<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263596</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6767"
                        y3="1.58797"
                        z3="0.16741"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.78681"
                        y3="1.83877"
                        z3="-0.63968"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.48709"
                        y3="-0.26103"
                        z3="-2.02204"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20699"
                        y3="2.96949"
                        z3="-0.17915"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1133"
                        y3="3.97407"
                        z3="0.51392"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2008"
                        y3="2.93006"
                        z3="0.40681"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.21859"
                        y3="3.07761"
                        z3="-1.69532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9616"
                        y3="-0.3472"
                        z3="-0.00332"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90158"
                        y3="1.13036"
                        z3="-0.21968"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.87795"
                        y3="-1.18379"
                        z3="-0.30448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.15627"
                        y3="-0.89193"
                        z3="0.48989"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.41068"
                        y3="-0.64215"
                        z3="-0.87553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.98837"
                        y3="-2.5651"
                        z3="-0.10106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.58628"
                        y3="-0.67553"
                        z3="0.04577"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.26176"
                        y3="-2.27031"
                        z3="0.68994"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.17867"
                        y3="-3.10525"
                        z3="0.39467"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.43734"
                        y3="-0.36917"
                        z3="1.40555"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.85055"
                        y3="-0.99375"
                        z3="-0.47171"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.55114"
                        y3="-0.39766"
                        z3="2.24891"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.95944"
                        y3="-1.02917"
                        z3="0.37721"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.8091"
                        y3="-0.73308"
                        z3="1.73659"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.17154"
                        y3="3.79311"
                        z3="1.59287"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.76379"
                        y3="5.00048"
                        z3="0.3627"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.14328"
                        y3="3.91588"
                        z3="0.12418"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.80408"
                        y3="2.13737"
                        z3="-0.05912"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.18335"
                        y3="2.72013"
                        z3="1.48301"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.7202"
                        y3="3.88134"
                        z3="0.25384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.2440"
                        y3="3.12486"
                        z3="-2.09163"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.31175"
                        y3="3.96803"
                        z3="-2.04531"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.25744"
                        y3="2.19978"
                        z3="-2.16256"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.00183"
                        y3="-0.23373"
                        z3="0.70461"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.14707"
                        y3="-3.21936"
                        z3="-0.33188"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.19026"
                        y3="-2.69442"
                        z3="1.07161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.26272"
                        y3="-4.18127"
                        z3="0.54898"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.45447"
                        y3="-0.0897"
                        z3="1.7939"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.96052"
                        y3="-1.20646"
                        z3="-1.53703"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.43874"
                        y3="-0.15906"
                        z3="3.30517"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.94076"
                        y3="-1.28261"
                        z3="-0.02058"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.67522"
                        y3="-0.76058"
                        z3="2.39727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C18H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H18O3/c1-18(2,3)21-17(20)15-12-8-7-11-14(15)16(19)13-9-5-4-6-10-13/h4-12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,21,19,20,16,15,17,18,13,11,14,10,8,12,9,4,3,2,1/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:39OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s1s2s8;s8;s8;s3s10;s10;s12;s11;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s13;s15;s16;s17;s18;s19;s20;s21;/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-11684.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=000263596.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263596</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="39">0 0 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="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 9 9 12 5 6 7 22 23 24 25 26 27 28 29 30 9 10 11 12 13 15 31 14 16 32 17 18 16 33 34 19 35 20 36 21 37 21 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4998 1.3637 1.2091 1.2106 1.5202 1.5254 1.5201 1.0956 1.0948 1.1028 1.0997 1.0966 1.0946 1.1003 1.0939 1.1025 1.4945 1.4017 1.4026 1.51 1.4006 1.3968 1.0928 1.494 1.398 1.0905 1.4018 1.4026 1.3991 1.0898 1.0903 1.3974 1.0931 1.397 1.0919 1.3991 1.0887 1.3993 1.0888 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 1 1 1 5 5 6 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 9 9 10 1 1 2 8 8 12 8 8 15 3 3 10 10 10 16 12 12 17 11 11 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 5 6 7 6 7 7 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 11 11 2 8 8 12 13 13 15 31 31 10 14 14 16 32 32 17 18 18 16 33 33 15 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">121.6575 108.4606 100.1641 107.0744 113.0904 113.7781 113.0812 111.8109 111.4846 111.1511 107.9304 106.8393 107.3873 111.2336 111.5455 111.2097 106.6505 107.8742 108.1241 111.6792 111.9213 111.2716 107.5542 106.4938 107.6495 121.8634 117.9749 120.1483 124.0296 109.0715 126.8803 121.7973 119.766 118.4238 119.864 119.6174 120.5153 121.6649 122.7783 115.4876 119.9803 120.0109 120.0085 120.6436 119.132 120.2137 120.0141 119.9029 120.0823 120.2255 119.8124 119.9619 119.7552 119.7374 120.4953 119.8033 119.6649 120.5309 120.0368 119.9201 120.0431 119.9789 119.9547 120.0658 120.2018 119.9133 119.8846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">9 9 9 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 8 8 31 31 3 3 10 10 10 10 32 32 12 12 18 18 12 12 17 17 11 11 33 33 14 14 35 35 14 14 36 36 17 17 37 37 18 18 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">5 6 7 2 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 12 13 12 13 15 31 15 31 3 14 3 14 16 32 16 32 16 33 16 33 17 18 17 18 15 34 15 34 19 35 19 35 20 36 20 36 13 34 13 34 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">64.2691 -177.052 -58.9062 -14.029 167.4421 54.2898 175.2121 -65.011 -55.8656 65.0567 -175.1665 173.3244 -65.7532 54.0236 60.0408 -58.8999 -179.6948 175.2644 56.3237 -64.4712 -53.578 -172.5188 66.6864 71.7933 -167.5536 -47.0635 -48.0287 72.6244 -166.8856 -178.8433 -58.1902 62.2999 -41.0198 140.5044 140.313 -38.1628 -0.48 -179.1501 178.1588 -0.5113 179.1483 -0.199 0.4573 -178.89 -72.9405 110.0028 105.7468 -71.3099 0.3056 -179.8621 -178.4091 1.4231 -0.1969 -179.9018 179.1445 -0.5604 143.3864 -35.4283 -39.5931 141.5922 -0.0467 179.8055 -179.879 -0.0267 -179.5825 -0.8425 -0.7806 177.9594 -179.9924 0.3482 1.1876 -178.4718 -0.0079 -179.8599 179.6965 -0.1555 -0.104 179.9283 -178.8343 1.1981 -0.7087 179.5785 178.9477 -0.7651 0.5816 -179.6284 -179.4507 0.3393 -0.173 -179.9631 179.5395 -0.2506</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 12022 LenP2D= 38852.</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= 246 RedAO= T EigKep= 5.96D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 14 out of a maximum of 209</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00185 0.00446 0.00480 0.00587 0.00803 0.01033 0.01230 0.01667 0.01724 0.01842 0.02044 0.02072 0.02087 0.02092 0.02095 0.02099 0.02102 0.02106 0.02108 0.02109 0.02113 0.02116 0.02118 0.02153 0.03046 0.03385 0.04172 0.04332 0.05618 0.05644 0.05657 0.05730 0.05822 0.05845 0.06298 0.06696 0.08232 0.15437 0.15803 0.15918 0.15984 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16004 0.16008 0.16013 0.16036 0.16062 0.16106 0.16895 0.18637 0.21970 0.21998 0.22005 0.22174 0.22691 0.23562 0.24281 0.24413 0.24696 0.25195 0.25514 0.26734 0.28484 0.29880 0.30411 0.30633 0.31890 0.32209 0.33078 0.33397 0.33471 0.33703 0.33782 0.34090 0.34175 0.34270 0.34302 0.34404 0.34467 0.34508 0.34629 0.34758 0.34795 0.34842 0.34880 0.34960 0.35010 0.35958 0.37486 0.41647 0.41737 0.41790 0.43565 0.45211 0.45410 0.45720 0.45762 0.45791 0.46127 0.49073 0.51872 0.52760 0.84599 0.99135</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.91117500D-08.</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">0.00194939 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.89553 2.61661 2.37527 2.39625 2.91229 2.90608 2.91275 2.08736 2.08943 2.08078 2.08501 2.08600 2.08772 2.08124 2.08893 2.08602 2.84080 2.69322 2.67544 2.86304 2.67948 2.66575 2.06899 2.83389 2.66915 2.07035 2.68424 2.68650 2.67102 2.06943 2.06998 2.66784 2.06917 2.66105 2.06988 2.67282 2.07013 2.67812 2.07017 2.07091 2.11984 1.90440 1.77759 1.89525 1.95132 1.97469 1.94902 1.92933 1.90640 1.93836 1.88723 1.90312 1.89844 1.92962 1.93180 1.91563 1.89293 1.89765 1.89546 1.94208 1.90568 1.92206 1.89602 1.90123 1.89603 2.15014 2.04047 2.09216 2.19137 1.93272 2.15773 2.13628 2.07548 2.06200 2.10657 2.06298 2.11363 2.08744 2.11358 2.08045 2.11016 2.08223 2.09034 2.13015 2.06896 2.08345 2.08841 2.09530 2.09947 2.09318 2.09053 2.09940 2.09785 2.09013 2.09500 2.10076 2.06301 2.11941 2.09592 2.09338 2.09387 2.09429 2.09531 2.09359 2.09403 2.09461 2.09454 1.16107 -3.05711 -0.99856 -0.20353 2.99254 0.94876 3.02324 -1.16610 -1.00392 1.07055 -3.11879 3.06060 -1.14812 0.94573 1.05735 -1.04053 -3.13251 3.08852 0.99063 -1.10135 -0.96222 -3.06011 1.13110 1.21448 -2.97600 -0.89558 -0.90253 1.19018 -3.01259 -3.12240 -1.02969 1.05073 -0.53176 2.66306 2.57900 -0.50937 -0.21200 3.07942 2.96129 -0.03047 -3.09567 0.04551 0.01616 -3.12584 -0.94016 2.26358 2.05271 -1.02675 0.02274 3.13180 -2.97543 0.13363 0.00651 -3.14035 -3.13467 0.00166 2.88722 -0.21611 -0.31747 2.86239 -0.00032 3.12898 -3.10923 0.02007 -3.10653 0.01372 -0.00351 3.11674 3.11504 -0.02531 0.01066 -3.12968 -0.01445 3.13950 3.13242 0.00318 -0.00569 3.13210 -3.12588 0.01191 -0.00858 3.13352 3.13172 -0.00936 0.00782 -3.13717 -3.12996 0.00822 -0.00069 -3.13888 3.14039 0.00220</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">0.00006 0.00004 0.00002 0.00006 0.00001 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00008 0.00004 0.00001 0.00007 0.00003 0.00000 0.00007 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00005 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00007 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">-0.00006 0.00003 0.00003 0.00008 0.00004 0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00004 0.00000 0.00004 0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00000 -0.00014 -0.00002 0.00013 0.00000 0.00001 -0.00002 -0.00007 -0.00005 0.00013 0.00002 0.00000 -0.00002 0.00006 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00064 -0.00069 -0.00064 -0.00068 -0.00073 -0.00068 -0.00066 -0.00071 -0.00066 -0.00040 -0.00042 -0.00041 -0.00034 -0.00037 -0.00036 -0.00038 -0.00040 -0.00039 -0.00024 -0.00028 -0.00023 -0.00027 -0.00031 -0.00025 -0.00023 -0.00027 -0.00022 -0.00055 -0.00052 -0.00074 -0.00071 -0.00043 -0.00014 -0.00024 0.00006 0.00013 0.00016 -0.00005 -0.00002 0.00091 0.00060 0.00060 0.00030 -0.00003 -0.00012 