<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1797"
                        y3="2.0141"
                        z3="0.7853"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7617"
                        y3="3.1627"
                        z3="-1.2475"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1733"
                        y3="-3.2612"
                        z3="-0.6629"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.0284"
                        y3="-2.3898"
                        z3="0.6035"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.3514"
                        y3="-1.1526"
                        z3="0.1349"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.2185"
                        y3="1.1064"
                        z3="-0.6682"/>
                  <atom elementType="C" id="a7" x3="0.1146" y3="2.4419" z3="0.0913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3312"
                        y3="2.9460"
                        z3="0.0983"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9436"
                        y3="0.1968"
                        z3="-0.3097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0609"
                        y3="0.7047"
                        z3="0.3932"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5975"
                        y3="0.4995"
                        z3="-0.4529"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4157"
                        y3="4.2710"
                        z3="0.8584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.9481"
                        y3="-1.1504"
                        z3="-0.7172"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1303"
                        y3="-0.1260"
                        z3="0.7511"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0219"
                        y3="-1.9422"
                        z3="-0.3629"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0801"
                        y3="-1.4456"
                        z3="0.3576"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4500"
                        y3="0.3202"
                        z3="-1.5374"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9951"
                        y3="0.1290"
                        z3="0.8277"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7139"
                        y3="-0.2359"
                        z3="-1.3393"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.2590"
                        y3="-0.4269"
                        z3="1.0258"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4447"
                        y3="-3.5399"
                        z3="-0.0418"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.1183"
                        y3="-0.6094"
                        z3="-0.0577"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.7012"
                        y3="-1.5121"
                        z3="1.4706"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0986"
                        y3="1.3284"
                        z3="-1.7387"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.4460"
                        y3="2.3278"
                        z3="1.1316"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7798"
                        y3="3.1747"
                        z3="-0.3842"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.0860"
                        y3="4.1571"
                        z3="1.8967"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.8163"
                        y3="5.0482"
                        z3="0.3729"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4510"
                        y3="4.6307"
                        z3="0.8894"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1291"
                        y3="-1.5709"
                        z3="-1.2917"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9791"
                        y3="0.2588"
                        z3="1.3066"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.1485"
                        y3="0.6063"
                        z3="-2.5411"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.3364"
                        y3="0.2529"
                        z3="1.6828"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4720"
                        y3="3.8258"
                        z3="-1.2382"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3789"
                        y3="-0.3759"
                        z3="-2.1871"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5083"
                        y3="-0.6969"
                        z3="2.0463"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.1385"
                        y3="-3.9013"
                        z3="-0.8095"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.3048"
                        y3="-4.3290"
                        z3="0.7060"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.7140"
                        y3="-1.9269"
                        z3="1.4391"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.0458"
                        y3="-2.2983"
                        z3="1.8604"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.7347"
                        y3="-0.6362"
                        z3="2.1274"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C 18 H 18 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1895999999998</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/C18H18O5/c1-18(19)9-14(11-3-5-12(20-2)6-4-11)13-7-16-17(22-10-21-16)8-15(13)23-18/h3-8,14,19H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,17,18,19,20,13,14,7,21,11,22,9,6,10,15,16,8,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41OOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s7;s6;s1s9;s6;s8;s9;s10;s3s13;s4s14s15;s11;s11;s17;s18;s3s4;s5s19s20;s5;s6;s7;s7;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/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-14897.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=000146591.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 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="41">15.9949146 15.9949146 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="41">0 0 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 10 8 34 15 21 16 21 22 23 7 9 11 24 8 25 26 12 10 13 14 17 18 27 28 29 15 30 16 31 16 19 32 20 33 22 35 22 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4354 1.372 1.4295 0.9718 1.3611 1.4422 1.3606 1.4422 1.3611 1.4268 1.5399 1.5187 1.5219 1.0998 1.5312 1.0978 1.098 1.5299 1.4144 1.4075 1.4006 1.3911 1.3911 1.0953 1.095 1.0964 1.3804 1.0852 1.3779 1.0849 1.3731 1.395 1.0864 1.3949 1.0865 1.3948 1.0865 1.3949 1.0847 1.0961 1.0961 1.0949 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 8 15 16 22 7 7 7 9 9 11 6 6 6 8 8 25 1 1 1 2 2 7 6 6 10 1 1 9 6 6 17 8 8 8 27 27 28 9 9 15 10 10 16 3 3 13 4 4 14 11 11 19 11 11 20 17 17 22 18 18 22 3 3 3 4 4 37 5 5 19 5 5 5 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">10 34 21 21 23 9 11 24 11 24 24 8 25 26 25 26 26 2 7 12 7 12 12 10 13 13 9 14 14 17 18 18 27 28 29 28 29 29 15 30 30 16 31 31 13 16 16 14 15 15 19 32 32 20 33 33 22 35 35 22 36 36 4 37 38 37 38 38 19 20 20 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">115.5717 108.3342 100.9764 100.9795 117.0731 110.5724 109.7067 107.3168 114.9043 105.5002 108.4791 110.5788 110.9096 108.9261 108.3573 110.751 107.2698 111.7765 110.2802 106.9683 109.2667 108.6522 109.8501 120.446 120.4901 119.0179 123.5835 115.2704 121.1422 119.7616 119.6953 120.5431 111.3635 111.3583 110.5074 109.2282 106.9497 107.251 118.5031 121.45 120.0458 117.8523 121.1853 120.9555 125.8595 112.3576 121.7829 125.985 112.3939 121.6184 119.7311 121.0827 119.1862 119.7251 121.3892 118.8823 119.9946 119.6752 120.3302 120.0011 116.173 123.8257 113.2909 108.6696 108.6881 108.6725 108.6936 108.7396 119.969 120.026 120.0049 107.1759 111.5514 111.5538 106.9669 106.9727 112.2665</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">10 10 10 8 8 34 34 34 21 21 15 15 15 21 21 16 16 16 23 23 22 22 22 9 9 9 11 11 11 24 24 24 7 7 11 11 24 24 7 7 9 9 24 24 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 7 7 7 6 6 13 13 6 6 10 10 1 1 9 9 6 6 18 18 6 6 17 17 9 9 30 30 10 10 31 31 3 3 13 13 11 11 32 32 11 11 33 33 17 17 35 35 18 18 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 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="110">8 8 8 10 10 8 8 8 15 15 21 21 21 16 16 21 21 21 22 22 23 23 23 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">2 7 12 9 14 1 7 12 13 16 4 37 38 14 15 3 37 38 19 20 39 40 41 8 25 26 8 25 26 8 25 26 10 13 10 13 10 13 17 18 17 18 17 18 1 2 12 1 2 12 1 2 12 27 28 29 27 28 29 27 28 29 1 14 1 14 15 30 15 30 16 31 16 31 19 32 19 32 20 33 20 33 3 16 3 16 4 15 4 15 4 14 4 14 22 35 22 35 22 36 22 36 5 20 5 20 5 19 5 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">72.0302 -49.7342 -169.1555 19.0186 -161.689 82.8091 -154.8447 -35.001 179.6332 -0.3193 0.4239 121.3129 -120.505 179.5503 0.1467 -0.3599 -121.2473 120.5658 -179.9996 -0.034 -179.953 63.2728 -63.1706 -42.1378 78.0986 -164.0639 -169.8869 -49.6505 68.187 72.4457 -167.318 -49.4805 12.523 -169.966 137.3676 -45.1213 -103.1997 74.3113 -116.9414 63.0361 117.7617 -62.2608 -0.0011 179.9764 62.2451 -60.994 179.9025 -59.5072 177.2538 58.1503 -176.9081 59.8529 -59.2506 59.6864 -178.1273 -59.0336 -179.4917 -57.3054 61.7883 -60.0119 62.1744 -178.7319 0.3453 -178.9071 -177.2021 3.5455 179.6707 0.0625 -2.7831 177.6087 178.5723 -0.4773 -2.1163 178.834 179.9884 -0.0277 0.0111 179.995 -179.9798 0.6937 -0.0025 -179.329 -179.2325 0.7157 0.3814 -179.6704 -179.3833 -0.0308 -0.3314 179.0211 0.1191 -179.3142 -179.8356 0.7311 -0.0102 179.9762 -179.9944 -0.008 -0.0071 -179.8516 179.3363 -0.5082 179.9663 0.0007 -0.0201 -179.9856 -179.9576 0.0079 -0.1256 179.84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15225 NPrTT= 78352 LenC2= 13062 LenP2D= 41413.</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= 266 RedAO= T EigKep= 2.28D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 241</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00322 0.00388 0.00540 0.00655 0.00979 0.01305 0.01338 0.01366 0.01493 0.01635 0.01989 0.02156 0.02156 0.02158 0.02161 0.02167 0.02170 0.02181 0.02184 0.02185 0.02197 0.02206 0.02207 0.02242 0.02345 0.02360 0.03543 0.03701 0.04529 0.05106 0.05520 0.05619 0.05679 0.06190 0.06375 0.07480 0.07999 0.09285 0.09732 0.10045 0.10699 0.10908 0.11687 0.11943 0.14355 0.14929 0.15922 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16015 0.16033 0.16043 0.16125 0.16257 0.18187 0.19742 0.21970 0.22615 0.23120 0.23770 0.23930 0.24050 0.24651 0.24867 0.24990 0.25011 0.27746 0.27984 0.28270 0.29119 0.30033 0.30096 0.31467 0.33749 0.33911 0.33926 0.34008 0.34105 0.34138 0.34204 0.34209 0.34221 0.34262 0.34364 0.35135 0.35213 0.35231 0.35315 0.35387 0.35583 0.36085 0.36984 0.38418 0.39754 0.41168 0.41665 0.42166 0.42315 0.43774 0.44272 0.46066 0.46770 0.46894 0.47088 0.47545 0.47974 0.48332 0.49705 0.49857 0.52926 0.53859 0.55623</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.39982171D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00158912 0.00000165 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000076 0.00000076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.81338 2.68044 2.75653 1.87361 2.69046 2.80588 2.67853 2.81513 2.65567 2.76725 2.93579 2.89705 2.88741 2.09507 2.89702 2.08885 2.08529 2.88845 2.68601 2.69603 2.68798 2.68243 2.67584 2.08379 2.08437 2.08873 2.63111 2.06550 2.63070 2.06271 2.66379 2.66011 2.07298 2.66929 2.07261 2.67664 2.06783 2.67904 2.06783 2.08650 2.08663 2.07869 2.09309 2.09305 2.04175 1.89581 1.84001 1.83920 2.04991 1.91229 1.92773 1.85662 2.00176 1.87327 1.88560 1.93806 1.92607 1.91521 1.89283 1.90438 1.88633 1.90471 1.92736 1.81973 1.85080 1.95392 2.00695 2.10190 2.10871 2.07154 2.15251 1.98933 2.14126 2.10137 2.12346 2.05757 1.93408 1.91798 1.92299 1.90418 1.88230 1.90164 2.06762 2.09885 2.11662 2.03579 2.10152 2.14587 2.23139 1.92683 2.12496 2.22557 1.93253 2.12508 2.11980 2.08255 2.08083 2.12266 2.08334 2.07700 2.09001 2.12175 2.07141 2.08416 2.08496 2.11406 1.88619 1.90452 1.90461 1.89907 1.89875 1.96899 2.01445 2.17656 2.09217 1.83470 1.94396 1.94412 1.91357 1.91379 1.91223 1.32254 -0.70536 -2.87035 0.20704 -2.94846 1.03373 3.10996 -0.97158 -3.14080 0.00144 -0.00354 2.05888 -2.06563 3.13425 -0.00348 0.00430 -2.06161 2.07013 -3.13472 0.00270 3.14079 1.06971 -1.07097 -0.88029 1.21923 -2.98710 -3.10173 -1.00222 1.07464 1.13939 -3.04428 -0.96743 0.38620 -2.80473 2.56538 -0.62555 -1.62286 1.46940 -1.83207 1.26590 2.28008 -0.90514 0.19199 -2.99323 1.06002 -1.00122 3.11295 -1.05910 -3.12034 0.99383 -3.10997 1.11197 -1.05704 1.12892 -3.04846 -0.95288 -3.09752 -0.99171 1.10388 -0.98386 1.12194 -3.06566 -0.04563 3.11105 -3.13892 0.01776 -3.10742 0.04857 -0.01433 -3.14152 -3.13692 0.00951 -0.00912 3.13731 3.09784 -0.04662 -0.00174 3.13698 -3.09927 0.06324 -0.00025 -3.12092 -3.13763 0.00325 -0.01059 3.13029 -3.13998 -0.00263 -0.00336 3.13399 0.00133 -3.13666 -3.13966 0.00554 0.00117 3.13776 -3.13755 -0.00096 0.00277 -3.13507 3.12352 -0.01432 3.13904 0.00140 0.00231 -3.13533 -3.14058 -0.00333 -0.00280 3.13444</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="231">2.81197 2.68008 2.75729 1.87374 2.69035 2.80565 2.67840 2.81496 2.65532 2.76672 2.93588 2.89681 2.88782 2.09497 2.89735 2.08881 2.08524 2.88864 2.68609 2.69594 2.68792 2.68252 2.67587 2.08375 2.08436 2.08872 2.63114 2.06554 2.63075 2.06274 2.66424 2.66010 2.07306 2.66927 2.07266 2.67675 2.06784 2.67917 2.06787 2.08665 2.08662 2.07868 2.09322 2.09320 2.04247 1.89587 1.84023 1.83938 2.05032 1.91237 1.92765 1.85693 2.00132 1.87383 1.88523 1.93818 1.92579 1.91518 1.89322 1.90415 1.88636 1.90453 1.92782 1.81996 1.85062 1.95367 2.00687 2.10199 2.10853 2.07168 2.15234 1.98954 2.14122 2.10130 2.12377 2.05733 1.93395 1.91755 1.92328 1.90429 1.88246 1.90164 2.06762 2.09897 2.11651 2.03579 2.10167 2.14571 2.23170 1.92665 2.12483 2.22570 1.93238 2.12510 2.11998 2.08257 2.08063 2.12274 2.08342 2.07684 2.09006 2.12161 2.07150 2.08433 2.08497 2.11388 1.88610 1.90471 1.90463 1.89909 1.89881 1.96877 2.01456 2.17671 2.09191 1.83496 1.94416 1.94430 1.91353 1.91375 1.91169 1.32430 -0.70356 -2.86885 0.20481 -2.95036 1.03141 3.10799 -0.97394 -3.13964 0.00346 -0.00690 2.05561 -2.06903 3.13249 -0.00573 0.00774 -2.05836 2.07359 -3.13456 0.00290 3.14060 1.06931 -1.07096 -0.87956 1.22034 -2.98615 -3.10045 -1.00055 1.07615 1.14097 -3.04231 -0.96562 0.38541 -2.80428 2.56423 -0.62546 -1.62435 1.46914 -1.83107 1.26715 2.28136 -0.90361 0.19310 -2.99186 1.05883 -1.00234 3.11234 -1.06027 -3.12145 0.99323 -3.11127 1.11075 -1.05776 1.12894 -3.04866 -0.95317 -3.09770 -0.99211 1.10339 -0.98453 1.12106 -3.06663 -0.04386 3.11246 -3.13836 0.01797 -3.10825 0.04761 -0.01394 -3.14126 -3.13769 0.00888 -0.00958 3.13699 3.09790 -0.04641 -0.00194 3.13693 -3.09943 0.06303 -0.00016 -3.12089 -3.13743 0.00251 -0.01025 3.12968 -3.14040 -0.00252 -0.00392 3.13395 0.00148 -3.13696 -3.13871 0.00603 0.00141 3.13791 -3.13747 -0.00096 0.00275 -3.13506 3.12355 -0.01426 3.13892 0.00124 0.00227 -3.13541 -3.14056 -0.00327 -0.00281 3.13448</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">0.000373 0.000043 0.007074 0.001589</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">-1.318604e-06</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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">8 10 8 34 15 21 16 21 22 23 7 9 11 24 8 25 26 12 10 13 14 17 18 27 28 29 15 30 16 31 16 19 32 20 33 22 35 22 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4888 1.4184 1.4587 0.9915 1.4237 1.4848 1.4174 1.4897 1.4053 1.4644 1.5536 1.5331 1.528 1.1087 1.533 1.1054 1.1035 1.5285 1.4214 1.4267 1.4224 1.4195 1.416 1.1027 1.103 1.1053 1.3923 1.093 1.3921 1.0915 1.4096 1.4077 1.097 1.4125 1.0968 1.4164 1.0942 1.4177 1.0942 1.1041 1.1042 1.1 1.1076 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0003|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">8 8 15 16 22 7 7 7 9 9 11 6 6 6 8 8 25 1 1 1 2 2 7 6 6 10 1 1 9 6 6 17 8 8 8 27 27 28 9 9 15 10 10 16 3 3 13 4 4 14 11 11 19 11 11 20 17 17 22 18 18 22 3 3 3 4 4 37 5 5 19 5 5 5 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">10 34 21 21 23 9 11 24 11 24 24 8 25 26 25 26 26 2 7 12 7 12 12 10 13 13 9 14 14 17 18 18 27 28 29 28 29 29 15 30 30 16 31 31 13 16 16 14 15 15 19 32 32 20 33 33 22 35 35 22 36 36 4 37 38 37 38 38 19 20 20 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">116.9839 108.622 105.425 105.3783 117.4509 109.566 110.4506 106.3767 114.6922 107.3307 108.037 111.0425 110.3556 109.7336 108.451 109.1128 108.0788 109.1318 110.4294 104.263 106.0428 111.9512 114.9898 120.4302 120.8202 118.6908 123.3299 113.9801 122.6849 120.3997 121.6652 117.8898 110.8144 109.892 110.1794 109.1012 107.8479 108.9561 118.4658 120.2553 121.2737 116.6419 120.4083 122.9491 127.8494 110.3994 121.7512 127.5155 110.7259 121.7582 121.4556 119.3212 119.2229 121.6193 119.3665 119.0035 119.7488 121.5676 118.683 119.4138 119.4592 121.1266 108.0708 109.1209 109.1263 108.8085 108.7901 112.8146 115.4195 124.7077 119.8723 105.1208 111.3806 111.3899 109.6396 109.6518 109.5627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">10 10 10 8 8 34 34 34 21 21 15 15 15 21 21 16 16 16 23 23 22 22 22 9 9 9 11 11 11 24 24 24 7 7 11 11 24 24 7 7 9 9 24 24 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 7 7 7 6 6 13 13 6 6 10 10 1 1 9 9 6 6 18 18 6 6 17 17 9 9 30 30 10 10 31 31 3 3 13 13 11 11 32 32 11 11 33 33 17 17 35 35 18 18 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 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="109">8 8 8 10 10 8 8 8 15 15 21 21 21 16 16 21 21 21 22 22 23 23 23 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">2 7 12 9 14 1 7 12 13 16 4 37 38 14 15 3 37 38 19 20 39 40 41 8 25 26 8 25 26 8 25 26 10 13 10 13 10 13 17 18 17 18 17 18 1 2 12 1 2 12 1 2 12 27 28 29 27 28 29 27 28 29 1 14 1 14 15 30 15 30 16 31 16 31 19 32 19 32 20 33 20 33 3 16 3 16 4 15 4 15 4 14 4 14 22 35 22 35 22 36 22 36 5 20 5 20 5 19 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">75.7762 -40.4144 -164.4589 11.8624 -168.9341 59.2286 178.1875 -55.6676 -179.9547 0.0826 -0.2027 117.9652 -118.3517 179.5795 -0.1992 0.2461 -118.1214 118.6099 -179.6064 0.1546 179.954 61.2897 -61.3623 -50.437 69.8565 -171.1484 -177.7162 -57.4228 61.5723 65.282 -174.4245 -55.4294 22.1278 -160.6992 146.9857 -35.8413 -92.9829 84.1902 -104.9698 72.5306 130.6389 -51.8607 11.0 -171.4996 60.7346 -57.366 178.359 -60.6818 -178.7824 56.9425 -178.1881 63.7114 -60.5637 64.6821 -174.664 -54.5958 -177.4746 -56.8207 63.2475 -56.3713 64.2826 -175.6492 -2.6146 178.25 -179.8472 1.0175 -178.0421 2.7828 -0.8208 -179.9959 -179.7321 0.5451 -0.5228 179.7544 177.493 -2.6714 -0.1 179.7356 -177.5749 3.6234 -0.0141 -178.8158 -179.773 0.1859 -0.6066 179.3523 -179.9074 -0.1509 -0.1923 179.5642 0.0762 -179.7173 -179.8892 0.3173 0.0672 179.7806 -179.7685 -0.0552 0.1587 -179.6261 178.9646 -0.8202 179.8538 0.0804 0.1322 -179.6412 -179.9418 -0.1908 -0.1607</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.1797"
                                 y3="2.0141"
                                 z3="0.7853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7617"
                                 y3="3.1627"
                                 z3="-1.2475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.1733"
                                 y3="-3.2612"
                                 z3="-0.6629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.0284"
                                 y3="-2.3898"
                                 z3="0.6035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.3514"
                                 y3="-1.1526"
                                 z3="0.1349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.2185"
                                 y3="1.1064"
                                 z3="-0.6682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1146" y3="2.4419" z3="0.0913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3312"
                                 y3="2.9460"
                                 z3="0.0983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9436"
                                 y3="0.1968"
                                 z3="-0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0609"
                                 y3="0.7047"
                                 z3="0.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5975"
                                 y3="0.4995"
                                 z3="-0.4529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4157"
                                 y3="4.2710"
                                 z3="0.8584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.9481"
                                 y3="-1.1504"
                                 z3="-0.7172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1303"
                                 y3="-0.1260"
                                 z3="0.7511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0219"
                                 y3="-1.9422"
                                 z3="-0.3629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0801"
                                 y3="-1.4456"
                                 z3="0.3576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.4500"
                                 y3="0.3202"
                                 z3="-1.5374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.9951"
                                 y3="0.1290"
                                 z3="0.8277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.7139"
                                 y3="-0.2359"
                                 z3="-1.3393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.2590"
                                 y3="-0.4269"
                                 z3="1.0258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.4447"
                                 y3="-3.5399"
                                 z3="-0.0418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.1183"
                                 y3="-0.6094"
                                 z3="-0.0577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.7012"
                                 y3="-1.5121"
                                 z3="1.4706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0986"
                                 y3="1.3284"
                                 z3="-1.7387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.4460"
                                 y3="2.3278"
                                 z3="1.1316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.7798"
                                 y3="3.1747"
                                 z3="-0.3842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.0860"
                                 y3="4.1571"
                                 z3="1.8967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.8163"
                                 y3="5.0482"
                                 z3="0.3729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4510"
                                 y3="4.6307"
                                 z3="0.8894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1291"
                                 y3="-1.5709"
                                 z3="-1.2917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.9791"
                                 y3="0.2588"
                                 z3="1.3066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.1485"
                                 y3="0.6063"
                                 z3="-2.5411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.3364"
                                 y3="0.2529"
                                 z3="1.6828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.4720"
                                 y3="3.8258"
                                 z3="-1.2382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3789"
                                 y3="-0.3759"
                                 z3="-2.1871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.5083"
                                 y3="-0.6969"
                                 z3="2.0463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.1385"
                                 y3="-3.9013"
                                 z3="-0.8095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.3048"
                                 y3="-4.3290"
                                 z3="0.7060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.7140"
                                 y3="-1.9269"
                                 z3="1.4391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.0458"
                                 y3="-2.2983"
