 6.022822 4.809187 5.956237 0.000000 5.851052 8.327190 3.967385 8.244192 3.459147 7.145338 2.190852 4.678776 9.632094 2.794548 4.965904 4.181692 3.916739 1.091052 10.786048 3.432074 2.146632 2.835937 2.467126 8.228956 7.333904 7.334653 9.825016 9.775237 6.039868 4.883948 5.009441 0.000000 5.076663 2.596551 11.261973 2.780383 7.369849 4.232335 8.758615 6.421932 2.182873 9.239965 7.073058 8.473650 7.179587 9.763939 1.102774 8.379291 9.605356 10.691163 11.626902 3.061958 4.493331 4.784534 2.545741 3.100588 6.684092 9.110823 6.231743 10.805868 0.000000 5.111936 3.429404 11.255869 2.849016 7.411395 4.238062 8.805691 6.455384 2.198084 9.288503 7.093476 8.503593 7.213396 9.800256 1.106356 8.409176 9.635081 10.761969 11.816436 2.607560 4.824302 4.416313 3.108014 2.532333 6.689839 9.135489 6.256248 10.834570 1.787880 0.000000 5.903272 3.927133 11.720718 3.516318 8.299232 4.734190 9.628044 7.164983 2.196020 9.913313 7.555866 8.961115 8.310275 10.753829 1.104754 9.590107 10.742156 11.325611 12.421395 3.801445 4.948464 4.934472 2.512709 2.551819 6.951104 9.443397 7.427588 11.753996 1.792321 1.787518 0.000000 4.804190 6.323873 7.612399 6.559129 3.453097 6.248468 3.972703 4.660450 8.091064 5.424537 5.902191 6.194060 2.166354 3.441054 8.715758 1.095081 2.190613 6.461987 6.501501 6.175337 6.827488 6.737261 8.571144 8.503896 6.831257 7.270266 2.507770 4.328163 8.502048 8.525013 9.811902 0.000000 6.102441 8.168006 6.363571 8.283177 3.929190 7.568248 3.462222 5.372302 9.796977 4.706418 6.206876 5.909273 3.429396 2.161110 10.672138 2.187685 1.095582 5.197987 4.814211 8.047092 7.971072 7.913606 10.151622 10.086232 7.283028 6.832136 4.342703 2.464106 10.548068 10.570310 11.732928 2.518665 0.000000 2.377249 0.992200 8.485358 2.010428 4.193769 2.566576 5.561682 3.571006 3.280773 6.248636 4.574379 5.815168 3.946490 6.455359 3.877522 5.133343 6.285232 7.692543 8.417319 2.413952 2.864398 3.602311 3.501501 4.130836 4.666541 6.668743 3.127793 7.500057 3.500020 4.202362 4.885632 5.391368 7.234592 0.000000 7.535317 9.859224 2.545058 9.790631 5.591939 8.434849 4.238695 6.180910 10.916526 3.453137 5.692965 4.393317 6.606565 4.231697 12.286980 6.569625 5.491079 2.139395 1.102878 10.126383 8.178995 8.582904 10.779832 11.006199 6.477571 4.349420 7.607713 3.542620 12.343674 12.599249 13.091549 7.551257 5.840252 9.188921 0.000000 6.401899 8.634623 3.304717 8.710328 4.285470 7.495797 2.993595 5.137300 9.971828 2.796952 5.037141 4.004611 5.087579 2.768142 11.233899 4.933014 3.890822 2.210850 1.101681 8.977778 7.342466 7.798809 9.910801 10.184862 5.983320 4.403339 6.104137 2.269598 11.191134 11.499617 12.118620 5.871171 4.276226 7.866318 1.804408 0.000000 7.276163 9.790512 2.903776 9.651228 5.051859 8.363577 3.602952 5.937262 10.903520 3.245993 5.723798 4.513401 5.860131 3.139445 12.201661 5.570474 4.317447 2.178543 1.107162 9.793521 8.340270 8.457750 10.945028 10.964934 6.662982 4.753880 6.933147 2.187867 12.279361 12.362368 13.085399 6.493842 4.506701 9.044526 1.773921 1.795335 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7258643 0.1703476 0.1419334</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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 9678 LenP2D= 31002.</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= 226 RedAO= T EigKep= 2.62D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 215 217 217 217 217 MxSgAt= 37 MxSgA2= 37.</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">-844.667318219340</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.708263812010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040945592670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.931780601007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223516788997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.946992173872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015211572865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.036668948421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089676774549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.040226328092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003557379670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.040890582808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000664254716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041097702938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000207120131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041108763808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011060869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041079157664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029606144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041078569357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000588307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041079465619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000896262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041079475913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041079522908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041079524036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041079524137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041079524146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.041079524147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-845.041079524</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.421776874531e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.713980440288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.655009143592e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   402653184 MDV=    73478895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478895 LenY=    73427378</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=  25651 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">-8.67797951e-02 2.31158419e-01 -3.86656005e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010849413 0.035740153 -0.019863085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024378868 -0.005152400 -0.016352240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006570466 -0.005990183 0.028520899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006139076 -0.008538342 0.007955619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011386707 0.008899187 -0.004019526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015674063 -0.014465223 0.018633795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008696417 -0.002188063 0.000841522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010417175 -0.032581523 -0.001138419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000886610 0.001302431 -0.003746439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010144604 -0.021412057 -0.007614691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012486786 -0.000272848 -0.002612462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014432482 -0.001684803 0.003222364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007493404 0.023834323 0.000807971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010924037 0.022948508 0.003375251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004889502 0.001315936 0.001230262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023684456 0.002336408 -0.005067641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023707977 -0.004980408 0.004668174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026115206 0.001837776 -0.005887718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013708581 0.003491421 -0.007769709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005496100 0.008002488 0.011135553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006361833 -0.007807476 0.000012128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004584756 -0.001145408 0.006283594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002591615 -0.006942055 -0.003157576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004939360 -0.000526050 0.005966593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005480443 -0.002418121 -0.001434569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003470450 -0.004428060 0.000478699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004767694 -0.003987832 -0.001725494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004637780 -0.004695971 0.001600489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000296493 0.001074302 -0.005432948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000366822 0.007452003 0.001998844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005188620 -0.002106162 0.004798101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875644 0.005601171 -0.000141098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004208631 0.004437335 0.001364534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010300407 0.005649253 -0.012962502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006240677 -0.005076927 0.000932087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310744 0.000916043 -0.006946854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007758677 0.001561175 0.002046491</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035740153</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010358608</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">-845.074660423469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074740856682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080433213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074738128056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002728626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074741687040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003558985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074575147040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000166540000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074575033371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074575355477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074575463591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074575495556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074575495914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074575496026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074575496032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-845.074575496</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.408683204581e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.659243058292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.628410241468e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   402653184 MDV=    73478895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478895 LenY=    73427378</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=  25651 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="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.816647 -18.761497 -18.745668 -9.987697 -9.985893 -9.969809 -9.962945 -9.935901 -9.931308 -9.920918 -9.920032 -9.919301 -9.918200 -9.916552 -9.916051 -9.915475 -9.904828 -9.898039 -9.883171 -0.992959 -0.940975 -0.930307 -0.807067 -0.759692 -0.735530 -0.714814 -0.690225 -0.674785 -0.671966 -0.655337 -0.598645 -0.575344 -0.566865 -0.553243 -0.530770 -0.502897 -0.492222 -0.475368 -0.465953 -0.461087 -0.437213 -0.429765 -0.415178 -0.403348 -0.397637 -0.393454 -0.385006 -0.380155 -0.377390 -0.374039 -0.367819 -0.360190 -0.353029 -0.338641 -0.327917 -0.324549 -0.316267 -0.312139 -0.311261 -0.307593 -0.301758 -0.296102 -0.282910 -0.280365 -0.245738 -0.236054 -0.225125 -0.201420 -0.193864 -0.096421 -0.056421 -0.054050 0.002942 0.020449 0.040474 0.057075 0.082074 0.082550 0.087104 0.099686 0.103757 0.115031 0.119231 0.123968 0.125821 0.131189 0.139857 0.141800 0.146471 0.148542 0.160872 0.169422 0.172754 0.174114 0.175209 0.179851 0.185407 0.187834 0.202260 0.207870 0.214152 0.222914 0.225753 0.239149 0.240989 0.248320 0.251278 0.253981 0.263957 0.268218 0.278182 0.281257 0.286291 0.293901 0.301890 0.312109 0.315177 0.323634 0.330583 0.336454 0.339175 0.342514 0.345695 0.348808 0.351595 0.359938 0.364462 0.371482 0.384172 0.389560 0.394912 0.400343 0.402865 0.407113 0.417454 0.421282 0.428055 0.442936 0.446164 0.459267 0.464034 0.472850 0.475182 0.487069 0.491551 0.498343 0.517260 0.538256 0.563825 0.565880 0.583752 0.594416 0.599927 0.623673 0.630361 0.657268 0.658115 0.665796 0.706490 0.715543 0.721588 0.763559 0.772390 0.781401 0.817204 0.829218 0.834089 0.851073 0.864121 0.887507 0.894396 0.917737 0.924319 0.936776 0.953354 0.969115 0.976947 0.983563 0.999873 1.004459 1.019480 1.035478 1.046728 1.056020 1.073680 1.086266 1.087698 1.097854 1.108284 1.124218 1.143485 1.156481 1.178528 1.191491 1.196004 1.210021 1.234010 1.265545 1.284484 1.323184 1.380380 1.403508 1.436828 1.493116 1.651723 1.666112 1.788801 22.258120 22.462621 22.469356 22.525902 22.566966 22.571067 22.583973 22.606889 22.617233 22.622538 22.654464 22.662862 22.712934 22.715227 22.765754 22.791043 41.497112 41.542903 41.544436</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.115994 29.118681 29.117292 15.956794 15.955085 15.957456 15.959502 15.954049 15.952663 15.953108 15.954162 15.953483 15.955357 15.954859 15.954717 15.953814 15.957686 15.954623 15.957444 2.512464 2.605313 2.530412 1.528745 1.544178 1.627757 1.592530 1.597576 1.617061 1.596996 1.572247 1.587885 1.530733 1.528648 1.554141 1.392839 1.466990 1.509772 1.379466 1.275487 1.472163 1.383073 1.408096 1.311688 1.185602 1.341039 1.278555 1.298896 1.278146 1.303208 1.263713 1.244579 1.209628 1.655079 1.556327 1.736686 1.443916 1.404360 1.415172 1.319854 1.491969 1.181021 1.820087 1.582645 1.918251 1.450639 1.191060 2.221910 1.865841 2.012947 1.709889 1.615400 1.451774 1.750706 2.074031 1.636286 1.587585 1.349695 1.227623 1.295080 1.228441 1.199099 1.444054 1.402524 1.471774 1.217575 1.335648 1.248460 1.314560 1.320746 1.523641 1.468123 1.434244 1.304177 1.318360 1.032814 1.383627 1.346599 1.494932 1.536729 1.368447 1.520397 1.528821 1.238567 1.251503 1.481774 1.471471 1.268943 1.493740 1.796389 1.676869 1.436812 1.555665 1.409709 1.539898 1.650837 1.591063 1.450940 1.669867 1.613241 1.742884 1.573506 2.037415 1.599334 1.577911 1.812809 1.665208 1.775033 2.027550 1.852369 1.740569 1.621871 1.671363 1.622229 1.839862 2.070798 2.432431 2.001284 2.067419 2.147627 2.045357 2.239496 2.296716 2.212267 2.023812 1.839829 2.056406 1.897401 2.068815 2.463630 1.988472 2.209747 2.510000 2.005663 2.826236 3.294445 2.216522 2.023391 2.320570 2.615815 2.407801 2.633643 2.384292 2.134265 2.438879 2.574649 2.784172 2.572888 2.723127 2.889555 2.957156 2.892969 2.642624 2.716942 2.994279 2.954965 2.966010 3.030545 2.809000 2.904528 2.971347 2.901048 2.883110 2.961880 2.601325 2.710998 2.696866 2.616157 2.774146 2.661037 2.581990 2.687816 2.671894 2.984472 2.748914 2.817809 2.938587 2.835631 2.843704 2.825197 3.000585 2.796336 2.864262 2.990315 2.953753 5.138960 4.814787 5.388871 57.412392 57.412357 57.406984 57.413108 57.399464 57.405633 57.409126 57.402935 57.389093 57.392922 57.374427 57.399721 57.400981 57.400208 57.390573 57.378019 105.850814 105.845347 105.841798</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.408683204582D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6626.