0.00027 0.00018 0.00002 0.00004 -0.00001 0.00001 -0.00034 -0.00017 -0.00003 0.00014 0.00000 -0.00001 0.00009 0.00008 0.00009 0.00006 -0.00009 -0.00011 -0.00008 -0.00010 0.00009 0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00005 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00007 0.00004 -0.00003 0.00000 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">0.00011 0.00006 -0.00006 -0.00002 0.00000 -0.00003 0.00009 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00005 -0.00003 -0.00017 0.00010 0.00005 0.00001 0.00012 0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00022 -0.00007 0.00000 -0.00010 -0.00002 0.00006 -0.00003 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 -0.00002 0.00008 -0.00003 0.00002 0.00002 0.00002 0.00004 -0.00004 -0.00008 0.00003 0.00009 -0.00007 -0.00002 0.00007 0.00013 -0.00020 -0.00002 -0.00001 0.00008 0.00002 0.00006 -0.00008 0.00008 -0.00009 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00064 0.00054 0.00051 -0.00009 -0.00029 -0.00086 -0.00086 -0.00076 -0.00078 -0.00079 -0.00069 -0.00059 -0.00059 -0.00050 -0.00069 -0.00076 -0.00077 -0.00075 -0.00082 -0.00083 -0.00089 -0.00096 -0.00097 0.00047 0.00045 0.00053 0.00033 0.00031 0.00039 0.00051 0.00049 0.00057 -0.00062 -0.00082 -0.00045 -0.00065 0.00045 0.00009 0.00027 -0.00008 -0.00014 -0.00006 0.00003 0.00011 0.00137 0.00109 0.00172 0.00143 0.00012 -0.00003 -0.00021 -0.00036 -0.00001 -0.00007 -0.00009 -0.00015 -0.00148 -0.00158 -0.00119 -0.00129 -0.00011 -0.00008 0.00005 0.00007 0.00010 0.00008 0.00020 0.00018 -0.00002 -0.00004 -0.00012 -0.00014 0.00005 0.00003 0.00011 0.00008 -0.00011 -0.00009 -0.00009 -0.00007 -0.00005 0.00002 -0.00003 0.00004 -0.00006 -0.00003 -0.00008 -0.00005 0.00014 0.00011 0.00007 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">0.00005 0.00009 -0.00002 0.00006 0.00004 0.00000 0.00012 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00004 0.00009 -0.00003 -0.00017 0.00011 0.00009 0.00001 0.00015 0.00004 0.00000 0.00010 0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00004 0.00001 0.00006 0.00001 0.00005 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00019 -0.00010 -0.00002 -0.00008 -0.00004 0.00001 0.00000 -0.00003 -0.00005 0.00011 -0.00005 -0.00001 -0.00004 0.00011 -0.00003 0.00003 -0.00002 0.00002 0.00004 -0.00005 -0.00007 0.00008 0.00008 -0.00008 0.00000 0.00013 0.00008 -0.00020 -0.00016 -0.00004 0.00020 0.00003 0.00007 -0.00010 0.00002 -0.00014 0.00016 0.00003 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00061 0.00051 0.00049 -0.00011 -0.00027 -0.00150 -0.00155 -0.00141 -0.00146 -0.00151 -0.00137 -0.00125 -0.00130 -0.00116 -0.00109 -0.00118 -0.00119 -0.00109 -0.00119 -0.00119 -0.00127 -0.00136 -0.00137 0.00022 0.00016 0.00030 0.00006 0.00000 0.00014 0.00028 0.00022 0.00036 -0.00117 -0.00134 -0.00119 -0.00136 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00010 -0.00003 0.00008 0.00228 0.00169 0.00232 0.00173 0.00009 -0.00015 0.00006 -0.00018 0.00001 -0.00003 -0.00010 -0.00014 -0.00182 -0.00175 -0.00122 -0.00115 -0.00011 -0.00009 0.00013 0.00015 0.00019 0.00014 0.00012 0.00007 -0.00010 -0.00014 -0.00004 -0.00007 0.00006 0.00004 0.00010 0.00008 -0.00008 -0.00010 -0.00004 -0.00006 -0.00007 -0.00001 -0.00004 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00011 0.00011 0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.89559 2.61670 2.37525 2.39631 2.91233 2.90608 2.91287 2.08737 2.08946 2.08077 2.08502 2.08602 2.08772 2.08124 2.08897 2.08599 2.84084 2.69331 2.67541 2.86287 2.67959 2.66584 2.06899 2.83404 2.66919 2.07035 2.68434 2.68654 2.67103 2.06945 2.06999 2.66787 2.06916 2.66110 2.06989 2.67288 2.07014 2.67817 2.07018 2.07092 2.11983 1.90444 1.77759 1.89543 1.95122 1.97467 1.94894 1.92928 1.90641 1.93836 1.88720 1.90307 1.89854 1.92956 1.93179 1.91560 1.89303 1.89762 1.89549 1.94206 1.90570 1.92210 1.89597 1.90117 1.89612 2.15022 2.04039 2.09216 2.19150 1.93280 2.15754 2.13612 2.07545 2.06221 2.10660 2.06305 2.11353 2.08746 2.11344 2.08061 2.11019 2.08222 2.09031 2.13022 2.06892 2.08342 2.08842 2.09529 2.09947 2.09315 2.09057 2.09940 2.09787 2.09016 2.09496 2.10079 2.06303 2.11936 2.09592 2.09337 2.09389 2.09429 2.09530 2.09359 2.09403 2.09461 2.09454 1.16167 -3.05660 -0.99807 -0.20363 2.99227 0.94727 3.02169 -1.16751 -1.00538 1.06904 -3.12016 3.05935 -1.14942 0.94457 1.05626 -1.04172 -3.13370 3.08742 0.98945 -1.10254 -0.96349 -3.06147 1.12973 1.21470 -2.97584 -0.89528 -0.90247 1.19018 -3.01245 -3.12212 -1.02947 1.05108 -0.53292 2.66172 2.57782 -0.51073 -0.21199 3.07937 2.96133 -0.03049 -3.09568 0.04561 0.01614 -3.12575 -0.93788 2.26527 2.05502 -1.02501 0.02283 3.13165 -2.97536 0.13345 0.00652 -3.14038 -3.13477 0.00152 2.88540 -0.21786 -0.31869 2.86123 -0.00043 3.12889 -3.10910 0.02022 -3.10634 0.01386 -0.00339 3.11682 3.11494 -0.02544 0.01062 -3.12976 -0.01439 3.13954 3.13251 0.00326 -0.00577 3.13200 -3.12592 0.01185 -0.00866 3.13351 3.13168 -0.00934 0.00779 -3.13720 -3.12997 0.00822 -0.00058 -3.13877 3.14044 0.00225</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">0.000082 0.000017 0.008063 0.001949</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">-1.569985e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 9 9 12 5 6 7 22 23 24 25 26 27 28 29 30 9 10 11 12 13 15 31 14 16 32 17 18 16 33 34 19 35 20 36 21 37 21 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.5323 1.3847 1.2569 1.268 1.5411 1.5378 1.5414 1.1046 1.1057 1.1011 1.1033 1.1039 1.1048 1.1013 1.1054 1.1039 1.5033 1.4252 1.4158 1.5151 1.4179 1.4107 1.0949 1.4996 1.4125 1.0956 1.4204 1.4216 1.4134 1.0951 1.0954 1.4118 1.095 1.4082 1.0953 1.4144 1.0955 1.4172 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 1 1 1 5 5 6 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 9 9 10 1 1 2 8 8 12 8 8 15 3 3 10 10 10 16 12 12 17 11 11 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 5 6 7 6 7 7 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 10 11 11 2 8 8 12 13 13 15 31 31 10 14 14 16 32 32 17 18 18 16 33 33 15 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">121.4581 109.1142 101.8485 108.5895 111.8023 113.1413 111.6709 110.5422 109.2285 111.0598 108.1305 109.0408 108.7723 110.5589 110.6838 109.7577 108.4567 108.7273 108.602 111.273 109.1872 110.1259 108.6338 108.9327 108.6346 123.1942 116.9103 119.8721 125.5565 110.7367 123.6291 122.4001 118.9164 118.1441 120.6977 118.2001 121.1021 119.6016 121.0993 119.201 120.9035 119.303 119.7674 122.0485 118.5426 119.3731 119.6569 120.0519 120.2905 119.9306 119.7787 120.287 120.198 119.7559 120.0348 120.3649 118.2018 121.4332 120.0875 119.942 119.9701 119.994 120.0524 119.9536 119.9789 120.0122 120.0086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">9 9 9 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 8 8 31 31 3 3 10 10 10 10 32 32 12 12 18 18 12 12 17 17 11 11 33 33 14 14 35 35 14 14 36 36 17 17 37 37 18 18 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">5 6 7 2 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 12 13 12 13 15 31 15 31 3 14 3 14 16 32 16 32 16 33 16 33 17 18 17 18 15 34 15 34 19 35 19 35 20 36 20 36 13 34 13 34 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">66.5242 -175.1594 -57.2131 -11.6611 171.46 54.3602 173.2187 -66.8128 -57.5206 61.3379 -178.6936 175.3593 -65.7822 54.1863 60.5818 -59.6181 -179.4798 176.9591 56.7591 -63.1025 -55.1312 -175.3311 64.8072 69.5845 -170.5123 -51.3129 -51.711 68.1921 -172.6085 -178.9003 -58.9971 60.2023 -30.4675 152.582 147.766 -29.1845 -12.1469 176.4378 169.6697 -1.7456 -177.3691 2.6075 0.9262 -179.0973 -53.8671 129.6933 117.6113 -58.8282 1.303 179.4389 -170.4794 7.6565 0.3728 -179.9287 -179.6031 0.0954 165.4258 -12.382 -18.1897 164.0026 -0.0186 179.2771 -178.146 1.1497 -177.991 0.7861 -0.2009 178.5762 178.4786 -1.4499 0.6108 -179.3177 -0.8279 179.88 179.4743 0.1822 -0.326 179.456 -179.0997 0.6823 -0.4919 179.5374 179.4343 -0.5364 0.4483 -179.7469 -179.3336 0.4712 -0.0396 -179.8444 179.9311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.676704"
                                 y3="1.587972"
                                 z3="0.167414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.786806"
                                 y3="1.838772"
                                 z3="-0.639679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.487094"
                                 y3="-0.26103"
                                 z3="-2.022045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.206986"
                                 y3="2.969494"
                                 z3="-0.179148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.113297"
                                 y3="3.97407"
                                 z3="0.513922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.200804"
                                 y3="2.930056"
                                 z3="0.406806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.218585"
                                 y3="3.077613"
                                 z3="-1.69532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9616"
                                 y3="-0.347203"
                                 z3="-0.003317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.901579"
                                 y3="1.130358"
                                 z3="-0.219676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.877948"
                                 y3="-1.183791"
                                 z3="-0.304484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.156271"
                                 y3="-0.891934"
                                 z3="0.489888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.410679"
                                 y3="-0.642147"
                                 z3="-0.875527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.988369"
                                 y3="-2.565097"
                                 z3="-0.101063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.586283"
                                 y3="-0.67553"
                                 z3="0.04577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.26176"
                                 y3="-2.270314"
                                 z3="0.689937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.178665"
                                 y3="-3.105248"
                                 z3="0.394668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.437335"
                                 y3="-0.369171"
                                 z3="1.405547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.850546"
                                 y3="-0.99375"
                                 z3="-0.47171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.551143"
                                 y3="-0.397661"
                                 z3="2.248909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.959439"
                                 y3="-1.029166"
                                 z3="0.377211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.809102"
                                 y3="-0.73308"
                                 z3="1.736587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.171539"
                                 y3="3.793113"
                                 z3="1.59287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.763785"
                                 y3="5.000481"
                                 z3="0.362702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.143275"
                                 y3="3.915879"
                                 z3="0.124178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.804077"
                                 y3="2.13737"
                                 z3="-0.059118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.183345"
                                 y3="2.720126"
                                 z3="1.483005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.720198"
                                 y3="3.881335"
                                 z3="0.253836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.243999"
                                 y3="3.124859"
                                 z3="-2.09163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.311746"
                                 y3="3.968032"
                                 z3="-2.045314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.25744"
                                 y3="2.199781"
                                 z3="-2.162563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.001825"
                                 y3="-0.233731"
                                 z3="0.704605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.14707"
                                 y3="-3.219359"
                                 z3="-0.331877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.190256"
                                 y3="-2.694422"