                                 z3="1.8604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.7347"
                                 y3="-0.6362"
                                 z3="2.1274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 18 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1895999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18O5/c1-18(19)9-14(11-3-5-12(20-2)6-4-11)13-7-16-17(22-10-21-16)8-15(13)23-18/h3-8,14,19H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,17,18,19,20,13,14,7,21,11,22,9,6,10,15,16,8,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41OOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s7;s6;s1s9;s6;s8;s9;s10;s3s13;s4s14s15;s11;s11;s17;s18;s3s4;s5s19s20;s5;s6;s7;s7;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.371978 0.000000 5.470477 6.463564 0.000000 4.779653 6.276495 2.409254 0.000000 8.195638 8.433803 7.855176 9.472639 0.000000 2.947532 2.912928 4.979625 5.645954 5.665220 0.000000 2.434843 2.415044 6.191014 6.385305 6.351882 1.539869 0.000000 1.435395 1.429499 6.310142 6.000073 7.839452 2.524524 1.531177 0.000000 2.455514 3.216414 3.687096 4.128005 6.453338 1.518674 2.514172 2.806207 0.000000 1.372000 2.970384 4.105648 3.673039 7.645814 2.546291 2.800323 2.375469 1.414351 0.000000 4.253750 4.359845 5.329718 6.412081 4.143273 1.521947 2.503610 3.855706 2.563069 3.760569 0.000000 2.383828 2.404758 7.721551 7.159430 8.702444 3.875024 2.505168 1.529875 4.264556 3.653928 5.002309 0.000000 3.713274 4.421085 2.441217 3.573319 6.356869 2.540965 3.832443 4.194317 1.407489 2.431606 3.045013 5.665046 0.000000 2.341973 4.084485 3.569975 2.439910 8.565795 3.840271 4.190325 3.619405 2.451765 1.400632 4.918634 4.720697 2.822640 0.000000 4.122569 5.187507 1.361133 2.271633 7.432148 3.795598 4.898088 4.958253 2.396014 2.753051 4.366927 6.361046 1.380407 2.401693 0.000000 3.600440 5.054795 2.271588 1.360608 8.439528 4.294849 5.038817 4.734135 2.776220 2.379879 5.130328 5.974993 2.405777 1.377936 1.373142 0.000000 5.449620 5.089427 5.913212 7.341473 3.658394 2.520558 3.550826 4.885470 3.610955 4.921715 1.391059 6.024310 3.792424 6.047816 5.147406 6.106642 0.000000 4.580868 5.255791 5.575922 6.532777 3.658855 2.519789 3.070517 4.419478 3.151862 4.119631 1.391148 5.365693 3.561742 5.132311 4.673723 5.334605 2.416028 0.000000 6.656647 6.445239 6.653501 8.267827 2.386422 3.803941 4.708735 6.135488 4.789531 6.102016 2.409495 7.173202 4.791405 7.157159 6.063350 7.106425 1.394967 2.789859 0.000000 5.966220 6.577275 6.355694 7.558936 2.387149 3.803326 4.357815 5.771191 4.453584 5.475586 2.409430 6.629563 4.610986 6.402277 5.666792 6.455109 2.789737 1.394888 2.416012 0.000000 5.755974 7.015059 1.442185 1.442168 9.116019 5.949749 6.961915 6.823006 4.504464 4.485617 6.473758 8.120182 3.521205 3.518842 2.163356 2.162995 7.203102 6.618782 7.990336 7.467940 0.000000 6.874460 7.086520 6.854381 8.365150 1.361138 4.304082 5.036094 6.508629 5.131890 6.333457 2.782135 7.435234 5.137707 7.309585 6.290593 7.258696 2.415966 2.416019 1.394826 1.394875 8.110922 0.000000 8.660965 9.216111 8.343795 9.807514 1.426778 6.441351 6.981883 8.438751 7.088242 8.144028 4.958502 9.190718 7.009314 8.968520 7.949401 8.851803 4.793296 4.103865 3.670638 2.709215 9.489300 2.378264 0.000000 3.468632 2.658317 5.232906 6.028519 6.103904 1.099832 2.142204 2.834700 2.099700 3.097973 2.141742 4.206772 2.878106 4.328993 4.133542 4.711017 2.566334 3.409059 3.959413 4.551007 6.255780 4.768524 7.053876 0.000000 2.666952 3.351285 6.427899 6.523411 6.096683 2.186974 1.097756 2.146700 2.923952 3.076400 2.679417 2.704920 4.178451 4.353830 5.153345 5.222165 3.894873 2.706804 4.832916 3.938596 7.137529 4.850502 6.517429 3.059103 0.000000 3.387235 2.684148 7.086556 7.420108 6.316211 2.161846 1.097992 2.177483 3.441445 3.843804 2.798222 2.750663 4.669370 5.241413 5.833750 6.065993 3.502515 3.495990 4.599277 4.594133 7.940371 5.056837 7.044612 2.389043 1.768138 0.000000 2.650253 3.366214 7.922433 7.293283 8.528597 4.193710 2.764565 2.182001 4.535687 3.889731 5.108799 1.095327 5.917858 4.882265 6.571390 6.142924 6.246450 5.182811 7.266993 6.375778 8.280402 7.322837 8.853670 4.756149 2.505742 3.106256 0.000000 3.351820 2.659810 8.482951 8.105221 8.749119 4.206244 2.781847 2.181690 4.900840 4.518344 5.215271 1.095002 6.295104 5.680667 7.131659 6.877097 6.055737 5.684131 7.167709 6.856462 8.990880 7.519583 9.312373 4.374107 3.093478 2.575022 1.785711 0.000000 2.632686 2.682629 8.047909 7.201205 9.741318 4.687541 3.465561 2.172097 4.834208 3.976414 5.937923 1.096445 6.185547 4.806950 6.704879 6.131884 6.963445 6.327473 8.164367 7.629025 8.283313 8.456438 10.223999 4.930776 3.708722 3.765642 1.761299 1.764461 0.000000 4.622890 5.007425 2.726033 4.412133 5.678560 2.770833 4.251428 4.876426 2.180022 3.427695 2.823347 6.356577 1.085187 3.907425 2.140847 3.382941 3.207551 3.448730 4.068555 4.261310 4.053691 4.526328 6.451834 2.942379 4.626336 4.916338 6.625069 6.859710 6.971962 0.000000 2.567230 4.457906 4.419304 2.740778 9.509109 4.715730 4.795963 3.961364 3.439554 2.170856 5.852542 4.782222 3.907502 1.084948 3.385596 2.147971 7.030322 5.994769 8.150323 7.275928 4.066188 8.257298 9.842316 5.200532 4.888036 5.831673 4.890295 5.814934 4.650017 4.992140 0.000000 5.637389 4.847499 6.096158 7.551107 4.529158 2.735462 3.799435 4.954689 3.835090 5.132139 2.162310 6.139230 4.000192 6.264230 5.350854 6.320681 1.086356 3.405901 2.145717 3.876014 7.397389 3.394895 5.762207 2.316757 4.398954 3.622463 6.539437 6.083742 7.008532 3.389493 7.243827 0.000000 4.033645 5.162540 5.492650 6.076992 4.526770 2.739592 2.969409 4.108469 3.028466 3.661808 2.165687 4.939516 3.598360 4.578541 4.503502 4.913912 3.407979 1.086477 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7.382994 8.076818 5.013661 7.584305 4.958994 2.398208 8.185765 4.333897 0.000000 6.432126 7.465997 2.072011 2.072034 9.924991 6.639313 7.690025 7.455907 5.220307 5.194049 7.238501 8.773940 4.213623 4.207711 2.918479 2.917670 7.858704 7.519627 8.681937 8.376323 1.096053 8.920569 10.379154 6.794571 7.974158 8.627881 9.032114 9.619180 8.861656 4.662464 4.670088 7.927374 7.310504 7.916381 9.320533 8.769112 0.000000 6.442597 7.894485 2.072288 2.072342 9.238261 6.621604 7.610206 7.562408 5.204784 5.194542 6.977822 8.806357 4.205120 4.206863 2.912936 2.913051 7.730823 6.926580 8.378477 7.642783 1.096109 8.337930 9.467184 7.040303 7.652622 8.612665 8.851821 9.707495 9.002157 4.656500 4.675822 8.039859 6.594595 8.424621 9.112424 7.836255 1.781775 0.000000 9.749709 10.244966 9.229456 10.784788 2.038911 7.472158 8.028391 9.500955 8.136783 9.220526 5.970398 10.239297 7.997522 10.031292 8.919831 9.865378 5.664866 5.183488 4.424883 3.789174 10.392017 3.273206 1.094904 8.028631 7.581877 8.035264 9.902750 10.319604 11.282797 7.376451 10.915000 6.565279 5.807710 11.164412 4.583407 3.486847 11.257496 10.328789 0.000000 8.482953 9.264104 7.707764 9.161292 2.093650 6.425623 7.065122 8.442382 6.841620 7.853399 5.006977 9.268802 6.624842 8.532177 7.417699 8.307572 5.013957 4.032992 4.033055 2.718704 8.789114 2.718777 1.095264 7.112050 6.564306 7.293196 8.903509 9.515668 10.254555 6.102822 9.396503 6.016997 4.505531 10.179550 4.530191 2.227767 9.697904 8.671153 1.760205 0.000000 8.453582 9.056357 8.787085 10.035712 2.093715 6.424990 6.723535 8.177796 7.157726 8.097953 5.006415 8.764656 7.281206 8.985696 8.250580 9.027071 5.013453 4.032290 4.032602 2.717797 9.869057 2.718111 1.095312 7.111400 6.143880 6.736626 8.339718 8.849083 9.812164 6.851865 9.789415 6.016604 4.509236 9.929080 4.529996 2.228703 10.805847 9.867609 1.760310 1.818914 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3225109 0.1728875 0.1250279</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.01030 -10.00463 -9.95716 -9.95442 -9.95104 -9.94877 -9.94619 -9.90457 -9.90217 -9.89867 -9.89751 -9.89655 -9.89647 -9.89580 -9.89570 -9.89542 -9.89441 -9.89440 -1.06274 -1.00553 -0.98974 -0.97461 -0.94128 -0.79264 -0.78322 -0.74374 -0.71419 -0.68989 -0.68124 -0.67878 -0.66341 -0.63516 -0.61661 -0.58861 -0.57708 -0.56815 -0.55615 -0.53298 -0.51904 -0.51003 -0.48794 -0.47400 -0.46851 -0.45136 -0.44250 -0.42546 -0.42410 -0.41323 -0.41057 -0.40632 -0.40108 -0.39166 -0.38975 -0.38222 -0.38011 -0.36676 -0.36015 -0.35541 -0.34766 -0.34324 -0.33720 -0.33234 -0.32730 -0.32393 -0.32247 -0.31571 -0.31085 -0.30268 -0.29230 -0.27387 -0.27195 -0.25997 -0.24732 -0.23418 -0.22703 -0.20300 -0.18693 -0.16180</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.03485 -0.02644 -0.01636 -0.00052 0.04279 0.05606 0.06413 0.06895 0.08831 0.09268 0.09564 0.09807 0.09891 0.10743 0.11230 0.11819 0.12386 0.12969 0.14040 0.14785 0.15102 0.15804 0.15854 0.16213 0.16600 0.17492 0.17975 0.18043 0.18324 0.18657 0.19670 0.19891 0.20359 0.20991 0.21549 0.21635 0.22681 0.23062 0.23471 0.24179 0.24604 0.24977 0.25435 0.26937 0.27427 0.27984 0.28615 0.29372 0.29687 0.30111 0.30531 0.30928 0.31364 0.31679 0.32396 0.33329 0.33590 0.34955 0.35603 0.35849 0.36319 0.37544 0.37979 0.38273 0.38779 0.39295 0.40046 0.40238 0.41023 0.41542 0.42241 0.42516 0.42993 0.43740 0.44569 0.44587 0.44894 0.45783 0.46459 0.47009 0.48141 0.49061 0.50509 0.51146 0.51925 0.53403 0.53746 0.55865 0.56188 0.58557 0.59310 0.60942 0.61927 0.63456 0.65082 0.65418 0.65929 0.66644 0.67312 0.69105 0.71791 0.72630 0.75296 0.76386 0.77338 0.78242 0.78846 0.79307 0.80064 0.81421 0.81588 0.83188 0.83634 0.85069 0.87100 0.87955 0.88976 0.90096 0.91540 0.92423 0.95364 0.96321 0.97081 0.97975 0.99236 1.00824 1.01682 1.02809 1.04193 1.05708 1.06567 1.07015 1.07448 1.07713 1.08025 1.09114 1.09621 1.11737 1.13416 1.14419 1.16147 1.17346 1.18208 1.21358 1.22506 1.23516 1.26154 1.29067 1.31933 1.33341 1.37693 1.40161 1.44928 1.50128 1.56744 1.72227 1.80035 1.80858 1.82076 1.89648 22.29029 22.37751 22.47757 22.50228 22.52366 22.55623 22.56677 22.58869 22.59913 22.62633 22.64070 22.67615 22.69440 22.73213 22.74565 22.75752 22.81708 22.82628 41.54016 41.55222 41.56528 41.57537 41.61477</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="266">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3758</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.4067 -116.8912 -129.0825</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4443 11.1591 -3.0192</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.2800 8.2356 -3.9557 -3.4443 11.1591 -3.0192</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.0130 17.9886 -9.1050 -63.8834 -30.8312 37.1890 29.8877 -10.9782 7.8785 -16.6396</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6746.3665 -3090.4571 -714.6797 -110.6572 368.6994 45.5355 -63.8076 -35.2214 -4.2528 -1496.6609 -1147.4211 -719.4406 -87.9797 53.2784 -11.6780</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="-2.342517"
                                 y3="2.148329"
                                 z3="0.554718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.522061"
                                 y3="3.254188"
                                 z3="-1.412936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.176482"
                                 y3="-3.367423"
                                 z3="-0.350449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.175079"
                                 y3="-2.395392"
                                 z3="0.575231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.513612"
                                 y3="-1.044337"
                                 z3="0.053634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.203032"
                                 y3="1.135175"
                                 z3="-0.619793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.088307"
                                 y3="2.468493"
                                 z3="0.169271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.310302"
                                 y3="3.078145"
                                 z3="0.019528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.973302"
                                 y3="0.221294"
                                 z3="-0.257423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.17202"
                                 y3="0.76807"
                                 z3="0.275884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.582668"
                                 y3="0.511025"
                                 z3="-0.415647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.535077"
                                 y3="4.376506"