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T14:05:45.000+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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.296645 -0.450267 -0.173786 -0.061598 0.204749 -0.320307 0.247727 0.217078 -0.371107 0.247663 -0.402382 -0.393353 -0.401874 -0.390178 -0.698296 -0.241949 -0.259270 -0.003824 -0.741746 0.196396 0.221238 0.206558 0.210769 0.197654 0.246222 0.249642 0.258833 0.246594 0.253698 0.204840 0.213304 0.237418 0.236847 0.358658 0.255875 0.241608 0.253213</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.96981 -9.96294 -9.93590 -9.93131 -9.92092 -9.92003 -9.91930 -9.91820 -9.91655 -9.91605 -9.91548 -9.90483 -9.89804 -9.88317 -0.99296 -0.94097 -0.93031 -0.80707 -0.75969 -0.73553 -0.71481 -0.69023 -0.67478 -0.67197 -0.65534 -0.59865 -0.57534 -0.56686 -0.55324 -0.53077 -0.50290 -0.49222 -0.47537 -0.46595 -0.46109 -0.43721 -0.42976 -0.41518 -0.40335 -0.39764 -0.39345 -0.38501 -0.38016 -0.37739 -0.37404 -0.36782 -0.36019 -0.35303 -0.33864 -0.32792 -0.32455 -0.31627 -0.31214 -0.31126 -0.30759 -0.30176 -0.29610 -0.28291 -0.28037 -0.24574 -0.23605 -0.22513 -0.20142 -0.19386</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   O  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13230 0.85940 0.93966 0.90608 0.97835 1.16707 1.29169 0.19118 0.36812 0.45973 1.13236 0.85947 0.94437 0.92506 1.15267 1.23695 1.04517 0.39165 0.44097 0.32996 1.13254 0.85916 0.97483 0.87557 1.27446 1.02844 1.06055 0.42539 0.25468 0.34446 1.17445 0.81403 0.74128 0.56482 0.89193 0.89726 0.75287 0.04921 0.14987 0.02251 1.17430 0.81377 0.74787 0.48794 0.90589 0.91447 0.80164 -0.18120 -0.04327 0.22195 1.17442 0.81406 0.74788 0.62924 0.79162 0.82934 0.96454 0.04644 0.09442 0.22446 1.17437 0.81375 0.75069 0.49751 0.90754 0.91845 0.76958 -0.23048 -0.08311 0.21036 1.17445 0.81379 0.77602 0.32675 0.77026 0.95646 0.80279 -0.06445 0.04468 0.18326 1.17428 0.81425 0.72637 0.60928 0.85393 0.88510 0.92481 0.04935 0.14791 0.17494 1.17433 0.81385 0.74814 0.47345 0.89752 0.90469 0.80863 -0.02908 -0.20380 0.22349 1.17428 0.81409 0.74314 0.54723 0.93158 0.91028 0.81066 0.08120 0.09259 0.28168 1.17441 0.81392 0.75428 0.58419 0.91487 0.95947 0.72490 0.09066 0.16375 0.20844 1.17437 0.81399 0.75240 0.55735 0.95568 0.90768 0.75145 0.17911 0.06290 0.23832 1.17436 0.81396 0.75176 0.55632 0.94148 0.91704 0.76241 0.16951 0.02571 0.24975 1.17424 0.81437 0.72437 0.68917 0.86912 0.90428 0.93329 0.15373 0.19274 0.23928 1.17440 0.81413 0.75357 0.53718 0.91238 0.94030 0.75582 -0.03035 0.13657 0.24169 1.17441 0.81411 0.75491 0.53634 0.92329 0.93372 0.74785 0.04499 0.08842 0.24536 1.17465 0.81380 0.78888 0.38709 0.89385 0.80110 0.75153 0.10322 0.09053 0.11185 1.17421 0.81424 0.72745 0.71902 0.90162 0.93272 0.89830 0.19331 0.23557 0.19535 0.51349 0.28869 0.51061 0.26150 0.51202 0.27448 0.51098 0.27656 0.51241 0.29930 0.51583 0.22965 0.50982 0.21455 0.51393 0.22226 0.51945 0.23131 0.50785 0.23860 0.51081 0.28724 0.51121 0.27386 0.51574 0.25087 0.51592 0.25382 0.48358 0.16074 0.50444 0.23566 0.50878 0.24312 0.50422 0.25916</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.293574 -0.458633 -0.230097 -0.058215 0.156657 -0.316432 0.271358 0.215990 -0.360224 0.188783 -0.386728 -0.388896 -0.393260 -0.362293 -0.694591 -0.235687 -0.263397 0.083486 -0.791789 0.197826 0.227883 0.213509 0.212460 0.188292 0.254516 0.275634 0.263805 0.249239 0.253549 0.201951 0.214934 0.233392 0.230253 0.355681 0.259891 0.248106 0.236622</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.51214199e-01 7.61933736e-01 2.10578394e-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">1.6552 1.9366 0.0535</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5482</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.4792 -109.9782 -116.5604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.6009 15.1125 0.7362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1399 4.3611 -2.2211 -18.6009 15.1125 0.7362</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.1667 58.1228 -13.5088 31.2479 49.7760 1.0985 -4.1743 0.4873 -16.3424 -17.7958</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7941.6673 -1697.9397 -316.5416 -347.4834 76.4480 -130.8070 103.2316 -221.5452 111.8726 -1719.1322 -1399.7162 -373.8379 101.1238 -31.2729 23.7305</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">-845.0745755</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.977E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.446E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.5909994,3.2423343,-1.6513349,-13.8293422,11.2357548,0.5473812</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6512142 0.7619337 0.0210578</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="1.71025242"
                        y3="0.14241726"
                        z3="0.24437148">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000123331 -0.000049343 0.000023826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012181 0.000004371 0.000041341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037123 0.000002579 -0.000022300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012361 -0.000010979 -0.000043867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000073327 -0.000002329 0.000027329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000078076 0.000111446 -0.000002615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000047464 -0.000072126 -0.000014494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000123050 -0.000016881 -0.000041438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001836 -0.000005691 0.000012692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000073258 -0.000086028 0.000009639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000028825 -0.000033946 -0.000009162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011399 0.000029318 0.000016129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017033 0.000063080 0.000005455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020176 0.000086489 -0.000003812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004671 -0.000003098 0.000005117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000040290 -0.000029043 0.000008206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000037225 -0.000040975 0.000004009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014615 0.000046705 0.000019021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000086740 0.000048955 -0.000055608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006147 0.000004896 0.000007907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010065 -0.000009643 -0.000001637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010561 -0.000009267 -0.000002955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003120 0.000002549 -0.000008272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001962 0.000002824 -0.000018264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010906 0.000012527 0.000001701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007146 0.000000518 -0.000004525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000606 -0.000010115 0.000002811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016868 0.000007694 0.000012494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002001 0.000003282 -0.000001297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000736 0.000002706 0.000001463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000857 0.000009654 -0.000003783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006555 0.000001978 0.000008511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005408 0.000002449 0.000005440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007876 -0.000008687 0.000003081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000032778 0.000004670 0.000010215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000025418 -0.000027661 -0.000004652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000043472 -0.000032877 0.000012296</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.22806563"
                        y3="0.39733918"
                        z3="-1.01644669"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.11926806"
                        y3="-2.57287571"
                        z3="0.52982519"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.09358858"
                        y3="-0.12730306"
                        z3="0.35191828"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.59370715"
                        y3="0.78014576"
                        z3="0.01351201"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.76125288"
                        y3="-0.87055615"
                        z3="0.49594262"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.00440785"
                        y3="0.44243672"
                        z3="-0.05172989"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.37467757"
                        y3="-0.26902032"