                                 z3="1.071612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.262718"
                                 y3="-4.181272"
                                 z3="0.548982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.454473"
                                 y3="-0.089695"
                                 z3="1.793897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.960518"
                                 y3="-1.206462"
                                 z3="-1.537032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.438738"
                                 y3="-0.159058"
                                 z3="3.305166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.940759"
                                 y3="-1.282606"
                                 z3="-0.020575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.675219"
                                 y3="-0.760582"
                                 z3="2.397268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18O3/c1-18(2,3)21-17(20)15-12-8-7-11-14(15)16(19)13-9-5-4-6-10-13/h4-12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,21,19,20,16,15,17,18,13,11,14,10,8,12,9,4,3,2,1/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:39OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s1s2s8;s8;s8;s3s10;s10;s12;s11;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3722208 0.3166770 0.2086584</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0760 -1.2466 3.3139</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1043</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.1051 -111.3547 -125.1185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0404 -3.5079 0.6160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0877 5.8380 -7.9257 6.0404 -3.5079 0.6160</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.1919 -66.9169 -12.1259 -4.3340 -66.7418 17.8127 18.9469 -15.5576 -17.1696 4.2565</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3245.7852 -2899.8521 -915.3852 70.4288 -239.9467 135.7088 119.3430 -144.7642 150.9550 -1120.9004 -707.3994 -693.3120 40.2878 -116.1494 -0.7804</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.725138"
                                 y3="1.696679"
                                 z3="0.04373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.896724"
                                 y3="1.820165"
                                 z3="-0.845235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.553395"
                                 y3="-0.252368"
                                 z3="-1.793761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.320998"
                                 y3="3.130786"
                                 z3="-0.313759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.254839"
                                 y3="4.115252"
                                 z3="0.416859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.116595"
                                 y3="3.198126"
                                 z3="0.228201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.359048"
                                 y3="3.284304"
                                 z3="-1.846985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.002577"
                                 y3="-0.305408"
                                 z3="-0.060938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.940138"
                                 y3="1.16711"
                                 z3="-0.357011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.854654"
                                 y3="-1.150059"
                                 z3="-0.058005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.272725"
                                 y3="-0.840664"
                                 z3="0.262592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.483386"
                                 y3="-0.703292"
                                 z3="-0.610672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.006106"
                                 y3="-2.511457"
                                 z3="0.308257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.715705"
                                 y3="-0.878171"
                                 z3="0.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.414167"
                                 y3="-2.201009"
                                 z3="0.608133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.274738"
                                 y3="-3.036796"
                                 z3="0.63934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.650677"
                                 y3="-1.085852"
                                 z3="1.629478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.985206"
                                 y3="-0.786018"
                                 z3="-0.407377">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.837048"
                                 y3="-1.203559"
                                 z3="2.385609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.167672"
                                 y3="-0.912201"
                                 z3="0.346806">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.096209"
                                 y3="-1.121921"
                                 z3="1.746579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.25716"
                                 y3="3.913794"
                                 z3="1.502914">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.891063"
                                 y3="5.147397"
                                 z3="0.259157">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.285059"
                                 y3="4.040482"
                                 z3="0.035433">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.754237"
                                 y3="2.448492"
                                 z3="-0.270618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.133195"
                                 y3="3.003653"
                                 z3="1.314674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.538722"
                                 y3="4.202211"
                                 z3="0.043422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.392697"
                                 y3="3.254667"
                                 z3="-2.226002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.091897"
                                 y3="4.254137"
                                 z3="-2.126299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.22076"
                                 y3="2.475231"
                                 z3="-2.324225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.138246"
                                 y3="-0.170628"
                                 z3="0.237239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.129538"
                                 y3="-3.168654"
                                 z3="0.303749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.401862"
                                 y3="-2.604196"
                                 z3="0.855389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.372417"
                                 y3="-4.094178"
                                 z3="0.908173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.676533"
                                 y3="-1.134426"
                                 z3="2.127087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.013019"
                                 y3="-0.614364"
                                 z3="-1.48882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.782072"
                                 y3="-1.354749"
                                 z3="3.4692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.143158"
                                 y3="-0.847909"
                                 z3="-0.147544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.01631"
                                 y3="-1.217605"
                                 z3="2.33412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18O3/c1-18(2,3)21-17(20)15-12-8-7-11-14(15)16(19)13-9-5-4-6-10-13/h4-12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,21,19,20,16,15,17,18,13,11,14,10,8,12,9,4,3,2,1/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:39OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s1s2s8;s8;s8;s3s10;s10;s12;s11;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.349744 0.000000 2.968131 4.135023 0.000000 1.532251 2.938463 3.794826 0.000000 2.503858 3.091293 5.218492 1.541115 0.000000 2.383349 4.376959 4.038742 1.537832 2.549590 0.000000 2.495872 3.096289 3.652867 1.541362 2.572529 2.547812 0.000000 2.377216 2.435709 3.088443 3.833935 4.508840 4.699743 4.333264 0.000000 1.384652 1.256941 3.208874 2.545488 3.124108 3.716330 3.033541 1.503286 0.000000 2.851498 3.689446 2.408589 4.321555 5.301806 4.782724 4.807249 1.425191 2.576228 0.000000 3.602250 2.906659 4.383363 4.981695 5.353201 5.964824 5.473132 1.415784 2.488142 2.458774 0.000000 2.765616 4.224689 1.268043 3.928784 5.224520 4.040510 4.259000 2.576923 3.071842 1.515056 3.858734 0.000000 4.225792 4.864970 3.457456 5.717620 6.632264 6.091929 6.217281 2.448655 3.853161 1.417917 2.816238 2.516441 0.000000 3.552565 5.450015 2.412729 4.528911 5.813339 4.120090 5.091884 3.773050 4.229426 2.600235 4.988706 1.499632 3.175322 0.000000 4.768794 4.306955 5.030690 6.232626 6.677907 7.058528 6.741662 2.456328 3.801117 2.845934 1.410654 4.349663 2.446439 5.311465 0.000000 5.016153 5.116727 4.655250 6.539463 7.227827 7.109460 7.057477 2.832833 4.333301 2.462256 2.441498 3.822960 1.412454 4.555689 1.413440 0.000000 3.987677 5.937002 3.690160 5.044176 6.079799 4.538864 5.934901 4.100349 4.681445 3.021325 5.115503 2.554836 3.291878 1.420437 5.285770 4.493933 0.000000 4.487085 6.448334 2.849657 5.126510 6.532978 4.446243 5.461138 5.022846 5.298703 3.872869 6.293929 2.511429 4.406794 1.421637 6.632152 5.816238 2.453497 0.000000 5.156059 7.242748 4.856641 6.003864 6.993516 5.195113 6.947718 5.496748 5.996960 4.427502 6.478288 3.842875 4.560243 2.455202 6.575106 5.704434 1.411760 2.827908 0.000000 5.553170 7.667625 4.252105 6.077026 7.394851 5.120345 6.550921 6.213407 6.490318 5.044225 7.441217 3.812396 5.415448 2.455186 7.695037 6.790002 2.830312 1.408169 2.451973 0.000000 5.838629 8.017137 5.083469 6.468557 7.604594 5.463184 7.223423 6.413190 6.789863 5.269570 7.522135 4.334094 5.480255 2.835304 7.672434 6.744012 2.448600 2.446770 1.414395 1.417199 0.000000 2.707003 3.547571 5.612761 2.188562 1.104584 2.787792 3.524867 4.561025 3.386746 5.314234 5.310910 5.367888 6.540189 5.782028 6.545542 7.077565 5.785153 6.613253 6.612789 7.352252 7.353663 0.000000 3.461415 4.038915 5.954695 2.172539 1.105679 2.798446 2.861816 5.574137 4.162079 6.305543 6.444315 6.072583 7.659875 6.565350 7.777333 8.309038 6.869615 7.118647 7.665197 7.894124 8.147984 1.789619 0.000000 2.815464 2.465668 5.461807 2.192491 1.101104 3.509697 2.797288 4.356127 2.920488 5.384840 4.985245 5.530382 6.681172 6.343146 6.368601 7.103005 6.656598 7.160089 7.698004 8.140255 8.384451 1.796142 1.794029 0.000000 2.609854 4.728258 3.325151 2.184945 3.507885 1.103341 2.765771 4.662787 3.911241 4.449841 6.031020 3.415324 5.705758 3.363720 7.007315 6.866516 4.014060 3.463530 4.643867 4.183316 4.722474 3.789596 3.816066 4.352472 0.000000 2.603245 4.722934 4.538746 2.186924 2.782882 1.103865 3.507370 4.761855 3.951303 4.805114 5.941194 4.227369 6.000494 4.073512 6.947389 6.968294 4.134120 4.555987 4.663759 5.047646 5.097682 2.564681 3.131672 3.794197 1.790824 0.000000 3.376797 5.112440 4.918271 2.175796 2.819752 1.104772 2.831559 5.733265 4.634075 5.863901 6.973424 5.060191 7.184680 5.086735 8.114878 8.203708 5.521931 5.213249 6.032731 5.758527 6.147183 3.167059 2.616060 3.827209 1.794603 1.793620 0.000000 2.832781 2.495278 4.034030 2.195577 2.782863 3.510392 1.101345 4.211127 2.854945 4.938756 5.147750 4.668449 6.310317 5.723102 6.471712 6.969267 6.554918 6.229010 7.683324 7.409441 8.066226 3.789147 3.163871 2.554976 3.791653 4.356549 3.826401 0.000000 3.452125 4.061675 4.542262 2.172026 2.881083 2.776479 1.105416 5.426047 4.097472 5.863372 6.556254 5.198700 7.273646 5.874501 7.838272 8.149075 6.712014 6.060453 7.594709 7.029881 7.741815 3.886769 2.730297 3.220039 3.076894 3.806351 2.608389 1.792456 0.000000 2.666098 3.512155 2.798541 2.182940 3.518609 2.799996 1.103873 4.218725 3.201654 4.408514 5.467285 3.620530 5.770807 4.470218 6.608981 6.737408 5.509785 4.685318 6.523878 5.846983 6.673084 4.347494 3.879496 3.781154 2.563116 3.788582 3.213291 1.794551 1.794516 0.000000 3.895329 2.583870 5.113036 5.076841 5.168662 6.241950 5.528370 2.160592 2.640901 3.439248 1.094860 4.728866 3.910860 5.896566 2.187304 3.442277 6.023918 7.178983 7.371375 8.339677 8.425516 5.156073 6.231057 4.605266 6.468312 6.247001 7.168491 5.033711 6.561933 5.706365 0.000000 