                                 z3="0.794162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.910881"
                                 y3="-1.182675"
                                 z3="-0.503153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.305249"
                                 y3="-0.030373"
                                 z3="0.594563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.023095"
                                 y3="-1.960752"
                                 z3="-0.193097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.195842"
                                 y3="-1.396111"
                                 z3="0.348075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
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                                 y3="0.567474"
                                 z3="-1.447009">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.951901"
                                 y3="-0.091127"
                                 z3="0.811596">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.851046"
                                 y3="0.046072"
                                 z3="-1.264269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.244404"
                                 y3="-0.6229"
                                 z3="1.016259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.547597"
                                 y3="-3.671533"
                                 z3="0.131443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.200101"
                                 y3="-0.55151"
                                 z3="-0.028434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.91912"
                                 y3="-1.679416"
                                 z3="1.309263">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.099872"
                                 y3="1.39674"
                                 z3="-1.692209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.282028"
                                 y3="2.297162"
                                 z3="1.243963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.837724"
                                 y3="3.187647"
                                 z3="-0.203382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.326657"
                                 y3="4.233498"
                                 z3="1.867496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.87478"
                                 y3="5.167493"
                                 z3="0.400518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.586186"
                                 y3="4.703303"
                                 z3="0.693774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.001692"
                                 y3="-1.630185"
                                 z3="-0.912774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.206066"
                                 y3="0.428277"
                                 z3="1.006424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.294064"
                                 y3="1.024964"
                                 z3="-2.408919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.212488"
                                 y3="-0.165291"
                                 z3="1.618246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.431997"
                                 y3="3.621132"
                                 z3="-1.555724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.601928"
                                 y3="0.085436"
                                 z3="-2.059258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.489911"
                                 y3="-1.08597"
                                 z3="1.976816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.139737"
                                 y3="-4.08839"
                                 z3="-0.702042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.483869"
                                 y3="-4.355909"
                                 z3="0.995627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.964023"
                                 y3="-1.98502"
                                 z3="1.15188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.29966"
                                 y3="-2.570835"
                                 z3="1.529372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.862361"
                                 y3="-0.969673"
                                 z3="2.157677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 18 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1895999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18O5/c1-18(19)9-14(11-3-5-12(20-2)6-4-11)13-7-16-17(22-10-21-16)8-15(13)23-18/h3-8,14,19H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,17,18,19,20,13,14,7,21,11,22,9,6,10,15,16,8,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41OOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s7;s6;s1s9;s6;s8;s9;s10;s3s13;s4s14s15;s11;s11;s17;s18;s3s4;s5s19s20;s5;s6;s7;s7;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.401610 0.000000 5.591996 6.738166 0.000000 4.899398 6.550501 2.407513 0.000000 8.494878 8.374296 8.043479 9.796333 0.000000 2.980902 2.845213 5.099807 5.749856 5.779795 0.000000 2.481930 2.390393 6.281504 6.480635 6.464308 1.553551 0.000000 1.488775 1.458693 6.514023 6.202851 7.972567 2.544414 1.533038 0.000000 2.499557 3.291624 3.786184 4.218025 6.616542 1.533054 2.521702 2.889960 0.000000 1.418425 3.074954 4.182657 3.756241 7.899567 2.564738 2.830527 2.478855 1.421375 0.000000 4.362275 4.261322 5.401650 6.525392 4.253434 1.527951 2.531190 3.892140 2.577200 3.826483 0.000000 2.382030 2.476096 7.854297 7.271599 8.922888 3.940370 2.581933 1.528504 4.322871 3.700692 5.111351 0.000000 3.776805 4.570229 2.529465 3.645351 6.450059 2.574264 3.844679 4.311301 1.426677 2.450057 3.015636 5.742572 0.000000 2.382264 4.242423 3.647337 2.519979 8.893427 3.891170 4.235732 3.738096 2.495435 1.422419 5.020494 4.753308 2.875026 0.000000 4.188771 5.379092 1.423732 2.326000 7.596226 3.836988 4.920115 5.093502 2.422298 2.772831 4.377297 6.432238 1.392321 2.447589 0.000000 3.651564 5.246711 2.326608 1.417416 8.721527 4.347013 5.074718 4.866433 2.814660 2.395225 5.201403 6.023308 2.447691 1.392109 1.409618 0.000000 5.523112 4.883944 6.251834 7.627580 3.687187 2.558243 3.509615 4.837880 3.740762 5.036463 1.419480 6.022560 3.996934 6.235673 5.379165 6.337629 0.000000 4.850069 5.311128 5.397037 6.550220 3.764160 2.571232 3.230668 4.616668 3.130051 4.246402 1.415996 5.667368 3.334001 5.261978 4.506162 5.330769 2.429073 0.000000 6.788845 6.259743 6.986996 8.588550 2.385370 3.861282 4.699081 6.122182 4.931407 6.258649 2.466147 7.211111 4.976451 7.394164 6.299229 7.371443 1.407668 2.816877 0.000000 6.253512 6.606965 6.227865 7.641005 2.500712 3.875234 4.498338 5.952861 4.485975 5.640976 2.469313 6.920030 4.459636 6.589906 5.567669 6.520820 2.821014 1.412528 2.452825 0.000000 5.958369 7.379262 1.484809 1.489704 9.434708 6.142965 7.135905 7.111691 4.683194 4.650070 6.641740 8.322281 3.680950 3.678485 2.314347 2.312619 7.597282 6.597453 8.396935 7.497222 0.000000 7.101763 7.010229 6.978099 8.596973 1.405320 4.378489 5.105522 6.598578 5.235815 6.514432 2.851293 7.606199 5.171640 7.549171 6.382887 7.453528 2.442631 2.443769 1.416415 1.417687 8.353857 0.000000 9.136498 9.333915 8.434618 10.146146 1.464365 6.657089 7.245903 8.749991 7.319336 8.516138 5.155401 9.617929 7.083821 9.397825 8.087955 9.169879 4.894269 4.302227 3.725226 2.890706 9.745487 2.452882 0.000000 3.402768 2.481687 5.447877 6.147907 6.189944 1.108663 2.147998 2.783120 2.142892 3.070849 2.147739 4.211188 3.014773 4.342906 4.245830 4.777500 2.604231 3.451492 4.009830 4.615498 6.505161 4.834842 7.234308 0.000000 2.717618 3.351081 6.377613 6.506387 6.320757 2.197735 1.105371 2.155155 2.852936 3.049205 2.763377 2.797832 4.072433 4.325240 5.050601 5.151550 3.925000 2.946072 4.908821 4.165847 7.178374 5.008515 6.898857 3.076532 0.000000 3.430573 2.652552 7.216371 7.543525 6.311868 2.188349 1.103486 2.162336 3.475915 3.891351 2.786450 2.835254 4.716693 5.306279 5.889856 6.130628 3.371281 3.608591 4.480522 4.669036 8.148098 5.031648 7.197011 2.443027 1.787895 0.000000 2.665200 3.429062 7.963385 7.329778 8.828075 4.257483 2.828663 2.179471 4.553891 3.906028 5.247258 1.102695 5.926869 4.869885 6.565044 6.123316 6.285165 5.528675 7.358743 6.723377 8.392614 7.552212 9.368855 4.770082 2.593465 3.172836 0.000000 3.360563 2.714465 8.666209 8.253468 8.917326 4.296777 2.874998 2.167996 4.990739 4.588386 5.328026 1.103000 6.414246 5.741310 7.244507 6.962110 6.028771 5.984328 7.164767 7.132703 9.238221 7.658029 9.688294 4.421315 3.207554 2.686476 1.796820 0.000000 2.570332 2.769571 8.148306 7.275308 9.952481 4.715584 3.524542 2.173391 4.857425 3.978973 6.015426 1.105308 6.235705 4.789007 6.746350 6.139547 6.937836 6.602626 8.183012 7.903684 8.448574 8.613265 10.651674 4.882744 3.784029 3.850359 1.784588 1.797327 0.000000 4.680829 5.139920 2.839704 4.496317 5.629897 2.788363 4.240057 4.974939 2.191229 3.445992 2.709633 6.430026 1.093014 3.967991 2.171009 3.441966 3.414472 3.026330 4.216275 3.908059 4.222669 4.427263 6.324229 3.127317 4.489551 4.941595 6.623308 6.978212 7.026641 0.000000 2.575933 4.587261 4.513055 2.856571 9.876667 4.752309 4.827519 4.047371 3.477200 2.187805 5.961424 4.771556 3.966388 1.091541 3.451329 2.186863 7.195053 6.182903 8.379689 7.524265 4.243538 8.526110 10.346664 5.173166 4.867458 5.875166 4.848933 5.824496 4.582315 5.059383 0.000000 5.616313 4.530368 6.596677 7.902772 4.551007 2.754185 3.687304 4.806700 3.993808 5.217287 2.177924 6.012893 4.333277 6.441037 5.697564 6.603158 1.096975 3.425559 2.166251 3.917965 7.914261 3.432922 5.854876 2.338027 4.360083 3.415043 6.456937 5.924108 6.853738 3.815595 7.366974 0.000000 4.372869 5.325284 5.061080 5.923437 4.660515 2.778315 3.209381 4.409109 2.906072 3.758722 2.175122 5.371791 3.169242 4.634228 4.119908 4.749908 3.426173 1.096775 3.913510 2.168058 6.096123 3.433155 4.953830 3.825829 2.658856 3.834184 5.085148 5.854753 6.244020 3.166419 5.485196 4.336424 0.000000 2.575096 0.991474 7.096328 6.616484 9.353573 3.741567 3.264370 2.008594 3.920749 3.400344 5.204812 2.626218 5.147645 4.326637 5.760328 5.420390 5.849795 6.213181 7.234820 7.539789 7.567962 7.982999 10.297820 3.372967 4.117897 3.564802 3.649000 2.939905 2.501022 5.822035 4.461641 5.459275 6.139491 0.000000 7.701539 6.925457 7.796737 9.493729 2.563566 4.745977 5.569388 6.944935 5.860738 7.197587 3.463888 8.013621 5.866910 8.341440 7.180555 8.294302 2.188985 3.910962 1.094249 3.435611 9.237356 2.165967 4.024504 4.703482 5.870650 5.218929 8.232493 7.865883 8.976239 5.044908 9.332562 2.516189 5.007515 7.888649 0.000000 6.819110 7.446291 6.536758 7.901335 2.792083 4.741248 5.241406 6.649276 5.159557 6.195813 3.451354 7.515838 5.052382 7.014207 5.988907 6.888271 3.915101 2.170928 3.452039 1.094247 7.721208 2.193409 2.588215 5.578347 4.719446 5.481894 7.176909 7.787235 8.490044 4.564777 7.903333 5.012062 2.482515 8.348930 4.347260 0.000000 6.611059 7.827582 2.120797 2.121065 10.150096 6.793529 7.850366 7.738577 5.366318 5.330427 7.347282 8.982056 4.348361 4.341089 3.044017 3.040073 8.189593 7.441590 9.014570 8.335929 1.104127 9.083840 10.537034 7.002954 8.007135 8.829750 9.152582 9.876585 9.036353 4.817737 4.829445 8.393665 7.029989 7.942409 9.781592 8.625678 0.000000 6.618323 8.219698 2.120916 2.120880 9.633718 6.808438 7.746984 7.806556 5.368787 5.337990 7.165789 8.949495 4.351554 4.347760 3.046917 3.043466 8.166410 6.911572 8.847912 7.694507 1.104195 8.635134 9.781522 7.291134 7.648987 8.776049 8.898968 9.892254 9.108582 4.816339 4.838401 8.598212 6.324927 8.440913 9.717921 7.764589 1.839514 0.000000 10.200630 10.297631 9.365728 11.161565 2.048102 7.654113 8.250744 9.766387 8.357935 9.581971 6.135664 10.622226 8.086842 10.468486 9.087235 10.208613 5.718143 5.368799 4.433254 3.963500 10.694848 3.329769 1.099994 8.163438 7.936915 8.131713 10.388333 10.638130 11.668335 7.273918 11.428738 6.599077 6.050543 11.271435 4.491959 3.682155 11.452278 10.714662 0.000000 9.034562 9.440547 7.749902 9.524276 2.133957 6.658005 7.375832 8.825089 7.094974 8.279222 5.205477 9.773418 6.680491 9.020658 7.547307 8.657309 5.121880 4.227487 4.092813 2.877814 9.024394 2.777312 1.107613 7.290955 6.996819 7.488085 9.503754 9.963921 10.760942 5.912125 9.981331 6.121561 4.743365 10.374814 4.518946 2.383321 9.817555 8.978962 1.804379 0.000000 8.922523 9.226048 8.755735 10.260946 2.134057 6.646256 7.008169 8.509031 7.346931 8.432803 5.208669 9.228374 7.280260 9.347228 8.287870 9.247029 5.127025 4.227940 4.097175 2.876940 9.997648 2.777958 1.107593 7.323101 6.530482 6.935768 8.879142 9.281243 10.281226 6.652147 10.229998 6.129039 4.749667 10.181414 4.525980 2.382174 10.860310 10.008445 1.804500 1.809729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3128627 0.1660431 0.1181264</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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15225 NPrTT= 78352 LenC2= 12944 LenP2D= 40867.