                        z3="0.23088134"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.29762029"
                        y3="-1.04987872"
                        z3="0.59975368"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40475753"
                        y3="-0.94676189"
                        z3="0.0899638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.03506947"
                        y3="-1.59443674"
                        z3="0.42454914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41505639"
                        y3="-1.91118555"
                        z3="0.35590317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17286084"
                        y3="2.14284724"
                        z3="-0.10862289"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93142872"
                        y3="1.53071338"
                        z3="-0.18812378"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.63542924"
                        y3="-0.28292153"
                        z3="0.56477045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.10678756"
                        y3="3.16746243"
                        z3="-0.2742667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.49822486"
                        y3="2.85470553"
                        z3="-0.3018053"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.79804315"
                        y3="-1.49639857"
                        z3="-0.06264733"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.81450044"
                        y3="-0.84732632"
                        z3="-1.00412086"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.10543022"
                        y3="0.71298249"
                        z3="1.08161038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.68521945"
                        y3="-1.67618005"
                        z3="-0.2608424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.63601306"
                        y3="-1.28960856"
                        z3="1.51395653"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.29666787"
                        y3="-1.83765648"
                        z3="-0.17844316"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.17108707"
                        y3="-1.5510439"
                        z3="1.58047607"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.68681608"
                        y3="-2.39355022"
                        z3="0.61009769"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.74188729"
                        y3="-2.94716042"
                        z3="0.49230096"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.89587936"
                        y3="2.36559499"
                        z3="-0.04953024"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.00374324"
                        y3="1.32987778"
                        z3="-0.17395981"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.74513565"
                        y3="0.24434478"
                        z3="-0.3975523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.68486307"
                        y3="0.46862133"
                        z3="1.37518041"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.49046616"
                        y3="-0.97154056"
                        z3="0.6880438"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.77651213"
                        y3="4.20773706"
                        z3="-0.36342323"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.23461404"
                        y3="3.65994512"
                        z3="-0.39989069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.41171272"
                        y3="0.92288609"
                        z3="-1.22096674"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.40438541"
                        y3="-1.65632818"
                        z3="-1.46660502"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.34926573"
                        y3="-0.22820733"
                        z3="-1.78766989"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.52535743"
                        y3="-0.22101685"
                        z3="-0.4312101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,9,17,16,14,13,12,11,6,18,4,10,7,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:37OOO1CC3CC3C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s5;s1s5;s4;s7;s8;s10s11;s5;s7;s9;s13;s14s16;s3s10;s18;s4;s6;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s2;s19;s19;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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000024468</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Apr-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18O3)]</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="1.71025"
                        y3="0.14242"
                        z3="0.24437"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.22807"
                        y3="0.39734"
                        z3="-1.01645"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.11927"
                        y3="-2.57288"
                        z3="0.52983"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.09359"
                        y3="-0.1273"
                        z3="0.35192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.59371"
                        y3="0.78015"
                        z3="0.01351"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.76125"
                        y3="-0.87056"
                        z3="0.49594"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.00441"
                        y3="0.44244"
                        z3="-0.05173"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.37468"
                        y3="-0.26902"
                        z3="0.23088"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.29762"
                        y3="-1.04988"
                        z3="0.59975"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40476"
                        y3="-0.94676"
                        z3="0.08996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.03507"
                        y3="-1.59444"
                        z3="0.42455"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41506"
                        y3="-1.91119"
                        z3="0.3559"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17286"
                        y3="2.14285"
                        z3="-0.10862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93143"
                        y3="1.53071"
                        z3="-0.18812"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.63543"
                        y3="-0.28292"
                        z3="0.56477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.10679"
                        y3="3.16746"
                        z3="-0.27427"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.49823"
                        y3="2.85471"
                        z3="-0.30181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.79804"
                        y3="-1.4964"
                        z3="-0.06265"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.8145"
                        y3="-0.84733"
                        z3="-1.00412"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.10543"
                        y3="0.71298"
                        z3="1.08161"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.68522"
                        y3="-1.67618"
                        z3="-0.26084"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.63601"
                        y3="-1.28961"
                        z3="1.51396"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.29667"
                        y3="-1.83766"
                        z3="-0.17844"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.17109"
                        y3="-1.55104"
                        z3="1.58048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.68682"
                        y3="-2.39355"