4.908545 5.819433 3.656592 6.332529 7.371186 6.488023 6.805806 3.440850 4.744863 2.175175 3.911631 2.699973 1.095582 2.942330 3.437699 2.175291 3.043811 3.985509 4.122666 4.853807 4.912008 7.271217 8.350965 7.529270 5.952381 6.380740 7.561780 7.018138 7.813577 6.235574 5.006229 0.000000 5.716171 4.973181 6.091277 7.135151 7.432835 8.032040 7.636858 3.446832 4.663984 3.941000 2.176329 5.443199 3.440801 6.387500 1.095096 2.181393 6.287909 7.711622 7.530283 8.749766 8.672288 7.265854 8.530439 7.021747 8.043326 7.892767 9.070668 7.271610 8.724738 7.568299 2.524650 4.344614 0.000000 6.082336 6.191025 5.533563 7.609307 8.299705 8.112537 8.129363 3.928198 5.428509 3.450353 3.436959 4.686215 2.175250 5.246051 2.181595 1.095385 5.074996 6.432629 6.138161 7.294715 7.168010 8.107103 9.382022 8.181809 7.824663 7.926776 9.212756 8.049126 9.218200 7.767245 4.354601 2.500485 2.518230 0.000000 3.784205 5.507492 4.020726 5.014462 5.849290 4.750835 6.032483 3.557015 4.279576 2.668221 4.377131 2.778220 2.834718 2.181833 4.492065 3.813450 1.094957 3.445993 2.177025 3.925154 3.440804 5.441809 6.738532 6.318680 4.443843 4.241728 5.793507 6.518836 6.889826 5.749045 5.261419 2.848227 5.437604 4.420631 0.000000 4.654401 6.423877 2.504752 5.150009 6.649473 4.591260 5.167082 5.224031 5.384088 4.158497 6.529106 2.679197 4.793935 2.166236 6.944306 6.193353 3.435412 1.095334 3.922922 2.188938 3.449452 6.905731 7.176013 7.215301 3.528404 4.948067 5.265047 5.909583 5.713286 4.247377 7.369992 4.428698 8.027154 6.845261 4.336405 0.000000 5.774563 7.806610 5.820739 6.637759 7.452137 5.831514 7.723294 6.037869 6.580192 5.070390 6.870749 4.727971 5.067527 3.447294 6.877154 6.033964 2.176451 3.923336 1.095468 3.444573 2.179126 6.923815 8.128603 8.159356 5.432065 5.133853 6.645425 8.432718 8.366974 7.402218 7.729070 4.667742 7.746098 6.374331 2.506613 5.018313 0.000000 6.399095 8.499712 4.912293 6.761261 8.117012 5.720559 7.087846 7.166822 7.367310 6.006086 8.425874 4.684963 6.386595 3.447861 8.696537 7.774033 3.925793 2.174420 3.444053 1.095486 2.181487 8.146281 8.515921 8.894283 4.729291 5.749123 6.207426 7.991778 7.447253 6.325440 9.314034 5.778482 9.756937 8.254494 5.020635 2.528054 4.348845 0.000000 6.833971 9.052759 6.155379 7.376084 8.452370 6.256305 8.163534 7.472160 7.830786 6.339956 8.552275 5.429891 6.484417 3.931180 8.661354 7.703318 3.441129 3.439107 2.179916 2.182402 1.095876 8.147305 8.928368 9.286626 5.555722 5.825536 6.834860 9.048275 8.607272 7.637703 9.449813 5.865898 9.633859 8.056133 4.345509 4.357974 2.509787 2.512255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3659681 0.2816619 0.1859928</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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11885 LenP2D= 38000.</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= 246 RedAO= T EigKep= 6.16D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-920.755123961261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.896680326533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141556365272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.979633646059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082953319526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.325743826132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.653889819927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.128565249365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.802821423233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.181673055821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053107806456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184087483199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002414427378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184108136498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020653300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184139478239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031341741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184224814363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085336124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184224697118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000117245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184225185309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000488191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184225277192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184225332146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184225335165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184225335332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184225335382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.184225335340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-921.184225335</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">9.177409796760e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.517290215047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.993470415715e+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=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</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=  30381 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">8.16746619e-01 -4.90448802e-01 1.30378008e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015032585 -0.009474626 0.008464201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057451935 0.031996530 -0.024603693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006248728 0.022846967 -0.075236085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004435466 -0.000728371 0.003606122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012288188 0.007255173 0.001243062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008284170 0.002442851 -0.001123629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002775540 -0.002186109 -0.014288425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009184259 0.008031033 -0.002013567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034252056 -0.034223523 0.017929986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008162566 0.003043370 0.000382575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008484512 0.003931891 0.000209546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004940320 -0.020996168 0.066179009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005464915 -0.005034656 -0.000215791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005425461 -0.001558803 -0.006654045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010328057 -0.002851598 0.004209359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228983 -0.011620036 0.000710722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008958764 -0.002072358 0.008449963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004080399 -0.000708636 -0.009391526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002969894 0.002558124 0.008743969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008758531 -0.002162732 -0.005169387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009507825 -0.000333638 0.007002488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002749974 -0.001714211 0.006275028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005033774 0.005539492 -0.001394362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001751180 0.000023399 -0.001283872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042779 -0.000710853 -0.002881446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002513384 0.000331269 0.004741332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001911171 0.006806531 -0.001383194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002064127 0.001519285 0.001081277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003996432 0.006691410 0.000618089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002756841 -0.000600915 0.001488596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559325 0.001706330 -0.000113243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002982663 -0.001660891 -0.000561997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002996928 -0.001560714 0.001676422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000308407 -0.003565670 0.000308447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000352613 -0.000357496 -0.000066307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000936420 -0.000375608 -0.002588601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346767 0.001317262 0.004496639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004207547 -0.001350929 -0.001461886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003454282 -0.000192377 0.002614224</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075236085</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013489870</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">-921.204589519072</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204683782266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094263194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204683558286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000223980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204726520695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042962408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204725286510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001234185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204727169117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001882608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204727190911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204727302525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204727303472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204727303950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204727303959</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">-921.204727304001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-921.204727304</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">9.165620843130e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.421463977592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.946417733004e+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=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</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=  30381 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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-18.793000 -18.756325 -18.750741 -10.024469 -9.995582 -9.969192 -9.934468 -9.933654 -9.926943 -9.925268 -9.924443 -9.923817 -9.923138 -9.922185 -9.921656 -9.920949 -9.920584 -9.918934 -9.883195 -9.881263 -9.876317 -0.993986 -0.951004 -0.920111 -0.798107 -0.790598 -0.736150 -0.714103 -0.700216 -0.691579 -0.687763 -0.621380 -0.618726 -0.608487 -0.587217 -0.566300 -0.556142 -0.540301 -0.515500 -0.488190 -0.468107 -0.448923 -0.438314 -0.428093 -0.420235 -0.412579 -0.408214 -0.400767 -0.399824 -0.393108 -0.387433 -0.383573 -0.375095 -0.370526 -0.357619 -0.356291 -0.343337 -0.340837 -0.333003 -0.329870 -0.327208 -0.321239 -0.317045 -0.315491 -0.310264 -0.300328 -0.299607 -0.279259 -0.247477 -0.245434 -0.243072 -0.240724 -0.237677 -0.215762 -0.206513 -0.104252 -0.080059 -0.057932 -0.048369 -0.012118 -0.001699 0.054127 0.083921 0.085069 0.091810 0.096622 0.101018 0.116366 0.119352 0.124507 0.126119 0.127201 0.129408 0.133804 0.142616 0.144051 0.146148 0.151515 0.163405 0.165343 0.171164 0.177186 0.183324 0.188917 0.190964 0.199112 0.204276 0.208135 0.213119 0.216367 0.233908 0.238620 0.244140 0.247376 0.248846 0.260157 0.268640 0.273374 0.279475 0.280329 0.284471 0.287762 0.293506 0.294850 0.309026 0.315507 0.325010 0.332019 0.334076 0.342212 0.346731 0.348144 0.353863 0.361093 0.362805 0.371523 0.372731 0.378431 0.383056 0.383798 0.386331 0.388068 0.392090 0.401565 0.407290 0.411725 0.413801 0.428224 0.431778 0.440717 0.443105 0.450989 0.460510 0.469352 0.481282 0.491901 0.497828 0.509147 0.519370 0.525006 0.531840 0.544625 0.561099 0.568198 0.579009 0.598906 0.606154 0.611451 0.613713 0.629298 0.647207 0.658462 0.664951 0.671350 0.691501 0.706912 0.721456 0.753233 0.763203 0.778727 0.835976 0.858780 0.863265 0.873342 0.878899 0.884626 0.902643 0.909299 0.925562 0.943362 0.947848 0.955190 0.969283 0.986296 0.992338 0.997400 1.003302 1.038746 1.049537 1.051035 1.085199 1.100110 1.114991 1.122181 1.132914 1.138490 1.155964 1.176782 1.179398 1.197527 1.214045 1.226051 1.235553 1.253153 1.270763 1.277666 1.288613 1.316036 1.323195 1.365047 1.475238 1.488898 1.699545 1.740337 1.819722 22.255973 22.400187 22.490771 22.495331 22.542259 22.545451 22.567720 22.597235 22.608983 22.636636 22.642408 22.652313 22.666750 22.671656 22.678888 22.706537 22.763060 22.777848 41.552386 41.558051 41.585543</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.165620843130D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5833.