</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= 266 RedAO= T EigKep= 2.80D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 257 257 257 257 258 MxSgAt= 41 MxSgA2= 41.</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">-1071.05754281340</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.15951987039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101977056995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.36577634296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206256472571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.37924812443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013471781473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41153297274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032284848303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41364388401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002110911271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41371309865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069214639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41372691088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013812231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41367321261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053698267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41367332530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41367375808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41367394471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41367396940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41367397002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41367397013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41367397016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1071.41367397</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.068125558219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.342030605803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.283214737267e+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=640284356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   939524096 MDV=   308756689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756689 LenY=   308685492</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=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.88558973e-01 4.93463987e-01 7.39554282e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 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">-0.013121892 0.017750346 0.014657564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009711560 -0.014315856 -0.017331961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184751 -0.025443551 -0.007716664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019006533 -0.012667882 0.006764133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028178730 -0.008288348 -0.021203704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001098486 0.002902434 -0.002413110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002524323 -0.004478791 -0.007779546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025106858 0.032619420 0.010969622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004015226 0.005505018 0.002008002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003788177 -0.023161711 -0.005585690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032055587 0.009467418 -0.005233290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005766981 -0.001317174 0.006583242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004470807 0.000880872 -0.001121591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009833480 0.003938448 0.005640614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037814339 0.031508141 -0.012180752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002887452 0.046376285 0.012982776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008721386 -0.002819780 -0.004581795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005011881 -0.002844840 0.005086196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008499806 -0.000533749 -0.016068043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015964710 0.004235501 0.016152122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030839244 -0.066173167 -0.002281743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008682519 0.002154539 0.009497616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016128584 -0.008077901 0.008061654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001641474 0.003302837 -0.005827011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000498237 -0.001310561 0.004423859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109179 0.003799166 -0.001418740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002115407 -0.000340956 0.004298054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005204645 0.000958698 -0.003170332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008001106 0.001034059 0.001013377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005942867 -0.000944084 -0.001740901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003316142 0.003704843 0.002215466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003196696 0.002044406 -0.005121647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005647734 0.000859272 0.003364557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014527836 0.008734134 -0.002710489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005788174 -0.002031095 -0.002322699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005784454 -0.003009488 0.003231064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004601331 -0.000909978 -0.005704634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907255 -0.004202057 0.005954540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004794934 -0.001301137 -0.004329045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006890194 -0.002415697 0.005868432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003844029 0.004811965 0.007070497</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066173167</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012984468</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">-1071.44712061543</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44731457272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193957283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44730846050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006112212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44731717614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008715634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44747864127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161465127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44747863587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44747912929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000493421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44747934749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44747937751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44747937817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44747937825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44747937827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1071.44747938</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">1.066398865661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.270774877923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.248796368301e+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=640284356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   939524096 MDV=   308756689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756689 LenY=   308685492</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=  35511 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="266">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">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 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 V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.805717 -18.802620 -18.790379 -18.785152 -18.772048 -10.014814 -10.012657 -9.964938 -9.961992 -9.959376 -9.958854 -9.950150 -9.913662 -9.911949 -9.907186 -9.906708 -9.906249 -9.905554 -9.903973 -9.903552 -9.903238 -9.900568 -9.896919 -1.020755 -0.982393 -0.965476 -0.937802 -0.924161 -0.787307 -0.775958 -0.740160 -0.709670 -0.683306 -0.678860 -0.675853 -0.659145 -0.631450 -0.612264 -0.581305 -0.567927 -0.559915 -0.551745 -0.524763 -0.513915 -0.500208 -0.478100 -0.464873 -0.455359 -0.449500 -0.434354 -0.422228 -0.414206 -0.411507 -0.410190 -0.402657 -0.397589 -0.394192 -0.388747 -0.378616 -0.374939 -0.365310 -0.363066 -0.352721 -0.348114 -0.338484 -0.333821 -0.325133 -0.320834 -0.313999 -0.312903 -0.311012 -0.308779 -0.301208 -0.292800 -0.277646 -0.271938 -0.264754 -0.248416 -0.234679 -0.225893 -0.206607 -0.188099 -0.167650 -0.040319 -0.031233 -0.024359 -0.013062 0.030107 0.041598 0.045022 0.056012 0.065568 0.081310 0.089644 0.090699 0.093532 0.100634 0.103087 0.106772 0.116995 0.120530 0.131211 0.138008 0.145508 0.146229 0.149861 0.155456 0.164394 0.165615 0.168653 0.174758 0.175548 0.182118 0.188269 0.189456 0.190625 0.196041 0.200285 0.204258 0.207626 0.223863 0.231511 0.233804 0.239020 0.241801 0.247243 0.253035 0.256968 0.273478 0.278740 0.284939 0.289051 0.292677 0.295778 0.299525 0.304162 0.311975 0.316475 0.322345 0.328877 0.337525 0.342472 0.352668 0.360180 0.362719 0.370182 0.371404 0.380237 0.383488 0.391925 0.393981 0.400778 0.404389 0.407426 0.419977 0.421786 0.429359 0.430713 0.438042 0.438963 0.445948 0.451991 0.459202 0.469235 0.479657 0.491672 0.499741 0.514126 0.523430 0.532934 0.540505 0.560317 0.575362 0.582215 0.597934 0.605636 0.613179 0.626033 0.635496 0.641289 0.657431 0.662201 0.690605 0.709774 0.729747 0.747476 0.759859 0.764848 0.772625 0.783478 0.790015 0.793724 0.803292 0.818716 0.823068 0.836266 0.850332 0.858287 0.869561 0.874889 0.897323 0.911659 0.924691 0.940006 0.948627 0.964853 0.971458 0.986083 0.999127 1.009385 1.024776 1.039891 1.046865 1.050098 1.056182 1.072466 1.077198 1.081188 1.084015 1.091452 1.105243 1.121584 1.150086 1.153584 1.158655 1.172287 1.198723 1.203014 1.234268 1.253181 1.292735 1.308272 1.355238 1.361142 1.406237 1.428125 1.497405 1.562347 1.695538 1.759752 1.781040 1.795113 1.880758 22.279335 22.374392 22.459223 22.483969 22.512752 22.540822 22.554204 22.581042 22.582463 22.624147 22.632839 22.663307 22.683586 22.713088 22.728471 22.747501 22.790622 22.797139 41.523016 41.535806 41.555988 41.562647 41.604684</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.116430 29.116481 29.116521 29.115371 29.117173 15.962258 15.959762 15.953813 15.957087 15.955577 15.953550 15.958364 15.956333 15.954542 15.954574 15.953548 15.953734 15.954445 15.954075 15.954765 15.955011 15.954400 15.954712 2.307653 2.375081 2.538775 2.814196 2.687724 1.560127 1.556093 1.552306 1.694618 1.697277 1.682779 1.662340 1.575047 1.603544 1.777045 1.745613 1.722998 1.608644 1.463909 1.745695 1.565485 1.790972 1.381014 1.438259 1.182814 1.456274 1.355088 1.532965 1.711149 1.196198 1.501223 1.419284 1.204235 1.305506 1.475660 1.430318 1.344435 1.295789 1.376203 1.280170 1.286499 1.281531 1.610118 1.395052 1.661393 1.846566 1.592557 2.491977 1.983820 1.533107 1.845932 2.015229 1.714852 1.881545 2.153918 1.966433 1.163177 1.681007 1.710699 1.986993 1.381892 1.530746 1.650714 1.860817 2.169457 1.438989 1.860429 2.435738 2.340861 2.024479 1.380019 1.263398 1.474411 1.512619 1.552943 1.388124 1.346720 1.669908 1.619477 1.817000 1.428257 1.371406 1.374133 1.436777 1.481424 1.454906 1.188681 1.559290 1.511701 1.667563 1.328102 1.444239 1.577189 1.347995 1.399636 1.828590 2.243673 1.762667 1.155337 1.606313 1.099451 1.490326 1.619612 1.751106 1.836598 1.602915 1.655393 1.626771 1.800228 1.773606 1.412572 1.944355 1.682292 1.515792 1.470265 1.481535 1.567454 1.414665 1.830587 1.846562 1.786986 2.069011 1.591128 1.930653 1.901278 1.754881 2.292008 2.052318 1.935322 1.894186 2.090366 2.093217 1.934721 2.160498 1.809082 1.746732 1.966088 1.913996 2.219336 1.732456 2.161296 1.933614 2.032873 2.047035 2.122070 2.006962 1.982816 1.888672 2.124650 2.351614 1.971215 2.345521 2.332308 2.580710 3.305511 3.010927 2.462972 2.398804 2.061238 2.120398 2.277756 2.473733 2.418323 2.361490 2.586125 2.435606 2.551080 2.594611 2.386450 2.556164 2.665823 2.554453 2.751240 3.009806 2.674409 2.842917 2.653241 2.871902 2.800833 2.752608 2.769397 2.841616 2.766203 2.898515 2.912962 2.856381 2.865260 2.892379 2.736092 2.782760 2.715079 2.937811 2.740091 2.727795 2.585389 2.692659 2.805133 2.858852 3.017300 2.887208 2.851280 2.868398 2.744444 2.657080 2.866440 2.862011 2.999284 2.748524 2.993121 2.910928 2.948030 2.846584 2.923446 2.987642 3.305969 5.108934 5.284253 5.503919 5.376922 5.452352 57.407473 57.405177 57.394753 57.410182 57.391059 57.411667 57.407795 57.405366 57.406662 57.389204 57.398565 57.397249 57.404190 57.399595 57.398181 57.393775 57.383566 57.384007 105.846047 105.846248 105.838354 105.841332 105.841617</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.066398865661D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3212.