                        z3="0.6101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.74189"
                        y3="-2.94716"
                        z3="0.4923"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.89588"
                        y3="2.36559"
                        z3="-0.04953"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.00374"
                        y3="1.32988"
                        z3="-0.17396"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.74514"
                        y3="0.24435"
                        z3="-0.39755"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.68486"
                        y3="0.46862"
                        z3="1.37518"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.49047"
                        y3="-0.97154"
                        z3="0.68804"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.77651"
                        y3="4.20774"
                        z3="-0.36342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.23461"
                        y3="3.65995"
                        z3="-0.39989"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.41171"
                        y3="0.92289"
                        z3="-1.22097"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.40439"
                        y3="-1.65633"
                        z3="-1.46661"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.34927"
                        y3="-0.22821"
                        z3="-1.78767"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.52536"
                        y3="-0.22102"
                        z3="-0.43121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 16 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</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/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,9,17,16,14,13,12,11,6,18,4,10,7,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:37OOO1CC3CC3C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s5;s1s5;s4;s7;s8;s10s11;s5;s7;s9;s13;s14s16;s3s10;s18;s4;s6;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7125.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=000024468-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">000024468</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 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 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="37">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000188 0.000049 0.037623 0.011827</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">-3.788099e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1344.8899192991</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="1.710252"
                                 y3="0.142417"
                                 z3="0.244371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.228066"
                                 y3="0.397339"
                                 z3="-1.016447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.119268"
                                 y3="-2.572876"
                                 z3="0.529825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.093589"
                                 y3="-0.127303"
                                 z3="0.351918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.593707"
                                 y3="0.780146"
                                 z3="0.013512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.761253"
                                 y3="-0.870556"
                                 z3="0.495943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.004408"
                                 y3="0.442437"
                                 z3="-0.05173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.374678"
                                 y3="-0.26902"
                                 z3="0.230881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.29762"
                                 y3="-1.049879"
                                 z3="0.599754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.404758"
                                 y3="-0.946762"
                                 z3="0.089964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.035069"
                                 y3="-1.594437"
                                 z3="0.424549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.415056"
                                 y3="-1.911186"
                                 z3="0.355903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.172861"
                                 y3="2.142847"
                                 z3="-0.108623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.931429"
                                 y3="1.530713"
                                 z3="-0.188124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.635429"
                                 y3="-0.282922"
                                 z3="0.56477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.106788"
                                 y3="3.167462"
                                 z3="-0.274267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.498225"
                                 y3="2.854706"
                                 z3="-0.301805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.798043"
                                 y3="-1.496399"
                                 z3="-0.062647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.8145"
                                 y3="-0.847326"
                                 z3="-1.004121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.10543"
                                 y3="0.712982"
                                 z3="1.08161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.685219"
                                 y3="-1.67618"
                                 z3="-0.260842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.636013"
                                 y3="-1.289609"
                                 z3="1.513957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.296668"
                                 y3="-1.837656"
                                 z3="-0.178443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.171087"
                                 y3="-1.551044"
                                 z3="1.580476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.686816"
                                 y3="-2.39355"
                                 z3="0.610098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.741887"
                                 y3="-2.94716"
                                 z3="0.492301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.895879"
                                 y3="2.365595"
                                 z3="-0.04953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.003743"
                                 y3="1.329878"
                                 z3="-0.17396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.745136"
                                 y3="0.244345"
                                 z3="-0.397552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.684863"
                                 y3="0.468621"
                                 z3="1.37518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.490466"
                                 y3="-0.971541"
                                 z3="0.688044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.776512"
                                 y3="4.207737"
                                 z3="-0.363423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.234614"
                                 y3="3.659945"
                                 z3="-0.399891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.411713"
                                 y3="0.922886"
                                 z3="-1.220967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.404385"
                                 y3="-1.656328"