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 12:33:54 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.312829 -0.211035 -0.162334 0.381038 -0.740449 -0.725460 -0.765749 0.136917 0.141018 0.266394 -0.391014 -0.052810 -0.377773 0.327200 -0.229339 -0.228503 -0.318109 -0.401235 -0.249952 -0.231395 -0.232291 0.220178 0.220534 0.271584 0.249312 0.220129 0.211405 0.255918 0.220817 0.271374 0.267579 0.250799 0.238909 0.238195 0.265950 0.268348 0.235832 0.235819 0.235026</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">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">17  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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">21  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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">1.13240 0.85925 0.94628 0.91948 1.11702 1.07799 1.21885 0.28306 0.30175 0.45350 1.13252 0.85916 0.97287 0.86636 1.11107 1.23949 1.02735 0.31506 0.37745 0.35739 1.13254 0.85911 0.97524 0.88061 1.33954 0.97669 1.04519 0.44355 0.33182 0.23040 1.17463 0.81393 0.75775 0.44285 0.88394 0.66911 0.90038 -0.00867 0.01880 0.00287 1.17423 0.81429 0.72516 0.70137 0.91938 0.88944 0.91070 0.19827 0.17460 0.20177 1.17424 0.81423 0.72583 0.70926 0.86547 0.92791 0.92285 0.13978 0.20685 0.22180 1.17421 0.81427 0.72376 0.71092 0.94707 0.92854 0.84843 0.23985 0.21954 0.11845 1.17434 0.81377 0.75157 0.49562 0.92174 0.88753 0.79529 -0.15290 -0.02490 0.19987 1.17458 0.81367 0.79796 0.30401 0.79730 0.90614 0.75015 0.08798 0.05780 0.14908 1.17436 0.81370 0.75298 0.47276 0.89931 0.91400 0.78563 -0.11810 -0.11090 0.19146 1.17440 0.81396 0.75417 0.57700 0.93064 0.92477 0.75099 0.14999 0.08337 0.21906 1.17461 0.81361 0.78881 0.41385 0.92906 0.69607 0.84028 0.07225 0.16834 0.07132 1.17439 0.81398 0.75369 0.54708 0.93634 0.91163 0.76478 0.14600 0.08122 0.23209 1.17437 0.81386 0.75366 0.45931 0.90783 0.78538 0.91139 -0.11845 0.23558 -0.22886 1.17442 0.81413 0.75593 0.54037 0.93440 0.90775 0.76242 0.10348 0.00333 0.23043 1.17443 0.81413 0.75713 0.52891 0.90982 0.93278 0.75765 -0.02715 0.15396 0.23225 1.17441 0.81395 0.75529 0.57268 0.94892 0.73874 0.91641 0.13874 0.21960 0.05953 1.17440 0.81400 0.75436 0.56470 0.91347 0.73247 0.95750 0.04123 0.21880 0.20229 1.17441 0.81413 0.75491 0.52809 0.91136 0.75705 0.93856 -0.04566 0.24800 0.15815 1.17441 0.81413 0.75480 0.53517 0.93947 0.75438 0.91216 0.12601 0.23986 -0.02095 1.17445 0.81413 0.75893 0.53825 0.93492 0.73834 0.91820 0.09524 0.23472 0.02237 0.50932 0.27189 0.50871 0.28028 0.50701 0.22717 0.50927 0.24722 0.50943 0.26734 0.50902 0.28866 0.50784 0.23312 0.50901 0.28300 0.50660 0.23784 0.51081 0.21686 0.51456 0.22642 0.51492 0.24774 0.51509 0.24858 0.51414 0.22548 0.51041 0.21324 0.51533 0.25252 0.51530 0.25095 0.51532 0.25094</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.309581 -0.258715 -0.214703 0.344406 -0.709216 -0.708206 -0.725038 0.138075 0.161324 0.224808 -0.378352 0.031802 -0.361197 0.305934 -0.226644 -0.233906 -0.338262 -0.373214 -0.238998 -0.229442 -0.229553 0.218791 0.211004 0.265823 0.243512 0.223228 0.202324 0.259047 0.207998 0.255560 0.272332 0.259021 0.237342 0.236329 0.260383 0.276348 0.232150 0.233748 0.233739</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">9.71616968e-01 -5.35528950e-01 1.42876387e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4696 -1.3612 3.6316</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5978</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.6332 -110.6593 -124.5678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2868 -2.7768 -3.6982</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3202 5.2941 -8.6143 7.2868 -2.7768 -3.6982</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.7758 -43.4320 -20.9147 -9.3818 -65.0859 14.5607 24.3061 -22.0471 -11.1726 -5.5326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3508.8078 -3168.8568 -927.1881 229.5156 -284.0291 273.4206 266.2625 -200.8690 292.8898 -1250.2507 -782.6329 -736.6502 76.2617 -128.8589 24.7217</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">-921.2047273</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.602E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.457E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4685186,3.9360344,-6.404553,5.4175671,-2.0645155,-2.7495172</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.971617 -0.535529 1.4287639</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.72513815"
                        y3="1.69667861"
                        z3="0.04373034">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000030481 -0.000034410 0.000040772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000034422 -0.000027794 -0.000033464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007280 0.000055059 -0.000039119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000888 0.000007603 -0.000003902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009113 0.000003321 -0.000000195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012208 -0.000000279 -0.000000513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013975 0.000009281 -0.000030651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000038420 0.000004704 -0.000032822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015275 0.000022561 0.000044988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000070444 0.000087397 -0.000048817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009272 0.000045235 -0.000007016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000090955 -0.000093673 0.000032700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003765 -0.000054224 0.000037623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025627 0.000025718 -0.000023698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000029488 -0.000010736 0.000003187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006117 -0.000031253 -0.000004484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008447 -0.000000878 0.000047492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015238 0.000001467 -0.000008482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000027436 -0.000005703 0.000036455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000024000 -0.000006931 -0.000011431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029535 -0.000005114 0.000008324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000823 -0.000000252 0.000003503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012383 0.000016533 0.000001022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009948 -0.000003034 -0.000004022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000540 -0.000004562 -0.000009057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008262 0.000005797 0.000007865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004957 0.000004199 -0.000009608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003846 0.000000821 -0.000005882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000012586 0.000011277 -0.000004929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005594 -0.000003518 -0.000003742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008422 0.000001691 -0.000005733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001056 -0.000002197 -0.000004103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009513 -0.000000497 0.000003834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011186 -0.000003308 0.000004559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002319 -0.000002878 0.000005038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003941 -0.000007712 -0.000005140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005091 -0.000002151 0.000009840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006690 -0.000002972 -0.000001364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000004349 0.000001415 0.000010971</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89672443"
                        y3="1.82016482"
                        z3="-0.84523514"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.55339508"
                        y3="-0.25236821"
                        z3="-1.79376078"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3209978"
                        y3="3.13078634"
                        z3="-0.31375911"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.25483922"
                        y3="4.11525206"
                        z3="0.41685938"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.11659463"
                        y3="3.19812626"
                        z3="0.22820149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3590484"
                        y3="3.2843037"
                        z3="-1.84698479"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.00257717"
                        y3="-0.30540806"
                        z3="-0.0609385"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94013767"
                        y3="1.16711027"
                        z3="-0.35701085"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.85465449"
                        y3="-1.150059"
                        z3="-0.05800501"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.27272457"
                        y3="-0.84066367"
                        z3="0.26259167"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.48338615"
                        y3="-0.70329161"
                        z3="-0.61067176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.00610558"
                        y3="-2.51145671"
                        z3="0.30825694"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.71570474"
                        y3="-0.8781712"
                        z3="0.22581105"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.41416741"
                        y3="-2.20100894"
                        z3="0.60813296"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.27473799"
                        y3="-3.03679606"
                        z3="0.63934004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.65067657"
                        y3="-1.08585218"
                        z3="1.62947762"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.98520579"
                        y3="-0.7860183"
                        z3="-0.40737705"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.83704753"
                        y3="-1.2035588"
                        z3="2.3856092"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.16767154"
                        y3="-0.91220108"
                        z3="0.34680573"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.09620935"
                        y3="-1.12192076"
                        z3="1.74657888"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.25715996"
                        y3="3.91379365"
                        z3="1.50291427"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8910626"
                        y3="5.1473968"
                        z3="0.25915747"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.28505918"
                        y3="4.04048212"
                        z3="0.03543318"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.75423706"
                        y3="2.44849179"
                        z3="-0.27061842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.13319516"
                        y3="3.00365348"
                        z3="1.31467412"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.53872248"
                        y3="4.20221144"
                        z3="0.04342248"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.39269667"
                        y3="3.25466691"
                        z3="-2.2260017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.09189684"
                        y3="4.25413669"
                        z3="-2.12629879"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.22076012"
                        y3="2.47523054"
                        z3="-2.32422479"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.13824618"
                        y3="-0.17062777"
                        z3="0.23723921"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.12953818"
                        y3="-3.16865422"
                        z3="0.30374872"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.40186187"
                        y3="-2.60419612"
                        z3="0.85538856"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3724167"
                        y3="-4.09417806"
                        z3="0.90817254"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.67653278"
                        y3="-1.13442613"
                        z3="2.1270867"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.01301912"
                        y3="-0.61436417"
                        z3="-1.48881975"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.78207237"
                        y3="-1.35474882"
                        z3="3.46920013"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.14315816"
                        y3="-0.84790906"