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T19:33:54.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O 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="41">-0.232047 -0.412331 -0.221675 -0.218410 -0.235361 -0.373295 -0.527010 0.199648 0.380095 0.206378 0.597638 -0.779460 -0.546892 -0.535609 0.165931 0.183463 -0.480130 -0.432551 -0.363392 -0.402486 -0.259909 0.327338 -0.565334 0.274111 0.246300 0.239480 0.241884 0.236899 0.227925 0.272403 0.272241 0.250453 0.244135 0.357142 0.250583 0.249138 0.233821 0.232794 0.250402 0.223675 0.222014</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.01481 -10.01266 -9.96494 -9.96199 -9.95938 -9.95885 -9.95015 -9.91366 -9.91195 -9.90719 -9.90671 -9.90625 -9.90555 -9.90397 -9.90355 -9.90324 -9.90057 -9.89692 -1.02076 -0.98239 -0.96548 -0.93780 -0.92416 -0.78731 -0.77596 -0.74016 -0.70967 -0.68331 -0.67886 -0.67585 -0.65915 -0.63145 -0.61226 -0.58130 -0.56793 -0.55992 -0.55174 -0.52476 -0.51392 -0.50021 -0.47810 -0.46487 -0.45536 -0.44950 -0.43435 -0.42223 -0.41421 -0.41151 -0.41019 -0.40266 -0.39759 -0.39419 -0.38875 -0.37862 -0.37494 -0.36531 -0.36307 -0.35272 -0.34811 -0.33848 -0.33382 -0.32513 -0.32083 -0.31400 -0.31290 -0.31101 -0.30878 -0.30121 -0.29280 -0.27765 -0.27194 -0.26475 -0.24842 -0.23468 -0.22589 -0.20661 -0.18810 -0.16765</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="266">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13236 0.85929 0.94421 0.92016 1.18020 0.98056 1.26248 0.36669 0.18125 0.44446 1.13235 0.85942 0.94418 0.92193 1.10256 1.30193 1.03810 0.32415 0.49608 0.31389 1.13241 0.85926 0.95279 0.91191 1.06479 1.03689 1.30420 0.27253 0.28259 0.45429 1.13241 0.85925 0.95352 0.91006 1.15447 0.94970 1.30147 0.38176 0.17023 0.45621 1.13233 0.85936 0.94529 0.90216 1.07410 1.23617 1.11829 0.29001 0.40799 0.30048 1.17425 0.81392 0.71576 0.67686 0.86118 0.86036 0.92793 0.02295 0.06129 0.20821 1.17425 0.81410 0.72389 0.64815 0.87335 0.88720 0.91940 0.11355 0.13696 0.22496 1.17465 0.81385 0.76496 0.43486 0.84028 0.84819 0.73234 0.13519 0.04329 -0.01958 1.17430 0.81394 0.74142 0.41972 0.87994 0.89946 0.82635 -0.08457 -0.15253 0.16085 1.17440 0.81387 0.76201 0.38038 0.93640 0.75904 0.84641 -0.01060 -0.01360 0.15961 1.17437 0.81392 0.74878 0.42370 0.88447 0.81114 0.89601 -0.10674 0.11866 -0.28100 1.17420 0.81425 0.72577 0.69493 0.93010 0.87980 0.91958 0.21234 0.16808 0.21944 1.17428 0.81403 0.74212 0.58042 0.91883 0.90885 0.81804 0.15556 0.15340 0.24048 1.17424 0.81412 0.73920 0.56932 0.92123 0.89559 0.84415 0.19591 0.11879 0.24997 1.17434 0.81393 0.76584 0.33422 0.95276 0.74475 0.87615 -0.01003 -0.00382 0.18468 1.17437 0.81393 0.76980 0.32927 0.81317 0.89319 0.85997 0.04185 -0.07104 0.17305 1.17440 0.81402 0.75129 0.56213 0.90293 0.79469 0.91388 0.09675 0.23991 0.19852 1.17437 0.81394 0.74846 0.56790 0.91052 0.79377 0.91058 0.11242 0.19611 0.15702 1.17434 0.81409 0.74758 0.55372 0.92070 0.80855 0.89881 0.12186 0.20374 0.11469 1.17431 0.81410 0.74433 0.54300 0.90017 0.83019 0.90763 0.04735 0.26023 0.14974 1.17462 0.81399 0.77709 0.61763 0.72189 0.80358 0.96575 0.07537 0.06425 0.18841 1.17448 0.81402 0.77543 0.33034 0.76960 0.81423 0.94215 0.00125 0.13924 -0.06915 1.17435 0.81432 0.74823 0.68650 0.94926 0.91144 0.77428 0.21637 0.16514 0.09816 0.50987 0.20844 0.51156 0.24836 0.51144 0.24954 0.50815 0.25605 0.50752 0.26246 0.50774 0.26469 0.50985 0.21316 0.50762 0.22151 0.51620 0.24360 0.51537 0.23870 0.48436 0.16181 0.51183 0.23945 0.51588 0.24538 0.51494 0.25122 0.51503 0.25181 0.51311 0.24201 0.51175 0.26704 0.51190 0.26848</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O 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="41">-0.271647 -0.434596 -0.271648 -0.269095 -0.266175 -0.322693 -0.515810 0.231956 0.321112 0.192080 0.516690 -0.738498 -0.506010 -0.522522 0.167175 0.202455 -0.448509 -0.385103 -0.358070 -0.371051 -0.202580 0.308424 -0.538056 0.281688 0.240079 0.239018 0.235796 0.230019 0.227561 0.276991 0.270872 0.240203 0.245934 0.353832 0.248725 0.238741 0.233836 0.233162 0.244887 0.221207 0.219621</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">1.96764117e-01 1.98174699e-01 7.17604898e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5001 0.5037 1.8240</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9572</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.8384 -118.1492 -129.8610</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7689 11.3874 -4.3867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5555 7.1337 -4.5781 -4.7689 11.3874 -4.3867</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.8046 -17.2395 -11.2892 -60.4192 -50.4913 30.4240 20.4607 -12.0188 11.4871 -16.7695</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7071.5951 -3340.8534 -642.1984 -191.1438 394.4552 124.1949 35.3369 2.6353 64.8865 -1526.1055 -1210.0638 -724.7541 -103.9621 61.4197 -4.6497</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">-1071.4474794</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.205E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.167E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.8999717,5.3037108,-3.4037391,-3.5455394,8.4662389,-3.2613671</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H18O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1967641 0.1981747 0.7176049</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="-2.3425166"
                        y3="2.14832865"
                        z3="0.55471752">
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a14 a31" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
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               <formula convention="iupac:inchi"
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146591</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
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               </parameter>
               <parameter dictRef="cc:method">
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               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
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               </parameter>
               <parameter dictRef="g:keyword">
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                        id="a27"
                        x3="-1.32666"
                        y3="4.2335"
                        z3="1.8675"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.87478"
                        y3="5.16749"
                        z3="0.40052"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.58619"
                        y3="4.7033"
                        z3="0.69377"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.00169"
                        y3="-1.63019"
                        z3="-0.91277"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.20607"
                        y3="0.42828"
                        z3="1.00642"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.29406"
                        y3="1.02496"
                        z3="-2.40892"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.21249"
                        y3="-0.16529"
                        z3="1.61825"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4320"
                        y3="3.62113"
                        z3="-1.55572"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.60193"
                        y3="0.08544"
                        z3="-2.05926"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.48991"
                        y3="-1.08597"
                        z3="1.97682"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.13974"
                        y3="-4.08839"
                        z3="-0.70204"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.48387"
                        y3="-4.35591"
                        z3="0.99563"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.96402"
                        y3="-1.98502"
                        z3="1.15188"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.29966"
                        y3="-2.57084"
                        z3="1.52937"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.86236"
                        y3="-0.96967"
                        z3="2.15768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <formula concise="C 18 H 18 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1895999999998</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/C18H18O5/c1-18(19)9-14(11-3-5-12(20-2)6-4-11)13-7-16-17(22-10-21-16)8-15(13)23-18/h3-8,14,19H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,17,18,19,20,13,14,7,21,11,22,9,6,10,15,16,8,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41OOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s7;s6;s1s9;s6;s8;s9;s10;s3s13;s4s14s15;s11;s11;s17;s18;s3s4;s5s19s20;s5;s6;s7;s7;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/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-9895.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=000146591-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">000146591</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 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="41">15.9949146 15.9949146 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="41">0 0 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000552 0.000107 0.045034 0.011334</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.313419e-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">1884.1321419891</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-2.342517"
                                 y3="2.148329"
                                 z3="0.554718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.522061"
                                 y3="3.254188"
                                 z3="-1.412936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.176482"
                                 y3="-3.367423"
                                 z3="-0.350449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.175079"
                                 y3="-2.395392"
                                 z3="0.575231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.513612"
                                 y3="-1.044337"
                                 z3="0.053634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.203032"
                                 y3="1.135175"
                                 z3="-0.619793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.088307"
                                 y3="2.468493"
                                 z3="0.169271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.310302"
                                 y3="3.078145"
                                 z3="0.019528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.973302"
                                 y3="0.221294"
                                 z3="-0.257423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.17202"
                                 y3="0.76807"
                                 z3="0.275884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.582668"