                                 z3="-1.466605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.349266"
                                 y3="-0.228207"
                                 z3="-1.78767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.525357"
                                 y3="-0.221017"
                                 z3="-0.43121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,9,17,16,14,13,12,11,6,18,4,10,7,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:37OOO1CC3CC3C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s5;s1s5;s4;s7;s8;s10s11;s5;s7;s9;s13;s14s16;s3s10;s18;s4;s6;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.827372 0.000000 6.437205 8.993949 0.000000 2.400960 1.471651 8.571085 0.000000 2.401712 4.945387 4.892741 4.786306 0.000000 1.481218 2.458947 7.088061 1.532412 3.770055 0.000000 3.738501 6.306857 3.728666 6.137842 1.452027 4.973472 0.000000 1.397577 4.104688 5.058920 3.723578 1.444219 2.475448 2.499218 0.000000 3.796982 2.418779 9.539507 1.536964 6.196806 2.544817 7.481380 4.998116 0.000000 4.259514 6.857485 2.403595 6.555047 2.503590 5.182499 1.452663 2.864342 7.719919 0.000000 2.468860 4.921175 4.201084 4.382188 2.473797 2.889380 2.872976 1.400761 5.363284 2.479285 0.000000 3.741293 6.249597 2.789417 5.790287 2.834628 4.306284 2.460293 2.432178 6.772100 1.407248 1.417535 0.000000 2.769917 4.820695 6.182215 4.854717 1.431427 4.249132 2.499839 2.496430 6.373497 3.816606 3.777638 4.265444 0.000000 4.864116 7.295822 4.331957 7.238200 2.463524 6.216162 1.436077 3.787472 8.660107 2.548058 4.304745 3.800266 2.826787 0.000000 4.953881 2.959459 10.995845 2.555479 7.327647 3.919093 8.692123 6.269663 1.542459 9.076955 6.799653 8.216153 7.258831 9.766314 0.000000 4.166005 6.056821 6.532464 6.188013 2.458729 5.644515 2.877674 3.776152 7.717922 4.329461 4.930782 5.126871 1.396243 2.452689 8.517691 0.000000 5.036477 7.196691 5.725210 7.264416 2.833798 6.494312 2.474962 4.277264 8.765489 3.822745 5.137081 4.931487 2.439545 1.397693 9.696355 1.426419 0.000000 5.755110 8.301470 1.270044 8.020233 3.931441 6.612720 2.641274 4.359383 9.130676 1.505534 3.795648 2.454763 5.136942 3.151217 10.522524 5.388807 4.547399 0.000000 6.716451 9.127833 2.411195 9.039432 4.636738 7.722873 3.235298 5.365374 10.240528 2.648352 5.044029 3.812831 5.593556 3.141159 11.570689 5.513469 4.423055 1.529985 0.000000 2.600652 2.125209 8.873950 1.112955 4.819464 2.158103 6.219950 3.950516 2.182013 6.791219 4.785357 6.155378 4.665291 7.197103 2.767642 5.918622 7.078777 8.285866 9.292469 0.000000 2.124405 2.692730 6.908709 2.181284 4.106113 1.107942 5.150230 2.749635 2.820907 5.153929 2.806494 4.153054 4.772500 6.468090 4.269305 6.151452 6.884671 6.488782 7.581903 3.086628 0.000000 2.125931 3.432691 6.946158 2.196774 4.119018 1.107991 5.194696 2.793120 2.824427 5.249254 2.900760 4.258944 4.722742 6.468980 4.231986 6.088660 6.843445 6.627633 7.876958 2.521206 1.817077 0.000000 4.118476 2.615218 9.471116 2.157311 6.448740 2.796142 7.649875 5.182099 1.107332 7.757428 5.371236 6.733363 6.764985 8.890871 2.182165 8.128016 9.099112 9.101848 10.193047 3.084240 2.617734 3.200572 0.000000 4.078035 3.380753 9.405249 2.167347 6.412696 2.728841 7.624027 5.144952 1.108599 7.744689 5.333115 6.708693 6.712352 8.847369 2.187256 8.069454 9.042785 9.118560 10.338632 2.551530 3.096070 2.549387 1.786537 0.000000 2.759041 4.793241 4.810098 4.099833 3.473903 2.576011 3.965290 2.180565 4.802611 3.452762 1.092762 2.171441 4.672740 5.397101 6.312115 5.909651 6.206468 4.622924 5.938096 4.643252 2.294945 2.415578 4.709729 4.664776 0.000000 4.639420 7.007306 2.406956 6.482598 3.929423 4.958888 3.443001 3.423539 7.291494 2.145429 2.178917 1.094836 5.360142 4.682877 8.791066 6.195125 5.904600 2.576907 4.011176 6.923514 4.667106 4.791374 7.156965 7.135998 2.493784 0.000000 2.385813 3.989039 7.062283 4.074439 2.176348 3.774895 3.479972 2.700274 5.609132 4.678180 4.095518 4.878079 1.093304 3.919761 6.350940 2.168910 3.438432 6.078493 6.621369 3.783097 4.425193 4.339709 6.086944 6.022822 4.809187 5.956237 0.000000 5.851051 8.327190 3.967386 8.244192 3.459147 7.145338 2.190852 4.678776 9.632094 2.794548 4.965904 4.181692 3.916739 1.091051 10.786048 3.432073 2.146632 2.835938 2.467126 8.228955 7.333904 7.334653 9.825016 9.775237 6.039868 4.883948 5.009440 0.000000 5.076663 2.596551 11.261973 2.780383 7.369849 4.232335 8.758616 6.421932 2.182874 9.239966 7.073058 8.473650 7.179587 9.763939 1.102774 8.379291 9.605357 10.691163 11.626902 3.061958 4.493332 4.784535 2.545741 3.100588 6.684092 9.110823 6.231744 10.805868 0.000000 5.111936 3.429404 11.255869 2.849016 7.411395 4.238062 8.805691 6.455383 2.198083 9.288504 7.093475 8.503593 7.213396 9.800257 1.106357 8.409176 9.635081 10.761969 11.816435 2.607560 4.824302 4.416313 3.108013 2.532333 6.689839 9.135489 6.256248 10.834570 1.787879 0.000000 5.903272 3.927133 11.720718 3.516318 8.299232 4.734190 9.628044 7.164982 2.196020 9.913313 7.555866 8.961114 8.310275 10.753829 1.104754 9.590108 10.742156 11.325610 12.421394 3.801445 4.948464 4.934472 2.512709 2.551818 6.951103 9.443396 7.427588 11.753996 1.792321 1.787517 0.000000 4.804189 6.323873 7.612399 6.559129 3.453097 6.248468 3.972703 4.660449 8.091064 5.424537 5.902191 6.194061 2.166354 3.441054 8.715758 1.095081 2.190613 6.461988 6.501500 6.175337 6.827487 6.737262 8.571144 8.503895 6.831256 7.270266 2.507769 4.328162 8.502049 8.525013 9.811902 0.000000 6.102440 8.168007 6.363571 8.283177 3.929190 7.568248 3.462222 5.372302 9.796977 4.706418 6.206877 5.909274 3.429396 2.161110 10.672138 2.187685 1.095582 5.197987 4.814211 8.047092 7.971072 7.913606 10.151622 10.086232 7.283028 6.832136 4.342703 2.464106 10.548068 10.570310 11.732928 2.518665 0.000000 2.377250 0.992200 8.485358 2.010428 4.193769 2.566576 5.561683 3.571006 3.280773 6.248637 4.574379 5.815168 3.946490 6.455360 3.877522 5.133343 6.285233 7.692544 8.417319 2.413952 2.864398 3.602312 3.501500 4.130836 4.666542 6.668743 3.127794 7.500057 3.500020 4.202362 4.885632 5.391369 7.234592 0.000000 7.535316 9.859224 2.545058 9.790631 5.591938 8.434849 4.238694 6.180910 10.916526 3.453137 5.692965 4.393317 6.606564 4.231697 12.286979 6.569624 5.491079 2.139395 1.102878 10.126382 8.178995 8.582904 10.779832 11.006198 6.477571 4.349420 7.607713 3.542620 12.343674 12.599249 13.091548 7.551257 5.840252 9.188921 0.000000 6.401899 8.634623 3.304717 8.710328 4.285470 7.495798 2.993595 5.137301 9.971828 2.796952 5.037141 4.004611 5.087578 2.768142 11.233899 4.933013 3.890823 2.210851 1.101681 8.977778 7.342466 7.798810 9.910801 10.184863 5.983320 4.403339 6.104137 2.269598 11.191134 11.499617 12.118620 5.871171 4.276226 7.866318 1.804408 0.000000 7.276162 9.790512 2.903776 9.651228 5.051859 8.363577 3.602951 5.937262 10.903519 3.245992 5.723798 4.513401 5.860130 3.139444 12.201661 5.570473 4.317447 2.178543 1.107162 9.793520 8.340269 8.457749 10.945028 10.964933 6.662981 4.753880 6.933146 2.187867 12.279360 12.362367 13.085399 6.493842 4.506701 9.044526 1.773921 1.795334 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18O3</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="-1.576471"
                                 y3="0.184194"
                                 z3="-0.144682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.019981"
                                 y3="0.637911"
                                 z3="1.203441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.223945"
                                 y3="-2.598848"
                                 z3="-0.362505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.962522"
                                 y3="-0.075599"
                                 z3="-0.082388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.737748"
                                 y3="0.826431"
                                 z3="-0.132722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.641405"
                                 y3="-0.844211"
                                 z3="-0.192719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.149365"