                        z3="-0.14754432"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.01630976"
                        y3="-1.21760455"
                        z3="2.33412007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18O3/c1-18(2,3)21-17(20)15-12-8-7-11-14(15)16(19)13-9-5-4-6-10-13/h4-12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,21,19,20,16,15,17,18,13,11,14,10,8,12,9,4,3,2,1/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:39OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s1s2s8;s8;s8;s3s10;s10;s12;s11;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s13;s15;s16;s17;s18;s19;s20;s21;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263596</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H18O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.72514"
                        y3="1.69668"
                        z3="0.04373"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.89672"
                        y3="1.82017"
                        z3="-0.84524"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.5534"
                        y3="-0.25237"
                        z3="-1.79376"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3210"
                        y3="3.13079"
                        z3="-0.31376"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.25484"
                        y3="4.11525"
                        z3="0.41686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1166"
                        y3="3.19813"
                        z3="0.2282"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.35905"
                        y3="3.2843"
                        z3="-1.84699"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.00258"
                        y3="-0.30541"
                        z3="-0.06094"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94014"
                        y3="1.16711"
                        z3="-0.35701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.85465"
                        y3="-1.15006"
                        z3="-0.05801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.27273"
                        y3="-0.84066"
                        z3="0.26259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.48339"
                        y3="-0.70329"
                        z3="-0.61067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.00611"
                        y3="-2.51146"
                        z3="0.30826"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.71571"
                        y3="-0.87817"
                        z3="0.22581"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.41417"
                        y3="-2.20101"
                        z3="0.60813"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.27474"
                        y3="-3.0368"
                        z3="0.63934"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.65068"
                        y3="-1.08585"
                        z3="1.62948"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.98521"
                        y3="-0.78602"
                        z3="-0.40738"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.83705"
                        y3="-1.20356"
                        z3="2.38561"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.16767"
                        y3="-0.9122"
                        z3="0.34681"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.09621"
                        y3="-1.12192"
                        z3="1.74658"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.25716"
                        y3="3.91379"
                        z3="1.50291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.89106"
                        y3="5.1474"
                        z3="0.25916"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.28506"
                        y3="4.04048"
                        z3="0.03543"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.75424"
                        y3="2.44849"
                        z3="-0.27062"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.1332"
                        y3="3.00365"
                        z3="1.31467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.53872"
                        y3="4.20221"
                        z3="0.04342"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3927"
                        y3="3.25467"
                        z3="-2.2260"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.0919"
                        y3="4.25414"
                        z3="-2.1263"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.22076"
                        y3="2.47523"
                        z3="-2.32423"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.13825"
                        y3="-0.17063"
                        z3="0.23724"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.12954"
                        y3="-3.16865"
                        z3="0.30375"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.40186"
                        y3="-2.6042"
                        z3="0.85539"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.37242"
                        y3="-4.09418"
                        z3="0.90817"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.67653"
                        y3="-1.13443"
                        z3="2.12709"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.01302"
                        y3="-0.61436"
                        z3="-1.48882"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.78207"
                        y3="-1.35475"
                        z3="3.4692"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.14316"
                        y3="-0.84791"
                        z3="-0.14754"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.01631"
                        y3="-1.21761"
                        z3="2.33412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C18H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</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/C18H18O3/c1-18(2,3)21-17(20)15-12-8-7-11-14(15)16(19)13-9-5-4-6-10-13/h4-12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,21,19,20,16,15,17,18,13,11,14,10,8,12,9,4,3,2,1/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:39OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s1s2s8;s8;s8;s3s10;s10;s12;s11;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s13;s15;s16;s17;s18;s19;s20;s21;/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-12539.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=000263596-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263596</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="39">0 0 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="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000265 0.000063 0.093155 0.027717</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.681381e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1637.2794253205</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.725138"
                                 y3="1.696679"
                                 z3="0.04373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.896724"
                                 y3="1.820165"
                                 z3="-0.845235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.553395"
                                 y3="-0.252368"
                                 z3="-1.793761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.320998"
                                 y3="3.130786"
                                 z3="-0.313759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.254839"
                                 y3="4.115252"
                                 z3="0.416859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.116595"
                                 y3="3.198126"
                                 z3="0.228201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.359048"
                                 y3="3.284304"
                                 z3="-1.846985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.002577"
                                 y3="-0.305408"
                                 z3="-0.060938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.940138"
                                 y3="1.16711"
                                 z3="-0.357011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.854654"
                                 y3="-1.150059"
                                 z3="-0.058005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.272725"
                                 y3="-0.840664"
                                 z3="0.262592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.483386"
                                 y3="-0.703292"
                                 z3="-0.610672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.006106"
                                 y3="-2.511457"
                                 z3="0.308257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.715705"
                                 y3="-0.878171"
                                 z3="0.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.414167"
                                 y3="-2.201009"
                                 z3="0.608133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.274738"
                                 y3="-3.036796"
                                 z3="0.63934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.650677"
                                 y3="-1.085852"
                                 z3="1.629478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.985206"
                                 y3="-0.786018"
                                 z3="-0.407377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.837048"
                                 y3="-1.203559"
                                 z3="2.385609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.167672"
                                 y3="-0.912201"
                                 z3="0.346806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.096209"
                                 y3="-1.121921"
                                 z3="1.746579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.25716"
                                 y3="3.913794"
                                 z3="1.502914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.891063"
                                 y3="5.147397"
                                 z3="0.259157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.285059"
                                 y3="4.040482"
                                 z3="0.035433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.754237"
                                 y3="2.448492"
                                 z3="-0.270618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.133195"
                                 y3="3.003653"
                                 z3="1.314674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.538722"
                                 y3="4.202211"
                                 z3="0.043422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.392697"
                                 y3="3.254667"
                                 z3="-2.226002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.091897"
                                 y3="4.254137"
                                 z3="-2.126299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.22076"
                                 y3="2.475231"
                                 z3="-2.324225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.138246"
                                 y3="-0.170628"
                                 z3="0.237239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.129538"
                                 y3="-3.168654"
                                 z3="0.303749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.401862"
                                 y3="-2.604196"
                                 z3="0.855389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.372417"
                                 y3="-4.094178"
                                 z3="0.908173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.676533"
                                 y3="-1.134426"
                                 z3="2.127087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.013019"
                                 y3="-0.614364"
                                 z3="-1.48882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.782072"
                                 y3="-1.354749"
                                 z3="3.4692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.143158"
                                 y3="-0.847909"
                                 z3="-0.147544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.01631"
                                 y3="-1.217605"