                                 y3="0.511025"
                                 z3="-0.415647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.535077"
                                 y3="4.376506"
                                 z3="0.794162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.910881"
                                 y3="-1.182675"
                                 z3="-0.503153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.305249"
                                 y3="-0.030373"
                                 z3="0.594563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.023095"
                                 y3="-1.960752"
                                 z3="-0.193097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.195842"
                                 y3="-1.396111"
                                 z3="0.348075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.556336"
                                 y3="0.567474"
                                 z3="-1.447009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.951901"
                                 y3="-0.091127"
                                 z3="0.811596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.851046"
                                 y3="0.046072"
                                 z3="-1.264269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.244404"
                                 y3="-0.6229"
                                 z3="1.016259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.547597"
                                 y3="-3.671533"
                                 z3="0.131443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.200101"
                                 y3="-0.55151"
                                 z3="-0.028434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.91912"
                                 y3="-1.679416"
                                 z3="1.309263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.099872"
                                 y3="1.39674"
                                 z3="-1.692209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.282028"
                                 y3="2.297162"
                                 z3="1.243963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.837724"
                                 y3="3.187647"
                                 z3="-0.203382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.326657"
                                 y3="4.233498"
                                 z3="1.867496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.87478"
                                 y3="5.167493"
                                 z3="0.400518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.586186"
                                 y3="4.703303"
                                 z3="0.693774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.001692"
                                 y3="-1.630185"
                                 z3="-0.912774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.206066"
                                 y3="0.428277"
                                 z3="1.006424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.294064"
                                 y3="1.024964"
                                 z3="-2.408919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.212488"
                                 y3="-0.165291"
                                 z3="1.618246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.431997"
                                 y3="3.621132"
                                 z3="-1.555724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.601928"
                                 y3="0.085436"
                                 z3="-2.059258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.489911"
                                 y3="-1.08597"
                                 z3="1.976816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.139737"
                                 y3="-4.08839"
                                 z3="-0.702042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.483869"
                                 y3="-4.355909"
                                 z3="0.995627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.964023"
                                 y3="-1.98502"
                                 z3="1.15188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.29966"
                                 y3="-2.570835"
                                 z3="1.529372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.862361"
                                 y3="-0.969673"
                                 z3="2.157677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 18 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1895999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18O5/c1-18(19)9-14(11-3-5-12(20-2)6-4-11)13-7-16-17(22-10-21-16)8-15(13)23-18/h3-8,14,19H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,17,18,19,20,13,14,7,21,11,22,9,6,10,15,16,8,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41OOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s7;s6;s1s9;s6;s8;s9;s10;s3s13;s4s14s15;s11;s11;s17;s18;s3s4;s5s19s20;s5;s6;s7;s7;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.401611 0.000000 5.591996 6.738166 0.000000 4.899398 6.550501 2.407513 0.000000 8.494879 8.374296 8.043479 9.796333 0.000000 2.980902 2.845213 5.099806 5.749856 5.779796 0.000000 2.481931 2.390393 6.281504 6.480636 6.464308 1.553551 0.000000 1.488776 1.458693 6.514023 6.202851 7.972567 2.544414 1.533038 0.000000 2.499557 3.291625 3.786184 4.218025 6.616542 1.533053 2.521703 2.889960 0.000000 1.418426 3.074954 4.182656 3.756241 7.899567 2.564737 2.830527 2.478855 1.421374 0.000000 4.362276 4.261323 5.401650 6.525393 4.253433 1.527951 2.531190 3.892141 2.577200 3.826483 0.000000 2.382030 2.476095 7.854296 7.271598 8.922888 3.940370 2.581933 1.528503 4.322870 3.700692 5.111352 0.000000 3.776806 4.570230 2.529464 3.645351 6.450059 2.574264 3.844679 4.311301 1.426677 2.450056 3.015637 5.742573 0.000000 2.382264 4.242423 3.647337 2.519979 8.893427 3.891169 4.235732 3.738096 2.495434 1.422419 5.020495 4.753307 2.875027 0.000000 4.188771 5.379093 1.423731 2.326000 7.596226 3.836988 4.920116 5.093502 2.422298 2.772831 4.377298 6.432238 1.392321 2.447589 0.000000 3.651564 5.246712 2.326607 1.417416 8.721527 4.347013 5.074719 4.866433 2.814660 2.395225 5.201403 6.023308 2.447691 1.392109 1.409618 0.000000 5.523113 4.883945 6.251834 7.627580 3.687187 2.558244 3.509616 4.837881 3.740762 5.036462 1.419480 6.022560 3.996934 6.235673 5.379164 6.337629 0.000000 4.850070 5.311129 5.397037 6.550221 3.764160 2.571232 3.230668 4.616668 3.130051 4.246402 1.415996 5.667368 3.334001 5.261979 4.506162 5.330769 2.429073 0.000000 6.788845 6.259744 6.986996 8.588550 2.385369 3.861282 4.699081 6.122182 4.931407 6.258648 2.466147 7.211111 4.976451 7.394164 6.299229 7.371443 1.407668 2.816876 0.000000 6.253512 6.606965 6.227865 7.641005 2.500712 3.875234 4.498338 5.952861 4.485975 5.640975 2.469313 6.920031 4.459636 6.589907 5.567669 6.520820 2.821013 1.412527 2.452824 0.000000 5.958370 7.379262 1.484809 1.489704 9.434708 6.142965 7.135906 7.111692 4.683195 4.650070 6.641741 8.322281 3.680951 3.678486 2.314347 2.312619 7.597282 6.597454 8.396935 7.497222 0.000000 7.101764 7.010230 6.978099 8.596973 1.405320 4.378490 5.105522 6.598578 5.235815 6.514432 2.851293 7.606200 5.171640 7.549171 6.382887 7.453528 2.442630 2.443769 1.416415 1.417687 8.353857 0.000000 9.136499 9.333916 8.434618 10.146146 1.464365 6.657090 7.245903 8.749991 7.319336 8.516138 5.155401 9.617930 7.083821 9.397825 8.087955 9.169879 4.894269 4.302227 3.725226 2.890706 9.745487 2.452882 0.000000 3.402768 2.481688 5.447876 6.147907 6.189944 1.108663 2.147998 2.783120 2.142892 3.070848 2.147740 4.211188 3.014773 4.342905 4.245831 4.777500 2.604231 3.451492 4.009831 4.615498 6.505162 4.834843 7.234308 0.000000 2.717618 3.351082 6.377613 6.506387 6.320757 2.197735 1.105371 2.155154 2.852936 3.049205 2.763377 2.797832 4.072433 4.325239 5.050600 5.151549 3.925000 2.946072 4.908821 4.165847 7.178374 5.008515 6.898858 3.076532 0.000000 3.430573 2.652552 7.216371 7.543524 6.311868 2.188349 1.103485 2.162336 3.475915 3.891350 2.786450 2.835254 4.716693 5.306279 5.889856 6.130628 3.371282 3.608591 4.480523 4.669036 8.148098 5.031648 7.197012 2.443027 1.787895 0.000000 2.665199 3.429062 7.963384 7.329778 8.828076 4.257483 2.828663 2.179471 4.553891 3.906028 5.247258 1.102695 5.926869 4.869885 6.565044 6.123315 6.285166 5.528675 7.358743 6.723377 8.392614 7.552212 9.368856 4.770082 2.593464 3.172836 0.000000 3.360563 2.714466 8.666209 8.253468 8.917327 4.296778 2.874998 2.167996 4.990739 4.588386 5.328027 1.103000 6.414247 5.741310 7.244507 6.962110 6.028772 5.984329 7.164768 7.132704 9.238221 7.658029 9.688295 4.421316 3.207554 2.686476 1.796821 0.000000 2.570331 2.769571 8.148305 7.275308 9.952481 4.715584 3.524541 2.173390 4.857425 3.978973 6.015426 1.105307 6.235705 4.789006 6.746350 6.139547 6.937836 6.602626 8.183012 7.903684 8.448574 8.613265 10.651674 4.882743 3.784029 3.850359 1.784588 1.797326 0.000000 4.680829 5.139921 2.839704 4.496316 5.629897 2.788363 4.240057 4.974939 2.191229 3.445992 2.709633 6.430026 1.093014 3.967991 2.171009 3.441965 3.414472 3.026331 4.216275 3.908060 4.222669 4.427263 6.324230 3.127317 4.489551 4.941595 6.623308 6.978212 7.026640 0.000000 2.575933 4.587260 4.513054 2.856570 9.876667 4.752308 4.827520 4.047371 3.477199 2.187805 5.961424 4.771556 3.966388 1.091540 3.451329 2.186862 7.195053 6.182904 8.379689 7.524266 4.243538 8.526110 10.346665 5.173166 4.867458 5.875166 4.848933 5.824496 4.582315 5.059382 0.000000 5.616313 4.530368 6.596677 7.902772 4.551007 2.754185 3.687303 4.806700 3.993808 5.217285 2.177924 6.012893 4.333277 6.441036 5.697563 6.603157 1.096975 3.425559 2.166252 3.917965 7.914261 3.432922 5.854877 2.338027 4.360083 3.415043 6.456937 5.924108 6.853738 3.815595 7.366973 0.000000 4.372870 5.325285 5.061080 5.923437 4.660515 2.778315 3.209382 4.409109 2.906073 3.758722 2.175122 5.371792 3.169243 4.634229 4.119908 4.749908 3.426173 1.096775 3.913509 2.168058 6.096124 3.433155 4.953830 3.825829 2.658857 3.834184 5.085148 5.854753 6.244020 3.166419 5.485196 4.336424 0.000000 2.575096 0.991474 7.096328 6.616484 9.353573 3.741567 3.264371 2.008595 3.920749 3.400344 5.204813 2.626218 5.147646 4.326637 5.760328 5.420391 5.849796 6.213182 7.234821 7.539790 7.567963 7.982999 10.297821 3.372967 4.117897 3.564802 3.649000 2.939905 2.501022 5.822035 4.461642 5.459275 6.139491 0.000000 7.701540 6.925458 7.796737 9.493729 2.563565 4.745977 5.569387 6.944935 5.860739 7.197586 3.463887 8.013621 5.866910 8.341440 7.180555 8.294302 2.188985 3.910962 1.094249 3.435610 9.237356 2.165967 4.024504 4.703483 5.870650 5.218929 8.232493 7.865884 8.976239 5.044908 9.332562 2.516190 5.007515 7.888650 0.000000 6.819111 7.446291 6.536758 7.901335 2.792083 4.741248 5.241406 6.649276 5.159557 6.195813 3.451355 7.515838 5.052382 7.014208 5.988907 6.888271 3.915101 2.170927 3.452038 1.094247 7.721208 2.193409 2.588216 5.578347 4.719446 5.481894 7.176909 7.787236 8.490043 4.564777 7.903333 5.012062 2.482514 8.348931 4.347260 0.000000 6.611060 7.827583 2.120797 2.121065 10.150096 6.793529 7.850367 7.738578 5.366318 5.330427 7.347282 8.982057 4.348361 4.341089 3.044017 3.040074 8.189593 7.441590 9.014571 8.335929 1.104127 9.083841 10.537035 7.002954 8.007135 8.829751 9.152582 9.876586 9.036354 4.817738 4.829445 8.393665 7.029990 7.942410 9.781593 8.625679 0.000000 6.618323 8.219698 2.120916 2.120880 9.633718 6.808438 7.746984 7.806556 5.368786 5.337990 7.165789 8.949494 4.351554 4.347760 3.046917 3.043466 8.166410 6.911572 8.847912 7.694507 1.104195 8.635134 9.781523 7.291134 7.648987 8.776048 8.898968 9.892254 9.108582 4.816339 4.838401 8.598211 6.324927 8.440913 9.717921 7.764589 1.839513 0.000000 10.200631 10.297631 9.365728 11.161565 2.048102 7.654113 8.250744 9.766387 8.357935 9.581970 6.135663 10.622226 8.086841 10.468486 9.087235 10.208613 5.718143 5.368798 4.433253 3.963500 10.694848 3.329768 1.099993 8.163438 7.936915 8.131713 10.388332 10.638130 11.668334 7.273918 11.428738 6.599076 6.050543 11.271435 4.491958 3.682155 11.452278 10.714662 0.000000 9.034563 9.440548 7.749902 9.524277 2.133957 6.658006 7.375832 8.825089 7.094975 8.279222 5.205477 9.773419 6.680491 9.020658 7.547307 8.657309 5.121880 4.227487 4.092813 2.877814 9.024395 2.777312 1.107613 7.290955 6.996820 7.488085 9.503755 9.963922 10.760942 5.912126 9.981331 6.121561 4.743365 10.374815 4.518946 2.383322 9.817556 8.978962 1.804379 0.000000 8.922524 9.226048 8.755735 10.260946 2.134057 6.646257 7.008170 8.509031 7.346931 8.432803 5.208669 9.228374 7.280261 9.347229 8.287870 9.247029 5.127025 4.227940 4.097175 2.876940 9.997649 2.777958 1.107593 7.323101 6.530482 6.935769 8.879143 9.281244 10.281226 6.652147 10.229999 6.129039 4.749667 10.181415 4.525979 2.382174 10.860311 10.008445 1.804499 1.809729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H18O5</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="2.430214"