                                 y3="0.488057"
                                 z3="-0.097775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.242855"
                                 y3="-0.233758"
                                 z3="-0.146362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.1799"
                                 y3="-1.01255"
                                 z3="-0.131122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.539054"
                                 y3="-0.910943"
                                 z3="-0.06353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.153431"
                                 y3="-1.577029"
                                 z3="-0.173016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.534603"
                                 y3="-1.893886"
                                 z3="-0.135983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.326466"
                                 y3="2.196634"
                                 z3="-0.181434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.084231"
                                 y3="1.575939"
                                 z3="-0.167434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.5125"
                                 y3="-0.235789"
                                 z3="-0.131622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.269752"
                                 y3="3.225552"
                                 z3="-0.213567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.66008"
                                 y3="2.906747"
                                 z3="-0.218359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.937802"
                                 y3="-1.446642"
                                 z3="0.088665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.005988"
                                 y3="-0.680925"
                                 z3="0.871935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.013552"
                                 y3="0.653524"
                                 z3="-0.921701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.524722"
                                 y3="-1.535804"
                                 z3="0.664962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.573547"
                                 y3="-1.403723"
                                 z3="-1.14665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.136966"
                                 y3="-1.682752"
                                 z3="0.749315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.108809"
                                 y3="-1.648107"
                                 z3="-1.036664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.578893"
                                 y3="-2.387503"
                                 z3="-0.204021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.851734"
                                 y3="-2.941766"
                                 z3="-0.142371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.743557"
                                 y3="2.418856"
                                 z3="-0.212789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.153788"
                                 y3="1.365052"
                                 z3="-0.211782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.567772"
                                 y3="0.422857"
                                 z3="0.751124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.605687"
                                 y3="0.394457"
                                 z3="-1.036128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.37414"
                                 y3="-0.926849"
                                 z3="-0.109388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.946565"
                                 y3="4.271064"
                                 z3="-0.254295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.402039"
                                 y3="3.710822"
                                 z3="-0.275467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.192709"
                                 y3="1.179348"
                                 z3="1.286667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.61938"
                                 y3="-1.422169"
                                 z3="1.411053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.585954"
                                 y3="0.046793"
                                 z3="1.584464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.684912"
                                 y3="-0.148322"
                                 z3="0.178246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.16939999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,9,17,16,14,13,12,11,6,18,4,10,7,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:37OOO1CC3CC3C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s5;s1s5;s4;s7;s8;s10s11;s5;s7;s9;s13;s14s16;s3s10;s18;s4;s6;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7258642 0.1703476 0.1419334</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= 11325 NPrTT= 57744 LenC2= 9678 LenP2D= 31002.</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= 226 RedAO= T EigKep= 2.62D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 216 216 216 217 217 MxSgAt= 37 MxSgA2= 37.</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">-844.717469670000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.687567643733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029902026267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.914250702951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226683059218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-844.984294710668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070044007717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.070348639525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086053928857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074087589215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003738949689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074478166982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000390577768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074627446602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149279620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074657660652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030214050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074629692226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027968425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074629120135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000572091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074630027482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000907347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074630075765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074630122433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074630125005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074630125154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074630125209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.074630125194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-845.074630125</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.408680284504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.659242245105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.628409667230e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=335023094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174940 IEndB=      174940 NGot=   402653184 MDV=    73478519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478519 LenY=    73427002</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652584 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=334859137.