                                 z3="2.33412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18O3/c1-18(2,3)21-17(20)15-12-8-7-11-14(15)16(19)13-9-5-4-6-10-13/h4-12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,21,19,20,16,15,17,18,13,11,14,10,8,12,9,4,3,2,1/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:39OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s1s2s8;s8;s8;s3s10;s10;s12;s11;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H18O3</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="-1.324752"
                                 y3="-0.882045"
                                 z3="-0.358535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.403798"
                                 y3="0.068488"
                                 z3="0.184926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.300043"
                                 y3="-0.13903"
                                 z3="2.011648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.784573"
                                 y3="-2.340996"
                                 z3="-0.27011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.890941"
                                 y3="-2.585607"
                                 z3="-1.314691">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.493295"
                                 y3="-3.100629"
                                 z3="-0.617226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.241542"
                                 y3="-2.625486"
                                 z3="1.174204">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.465147"
                                 z3="0.006805">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.166953"
                                 y3="0.162951"
                                 z3="-0.018034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.034057"
                                 y3="1.562725"
                                 z3="0.340209">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a11"
                                 x3="-2.13711"
                                 y3="2.627411"
                                 z3="-0.359209">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.735671"
                                 y3="0.412227"
                                 z3="0.956055">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.602668"
                                 y3="2.827173"
                                 z3="0.261201">
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                              </property>
                           </atom>
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                                 id="a14"
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                                 y3="-0.001168"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a15"
                                 x3="-1.497253"
                                 y3="3.883268"
                                 z3="-0.417073">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.12015"
                                 y3="3.98118"
                                 z3="-0.114066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.411704"
                                 y3="0.368754"
                                 z3="-0.971694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.914571"
                                 y3="-0.827012"
                                 z3="1.110832">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.634092"
                                 y3="-0.077351"
                                 z3="-1.519256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.137487"
                                 y3="-1.264153"
                                 z3="0.566473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="4.500654"
                                 y3="-0.889542"
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                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-2.545405"
                                 y3="-2.290747"
                                 z3="-2.321551">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-3.138296"
                                 y3="-3.663019"
                                 z3="-1.337638">
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                              </property>
                           </atom>
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                                 x3="-3.801482"
                                 y3="-2.018199"
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="0.300842"
                                 y3="-2.868663"
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                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-0.135336"
                                 y3="-2.821652"
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-0.684009"
                                 y3="-4.188681"
                                 z3="-0.600124">
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                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-3.176947"
                                 y3="-2.093828"
                                 z3="1.409402">
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                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-2.412541"
                                 y3="-3.711006"
                                 z3="1.293997">
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-1.461153"
                                 y3="-2.310403"
                                 z3="1.888522">
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                              </property>
                           </atom>
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                                 id="a31"
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                           </atom>
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                                 id="a32"
                                 x3="1.662703"
                                 y3="2.911152"
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                           </atom>
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                                 id="a33"
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                                 y3="4.775638"
                                 z3="-0.700338">
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                           </atom>
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                                 y3="4.950845"
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                           </atom>
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                                 id="a35"
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                                 x3="4.808461"
                                 y3="-1.894162"
                                 z3="1.160586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.451137"
                                 y3="-1.231708"
                                 z3="-1.175981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.19079999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18O3/c1-18(2,3)21-17(20)15-12-8-7-11-14(15)16(19)13-9-5-4-6-10-13/h4-12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,21,19,20,16,15,17,18,13,11,14,10,8,12,9,4,3,2,1/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:39OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s1s2s8;s8;s8;s3s10;s10;s12;s11;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3659681 0.2816619 0.1859928</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= 13203 NPrTT= 67656 LenC2= 11885 LenP2D= 38000.</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= 246 RedAO= T EigKep= 6.16D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-920.784378219721</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.910210772428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125832552707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.938697893003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028487120575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.504990042806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.433707850198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.177347321737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.672357278931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.201438427742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024091106005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204630746190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003192318449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204702645450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071899260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204727669833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025024383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204733745693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006075860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715284728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018460965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715150355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000134373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715680937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000530582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715870572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715906525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715908353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715908485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715908551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.204715908529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-921.204715909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.165621683724e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.421463987914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.946417678313e+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=469255795.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203536 IEndB=      203536 NGot=   939524096 MDV=   477802790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802790 LenY=   477741833</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=  30381 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523456 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=469063752.</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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.77D+02 9.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.79D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.87D-01 6.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.98D-04 1.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.32D-08 1.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.18D-12 1.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.76D-15 3.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 554 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 202.55 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">237.328 -22.765 222.114 -6.857 -17.115 148.220</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">450.600 -42.161 382.019 -32.168 -61.651 306.914</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">PT3932.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 12:50:28 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.79299 -18.75632 -18.75075 -10.02447 -9.99557 -9.96919 -9.93448 -9.93367 -9.92692 -9.92525 -9.92446 -9.92383 -9.92312 -9.92219 -9.92165 -9.92094 -9.92060 -9.91893 -9.88319 -9.88127 -9.87632 -0.99399 -0.95100 -0.92011 -0.79811 -0.79060 -0.73615 -0.71410 -0.70022 -0.69158 -0.68776 -0.62138 -0.61873 -0.60849 -0.58722 -0.56630 -0.55614 -0.54030 -0.51550 -0.48819 -0.46811 -0.44892 -0.43832 -0.42809 -0.42023 -0.41258 -0.40822 -0.40076 -0.39982 -0.39311 -0.38743 -0.38358 -0.37509 -0.37053 -0.35761 -0.35629 -0.34334 -0.34084 -0.33301 -0.32987 -0.32720 -0.32124 -0.31704 -0.31550 -0.31026 -0.30033 -0.29961 -0.27926 -0.24748 -0.24543 -0.24307 -0.24072 -0.23767 -0.21577 -0.20651</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.10425 -0.08006 -0.05793 -0.04836 -0.01212 -0.00170 0.05413 0.08391 0.08507 0.09182 0.09659 0.10102 0.11636 0.11935 0.12450 0.12611 0.12721 0.12941 0.13380 0.14262 0.14406 0.14614 0.15152 0.16340 0.16536 0.17119 0.17719 0.18332 0.18891 0.19096 0.19912 0.20427 0.20814 0.21311 0.21635 0.23392 0.23863 0.24415 0.24737 0.24886 0.26015 0.26864 0.27336 0.27950 0.28034 0.28447 0.28776 0.29352 0.29483 0.30903 0.31550 0.32501 0.33202 0.33407 0.34219 0.34673 0.34816 0.35390 0.36110 0.36281 0.37152 0.37272 0.37842 0.38300 0.38378 0.38633 0.38804 0.39202 0.40157 0.40730 0.41173 0.41381 0.42823 0.43177 0.44068 0.44311 0.45096 0.46052 0.46934 0.48129 0.49187 0.49786 0.50917 0.51942 0.52503 0.53187 0.54463 0.56109 0.56818 0.57901 0.59892 0.60618 0.61146 0.61375 0.62931 0.64718 0.65844 0.66501 0.67138 0.69155 0.70695 0.72146 0.75325 0.76320 0.77875 0.83601 0.85877 0.86329 0.87339 0.87895 0.88466 0.90267 0.90929 0.92559 0.94338 0.94785 0.95518 0.96928 0.98630 0.99235 0.99740 1.00328 1.03879 1.04954 1.05102 1.08519 1.10013 1.11501 1.12217 1.13291 1.13848 1.15595 1.17677 1.17940 1.19751 1.21403 1.22606 1.23553 1.25314 1.27077 1.27768 1.28861 1.31606 1.32320 1.36505 1.47526 1.48891 1.69957 1.74033 1.81972 22.25597 22.40019 22.49077 22.49533 22.54226 22.54546 22.56771 22.59724 22.60898 22.63663 22.64241 22.65231 22.66676 22.67166 22.67888 22.70653 22.76307 22.77784 41.55238 41.55805 41.58555</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.309590 -0.258742 -0.214740 0.344221 -0.709176 -0.708088 -0.724964 0.138196 0.161322 0.224790 -0.378315 0.031907 -0.361253 0.306006 -0.226672 -0.233887 -0.338453 -0.373217 -0.238934 -0.229457 -0.229567 0.218784 0.210998 0.265838 0.243487 0.223212 0.202307 0.259043 0.207972 0.255552 0.272319 0.259011 0.237353 0.236329 0.260389 0.276380 0.232127 0.233757 0.233754</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.309590 -0.258742 -0.214740 0.344221 -0.013557 -0.039082 -0.002397 0.138196 0.161322 0.224790 -0.105996 0.031907 -0.102243 0.306006 0.010681 0.002442 -0.078064 -0.096836 -0.006807 0.004300 0.004187</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40414303e+00 9.58221051e-02 -1.13609915e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.37327771e+02 -2.27651209e+01 2.22113551e+02 -6.85691745e+00 -1.71147892e+01 1.48220123e+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">-3.6912 -0.4997 -0.0005 0.0002 0.0004 5.3084 13.6393 31.6695 39.2695</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">13.0068 31.5903 39.2411 55.4805 70.4975 86.4194 116.4281 149.1605 155.8114 168.7162 175.3606 195.5148 230.1627 239.9734 241.9030 245.7364 302.0197 317.9794 334.4798 355.7310 384.0695 401.8665 410.1419 431.1755 437.2448 450.4746 458.6364 511.2085 579.7095 613.5406 629.1308 651.4632 673.6764 692.1106 706.5779 712.8245 726.6067 773.4835 787.5359 798.1879 809.2124 826.7357 863.5669 897.3241 918.1791 918.9349 922.8204 950.5509 958.0871 972.1256 989.5253 993.5688 1000.8576 1008.9789 1024.4440 1030.5570 1031.5553 1036.1591 1068.1109 1083.4977 1103.9934 1154.0321 1173.1618 1174.1612 1176.7127 1186.5573 1243.5787 1257.2934 1269.3177 1274.9546 1279.8814 1316.5675 1374.7952 1375.2674 1380.8135 1387.5268 1402.2351 1428.0384 1435.0617 1445.0436 1466.5399 1467.0106 1469.6183 1471.8870 1478.5257 1479.7039 1501.9432 1549.5160 1574.7850 1591.0359 1598.9891 1609.1348 1610.0821 2989.0138 2990.7402 2995.6632 3081.0777 3086.6742 3094.5417 3098.8438 3114.2068 3117.4891 3128.9011 3131.2728 3138.8118 3143.4134 3149.8098 3155.3043 3158.6373 3169.1323 3169.9406</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.3584 4.3385 3.6759 4.0522 4.3833 5.1139 4.8219 5.2213 3.7668 3.1438 1.2838 4.8551 1.3955 2.8052 1.6529 1.6139 3.1708 6.4978 2.8445 5.2606 3.5764 2.8335 3.0140 3.6945 4.1894 2.9444 3.7862 4.2274 4.6695 6.4533 6.2856 6.3852 5.5570 3.2384 1.7314 5.8481 5.8656 1.8558 2.6100 2.8692 3.2196 4.4726 1.2467 1.5627 3.4381 1.6730 1.7069 1.4488 1.2035 1.4079 6.1567 1.3854 1.3440 1.3369 2.1985 1.5573 2.4712 1.4956 3.7570 1.5809 2.1645 2.4102 1.8191 1.1158 1.0738 1.1618 2.9662 3.0560 2.1779 3.7804 2.1352 1.3582 6.2366 1.3265 1.2286 9.2318 1.2137 2.1900 2.2624 1.0464 1.0648 1.0517 1.4502 1.5207 2.3409 1.0603 1.0584 9.7749 6.9962 6.5535 6.6737 6.5514 8.2066 1.0360 1.0358 1.0366 1.0990 1.0993 1.0992 1.1004 1.1002 1.0995 1.0851 1.0859 1.0880 1.0898 1.0923 1.0945 1.0962 1.1013 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0004 0.0026 0.0033 0.0073 0.0128 0.0225 0.0385 0.0684 0.0539 0.0527 0.0233 0.1093 0.0436 0.0952 0.0570 0.0574 0.1704 0.3871 0.1875 0.3922 0.3108 0.2696 0.2987 0.4047 0.4719 0.3520 0.4692 0.6509 0.9246 1.4313 1.4658 1.5966 1.4859 0.9140 0.5093 1.7508 1.8246 0.6542 0.9537 1.0770 1.2422 1.8011 0.5478 0.7414 1.7078 0.8324 0.8564 0.7713 0.6509 0.7839 3.5518 0.8058 0.7932 0.8019 1.3594 0.9745 1.5493 0.9461 2.5254 1.0935 1.5543 1.8912 1.4751 0.9064 0.8760 0.9638 2.7027 2.8463 2.0674 3.6206 2.0608 1.3871 6.9450 1.4782 1.3801 10.4717 1.4060 2.6313 2.7451 1.2874 1.3493 1.3335 1.8454 1.9410 3.0150 1.3678 1.4067 13.8279 10.2224 9.7743 10.0533 9.9947 12.5346 5.4534 5.4584 5.4811 6.1471 6.1706 6.2016 6.2257 6.2867 6.2961 6.2592 6.2730 6.3158 6.3448 6.3852 6.4201 6.4438 6.5171 6.5157</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.3096 0.8872 0.6024 3.0345 1.1418 1.8581 0.2961 0.8557 0.0486 2.5899 0.7550 2.3659 0.3157 1.9597 0.1351 1.4190 4.6335 2.6633 1.0837 8.7293 3.7674 0.0462 0.3525 1.1203 0.3301 1.9610 3.9325 2.8798 2.4430 0.2022 21.8158 8.2179 5.0652 6.8067 128.4208 1.2916 20.6010 39.2545 13.5311 22.3582 2.3464 11.0581 1.9423 11.3189 34.2966 5.8035 6.7754 2.8386 0.1506 1.5755 1.6755 1.4883 1.5867 1.1015 3.0562 13.2842 57.1527 8.2307 121.0182 8.5779 125.7223 13.1487 144.9698 17.7765 2.0729 19.8716 101.0906 24.9766 2.1114 300.7870 50.7829 13.2874 25.5041 34.7687 38.3373 3.1986 35.2901 4.6382 18.3467 0.6866 16.5432 4.1554 17.1895 1.0927 4.6561 4.6579 28.0822 138.3689 35.6994 20.1045 60.5548 8.0736 99.3744 15.4836 16.1833 28.7463 11.0898 3.7185 62.7515 28.1614 3.2379 15.4592 0.1440 1.0837 5.9479 10.2625 12.4475 9.9138 20.1842 26.9985 21.1265</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">282.12559</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99895 0.04581 4.9E-4 -0.04581 0.99895 -0.00213 -5.9E-4 0.00211 1.0</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01756 0.01352 0.00893</array>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.36597 0.28166 0.18599</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">815140.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">18.71 45.45 56.46 79.82 101.43 124.34 167.51 214.61 224.18 242.74 252.30 281.30 331.15 345.27 348.04 353.56 434.54 457.50 481.24 511.82 552.59 578.20 590.10 620.36 629.10 648.13 659.87 735.51 834.07 882.75 905.18 937.31 969.27 995.79 1016.61 1025.59 1045.42 1112.87 1133.09 1148.41 1164.27 1189.49 1242.48 1291.05 1321.05 1322.14 1327.73 1367.63 1378.47 1398.67 1423.70 1429.52 1440.01 1451.69 1473.94 1482.74 1484.18 1490.80 1536.77 1558.91 1588.40 1660.39 1687.92 1689.35 1693.03 1707.19 1789.23 1808.96 1826.26 1834.37 1841.46 1894.24 1978.02 1978.70 1986.68 1996.34 2017.50 2054.63 2064.73 2079.09 2110.02 2110.70 2114.45 2117.71 2127.27 2128.96 2160.96 2229.41 2265.76 2289.14 2300.59 2315.18 2316.55 4300.52 4303.00 4310.09 4432.98 4441.03 4452.35 4458.54 4480.64 4485.37 4501.79 4505.20 4516.04 4522.67 4531.87 4539.77 4544.57 4559.67 4560.83</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.310471</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.330464</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.331408</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.260454</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-920.894245</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-920.874252</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-920.873308</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-920.944262</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">207.369</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">76.598</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">149.336</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.810</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">70.637</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.297</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.139</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.740</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.159</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.683</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.600</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.881</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.450</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.377</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.175</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.779</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.789</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.761</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.406</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.320</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.238</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.563</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.141</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.504</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.023</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.466</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.855</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">52.973711</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.938936</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.270119</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.042653</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.626809e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.797135</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.650982</scalar>
                     </list>
                  </module>
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                     <property dictRef="cc:force">
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                        y3="1.820165"
                        z3="-0.845235"/>
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                        y3="-0.252368"
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                        y3="2.448492"
                        z3="-0.270618"/>
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                        id="a26"
                        x3="1.133195"
                        y3="3.003653"
                        z3="1.314674"/>
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                        id="a27"
                        x3="1.538722"
                        y3="4.202211"
                        z3="0.043422"/>
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                        id="a28"
                        x3="-1.392697"
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                        z3="-2.226002"/>
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                        id="a29"
                        x3="0.091897"
                        y3="4.254137"
                        z3="-2.126299"/>
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                        id="a30"
                        x3="0.22076"
                        y3="2.475231"
                        z3="-2.324225"/>
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                        id="a31"
                        x3="-4.138246"
                        y3="-0.170628"
                        z3="0.237239"/>
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                        id="a32"
                        x3="-0.129538"
                        y3="-3.168654"
                        z3="0.303749"/>
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                        id="a33"
                        x3="-4.401862"
                        y3="-2.604196"
                        z3="0.855389"/>
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                        x3="-2.372417"
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                        id="a35"
                        x3="0.676533"
                        y3="-1.134426"
                        z3="2.127087"/>
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                        id="a36"
                        x3="3.013019"
                        y3="-0.614364"
                        z3="-1.48882"/>
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                        id="a37"
                        x3="2.782072"
                        y3="-1.354749"
                        z3="3.4692"/>
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                        id="a38"
                        x3="5.143158"
                        y3="-0.847909"
                        z3="-0.147544"/>
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                        id="a39"
                        x3="5.01631"
                        y3="-1.217605"
                        z3="2.33412"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.19079999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18O3/c1-18(2,3)21-17(20)15-12-8-7-11-14(15)16(19)13-9-5-4-6-10-13/h4-12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,21,19,20,16,15,17,18,13,11,14,10,8,12,9,4,3,2,1/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:39OO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;;s1s2s8;s8;s8;s3s10;s10;s12;s11;s13s15;s14;s14;s17;s18;s19s20;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