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 6.59D+02 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.69D+02 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 6.95D-01 7.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.53D-04 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 3.39D-08 2.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.25D-12 1.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.47D-15 3.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 522 with 114 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 195.69 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">268.711 -2.339 218.124 6.263 1.842 100.242</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.494 -24.965 471.878 2.633 11.016 164.551</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">PT2530.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-28T14:16:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.81665 -18.76150 -18.74567 -9.98770 -9.98590 -9.96981 -9.96295 -9.93591 -9.93132 -9.92093 -9.92005 -9.91931 -9.91821 -9.91656 -9.91606 -9.91549 -9.90483 -9.89804 -9.88317 -0.99296 -0.94098 -0.93031 -0.80707 -0.75970 -0.73553 -0.71482 -0.69023 -0.67479 -0.67197 -0.65534 -0.59865 -0.57535 -0.56687 -0.55325 -0.53077 -0.50290 -0.49223 -0.47537 -0.46596 -0.46109 -0.43722 -0.42977 -0.41518 -0.40335 -0.39764 -0.39346 -0.38501 -0.38016 -0.37739 -0.37404 -0.36783 -0.36020 -0.35303 -0.33864 -0.32792 -0.32455 -0.31627 -0.31214 -0.31126 -0.30760 -0.30176 -0.29611 -0.28292 -0.28037 -0.24574 -0.23606 -0.22513 -0.20142 -0.19387</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.09643 -0.05643 -0.05405 0.00294 0.02044 0.04047 0.05708 0.08207 0.08255 0.08709 0.09968 0.10375 0.11502 0.11923 0.12396 0.12582 0.13118 0.13985 0.14180 0.14645 0.14854 0.16087 0.16942 0.17275 0.17411 0.17520 0.17984 0.18540 0.18783 0.20225 0.20786 0.21413 0.22291 0.22571 0.23907 0.24097 0.24831 0.25124 0.25393 0.26393 0.26820 0.27815 0.28124 0.28623 0.29388 0.30187 0.31207 0.31514 0.32358 0.33055 0.33642 0.33914 0.34249 0.34568 0.34875 0.35160 0.35991 0.36445 0.37145 0.38417 0.38954 0.39488 0.40034 0.40281 0.40711 0.41745 0.42128 0.42805 0.44291 0.44613 0.45928 0.46404 0.47283 0.47521 0.48706 0.49154 0.49833 0.51727 0.53826 0.56383 0.56586 0.58375 0.59441 0.59988 0.62366 0.63035 0.65727 0.65811 0.66580 0.70649 0.71556 0.72159 0.76355 0.77243 0.78141 0.81719 0.82921 0.83409 0.85109 0.86411 0.88750 0.89440 0.91773 0.92431 0.93676 0.95333 0.96905 0.97693 0.98353 0.99986 1.00446 1.01948 1.03544 1.04671 1.05600 1.07368 1.08622 1.08769 1.09778 1.10825 1.12420 1.14343 1.15647 1.17853 1.19149 1.19598 1.21002 1.23399 1.26553 1.28447 1.32315 1.38037 1.40350 1.43680 1.49312 1.65171 1.66612 1.78881 22.25811 22.46262 22.46935 22.52590 22.56696 22.57106 22.58396 22.60688 22.61723 22.62253 22.65446 22.66285 22.71292 22.71521 22.76574 22.79103 41.49711 41.54290 41.54443</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.293512 -0.458607 -0.230076 -0.058131 0.156615 -0.316560 0.271307 0.216225 -0.360337 0.188567 -0.386846 -0.388933 -0.393151 -0.362302 -0.694527 -0.235683 -0.263343 0.083529 -0.791775 0.197795 0.227908 0.213494 0.212488 0.188308 0.254505 0.275664 0.263737 0.249289 0.253541 0.201940 0.214926 0.233407 0.230241 0.355668 0.259890 0.248122 0.236618</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 O 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">-0.293512 -0.102940 -0.230076 0.139664 0.156615 0.124842 0.271307 0.216225 0.040459 0.188567 -0.132342 -0.113269 -0.129414 -0.113012 -0.024120 -0.002276 -0.033102 0.083529 -0.047144</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.50327543e-01 7.57497602e-01 -9.29820189e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68711260e+02 -2.33872920e+00 2.18124200e+02 6.26294305e+00 1.84180878e+00 1.00242396e+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">-0.0004 0.0002 0.0004 4.2422 7.4101 12.1520 27.7540 46.2913 53.5088</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">27.7230 46.2106 53.5082 56.2593 82.6720 95.4278 121.9159 150.3511 168.0234 185.8503 194.6522 213.3716 221.9662 231.2665 281.1425 292.8627 341.4724 364.6306 403.8112 415.9842 422.3674 448.8131 470.2412 485.2211 497.8954 520.7527 550.1869 590.8064 600.9391 631.7978 659.1201 672.0160 724.7002 769.2587 777.5385 785.9373 794.9462 830.8449 856.2682 881.3359 908.3525 927.3602 954.9136 966.5221 970.9621 984.3250 987.5254 997.7567 1020.7373 1035.7348 1041.5804 1062.1500 1070.4923 1110.6550 1112.0185 1134.1823 1159.7879 1179.2182 1198.7759 1204.0083 1230.6743 1243.6798 1254.8417 1276.8967 1290.2383 1291.1942 1342.4121 1356.4836 1360.4634 1371.3742 1384.1259 1388.1177 1398.3046 1411.0873 1437.0778 1445.7163 1451.4228 1456.4418 1462.3285 1465.0081 1473.5087 1489.2935 1522.3667 1549.0950 1579.7779 1595.7836 1627.0489 2947.8642 2971.2432 2982.6323 2985.2434 2985.7242 3037.0614 3049.4055 3077.3179 3078.1778 3102.6978 3116.2727 3133.3220 3150.8725 3152.0026 3171.7947 3174.2331 3194.7921 3547.6984</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.2636 3.4941 4.2900 3.9774 3.5256 3.5864 2.8730 4.4114 3.7972 3.4911 3.4145 1.7835 1.4091 1.5590 2.9984 4.5299 6.2338 4.1533 2.5565 1.4556 3.2197 2.4322 3.3391 4.1039 3.8796 3.9519 3.7426 4.4386 4.2956 2.7401 3.6645 4.9405 6.0995 1.4158 1.3906 4.6357 3.3253 1.4967 2.1651 1.6074 4.1522 1.9994 2.5271 1.5449 1.5030 2.1119 1.5856 1.3369 1.7779 2.6770 2.7629 2.3406 2.6072 1.6449 2.4735 2.5620 1.5879 1.1231 1.4422 1.2298 1.2808 1.9899 2.2194 1.1652 1.4465 1.7981 1.3366 1.5520 2.9191 1.2197 1.6073 1.7170 1.5788 7.8903 2.2833 1.3341 1.3007 1.1230 1.2322 1.2678 1.0436 1.0554 3.9348 7.0540 6.3769 7.4241 6.6405 1.0838 1.0551 1.0511 1.0384 1.0457 1.1022 1.1064 1.0995 1.0934 1.1000 1.1019 1.0866 1.0885 1.0916 1.0950 1.0965 1.0933 1.0655</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0019 0.0044 0.0072 0.0074 0.0142 0.0192 0.0252 0.0588 0.0632 0.0710 0.0762 0.0478 0.0409 0.0491 0.1396 0.2289 0.4283 0.3253 0.2456 0.1484 0.3384 0.2887 0.4350 0.5693 0.5666 0.6314 0.6675 0.9128 0.9140 0.6444 0.9380 1.3146 1.8874 0.4936 0.4953 1.6871 1.2381 0.6087 0.9353 0.7356 2.0186 1.0131 1.3577 0.8503 0.8349 1.2056 0.9111 0.7841 1.0914 1.6920 1.7661 1.5558 1.7603 1.1955 1.8021 1.9417 1.2584 0.9202 1.2211 1.0504 1.1429 1.8134 2.0590 1.1193 1.4188 1.7662 1.4191 1.6826 3.1833 1.3515 1.8143 1.9493 1.8188 9.2566 2.7783 1.6428 1.6144 1.4035 1.5525 1.6032 1.3350 1.3793 5.3730 9.9734 9.3767 11.1389 10.3574 5.5491 5.4883 5.5092 5.4524 5.4925 5.9898 6.0615 6.1345 6.1040 6.2389 6.3046 6.2854 6.3672 6.3899 6.4906 6.5094 6.5745 7.9013</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.3188 2.2975 4.2868 0.8703 1.8418 0.5197 1.6048 6.4666 3.9246 0.4086 0.2721 1.5144 1.5556 0.6275 6.1930 6.0963 1.5353 2.0507 40.2375 131.4815 4.9818 11.9367 1.9991 4.2313 1.7119 6.3963 10.4862 22.0523 8.1668 1.6812 2.0381 3.8319 21.7136 5.9793 86.3193 0.4605 0.1671 28.2266 36.7142 0.4623 39.0137 13.6654 5.7728 16.5433 4.8458 40.8713 21.5963 2.1921 3.3980 12.7825 9.4470 149.1175 71.9962 9.3015 8.3875 19.4566 7.0673 1.3371 27.2360 5.0082 122.8222 153.4543 270.3425 3.6943 29.7310 48.5179 4.8045 5.3770 39.7315 58.6518 8.2153 4.0037 26.5173 1.5930 23.8490 16.4091 19.8940 47.7727 5.7928 17.6512 12.0736 13.4797 84.2094 182.1890 140.6334 45.8028 9.7881 33.7934 23.6072 51.6681 4.4611 27.9756 2.0020 46.3235 60.4662 13.0187 27.4581 15.2027 5.9617 1.6549 15.2734 13.7221 16.3211 13.4186 5.5921</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 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</array>
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                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.16939999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18O3/c1-3-12(18)10-19-16-9-8-13(11(2)17)14-6-4-5-7-15(14)16/h4-9,12,18H,3,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,9,17,16,14,13,12,11,6,18,4,10,7,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.1/rA:37OOO1CC3CC3C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s5;s1s5;s4;s7;s8;s10s11;s5;s7;s9;s13;s14s16;s3s10;s18;s4;s6;s6;s9;s9;s11;s12;s13;s14;s15;s15;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