                                 y3="1.962192"
                                 z3="-0.65175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.663714"
                                 y3="3.209629"
                                 z3="1.251961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.057374"
                                 y3="-3.48224"
                                 z3="0.568728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.086707"
                                 y3="-2.642738"
                                 z3="-0.417762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.539898"
                                 y3="-0.890388"
                                 z3="0.057527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.145867"
                                 y3="1.117044"
                                 z3="0.587326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.015648"
                                 y3="2.397637"
                                 z3="-0.277263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.437452"
                                 y3="2.960306"
                                 z3="-0.167345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.99247"
                                 y3="0.139133"
                                 z3="0.274066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.208352"
                                 y3="0.607759"
                                 z3="-0.293673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.54957"
                                 y3="0.536068"
                                 z3="0.423863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.707671"
                                 y3="4.202594"
                                 z3="-1.015887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.877509"
                                 y3="-1.245026"
                                 z3="0.600096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.308292"
                                 y3="-0.250825"
                                 z3="-0.569791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.95728"
                                 y3="-2.081986"
                                 z3="0.331488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.147854"
                                 y3="-1.594984"
                                 z3="-0.245041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.514648"
                                 y3="0.688997"
                                 z3="1.453504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.948427"
                                 y3="-0.120526"
                                 z3="-0.765609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.829423"
                                 y3="0.208463"
                                 z3="1.305239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.261516"
                                 y3="-0.612745"
                                 z3="-0.935172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.413114"
                                 y3="-3.866199"
                                 z3="0.100537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.207989"
                                 y3="-0.444843"
                                 z3="0.106861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.976425"
                                 y3="-1.58005"
                                 z3="-1.158276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.026822"
                                 y3="1.435302"
                                 z3="1.642633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.190436"
                                 y3="2.17277"
                                 z3="-1.339718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.703519"
                                 y3="3.165362"
                                 z3="0.056017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.487995"
                                 y3="4.006629"
                                 z3="-2.078561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.080433"
                                 y3="5.039735"
                                 z3="-0.666064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.771097"
                                 y3="4.493701"
                                 z3="-0.937876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.04593"
                                 y3="-1.63289"
                                 z3="1.037704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.223781"
                                 y3="0.148349"
                                 z3="-1.010246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.229692"
                                 y3="1.190242"
                                 z3="2.386728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.216869"
                                 y3="-0.269223"
                                 z3="-1.569118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.587851"
                                 y3="3.54867"
                                 z3="1.370467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.573843"
                                 y3="0.32222"
                                 z3="2.099141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.529926"
                                 y3="-1.120128"
                                 z3="-1.866782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.993387"
                                 y3="-4.257315"
                                 z3="0.954591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.318374"
                                 y3="-4.595881"
                                 z3="-0.72277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.031414"
                                 y3="-1.835517"
                                 z3="-0.980178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.392895"
                                 y3="-2.505883"
                                 z3="-1.328958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.897118"
                                 y3="-0.922695"
                                 z3="-2.046172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 18 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.1895999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18O5/c1-18(19)9-14(11-3-5-12(20-2)6-4-11)13-7-16-17(22-10-21-16)8-15(13)23-18/h3-8,14,19H,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,17,18,19,20,13,14,7,21,11,22,9,6,10,15,16,8,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41OOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s7;s6;s1s9;s6;s8;s9;s10;s3s13;s4s14s15;s11;s11;s17;s18;s3s4;s5s19s20;s5;s6;s7;s7;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3128627 0.1660431 0.1181264</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= 15225 NPrTT= 78352 LenC2= 12944 LenP2D= 40867.</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= 266 RedAO= T EigKep= 2.80D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41.</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">-1071.11594328795</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.19936620655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083422918602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.39873689797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199370691418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.41676155757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018024659601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44443149840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027669940828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44721779346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002786295062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44730554767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087754205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44731857763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013029962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44750598437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187406739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44750606237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44750668555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000623175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44750683338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44750685960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44750686034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44750686048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1071.44750686058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</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">-1071.44750686</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.066398697058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.270774571912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.248796226005e+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=640284796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234532 IEndB=      234532 NGot=   939524096 MDV=   308756249</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756249 LenY=   308685052</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=  35511 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523416 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=640062442.</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= 35511 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.43D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.49D+02 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.07D+00 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.06D-03 3.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.41D-07 3.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 8.30D-12 2.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.33D-15 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 601 with 126 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 213.53 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">262.198 2.508 227.156 -10.395 6.342 151.250</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">444.591 13.604 390.809 -50.483 20.044 299.909</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">PT4266.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T19:51:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.80573 -18.80263 -18.79037 -18.78515 -18.77207 -10.01482 -10.01266 -9.96494 -9.96199 -9.95939 -9.95886 -9.95015 -9.91366 -9.91195 -9.90718 -9.90671 -9.90625 -9.90555 -9.90397 -9.90355 -9.90324 -9.90057 -9.89692 -1.02076 -0.98239 -0.96547 -0.93781 -0.92417 -0.78731 -0.77596 -0.74016 -0.70967 -0.68330 -0.67886 -0.67585 -0.65915 -0.63145 -0.61227 -0.58130 -0.56793 -0.55992 -0.55174 -0.52476 -0.51391 -0.50021 -0.47810 -0.46487 -0.45537 -0.44950 -0.43435 -0.42223 -0.41421 -0.41150 -0.41019 -0.40266 -0.39759 -0.39420 -0.38875 -0.37862 -0.37494 -0.36531 -0.36307 -0.35272 -0.34811 -0.33848 -0.33382 -0.32513 -0.32083 -0.31400 -0.31290 -0.31102 -0.30878 -0.30121 -0.29280 -0.27764 -0.27194 -0.26475 -0.24842 -0.23468 -0.22589 -0.20661 -0.18810 -0.16765</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.04032 -0.03124 -0.02436 -0.01307 0.03010 0.04159 0.04503 0.05598 0.06557 0.08130 0.08965 0.09070 0.09353 0.10063 0.10308 0.10676 0.11700 0.12053 0.13120 0.13801 0.14551 0.14623 0.14986 0.15546 0.16439 0.16562 0.16866 0.17475 0.17554 0.18211 0.18827 0.18945 0.19063 0.19605 0.20028 0.20426 0.20762 0.22386 0.23152 0.23379 0.23888 0.24180 0.24723 0.25304 0.25696 0.27348 0.27874 0.28495 0.28905 0.29269 0.29578 0.29953 0.30417 0.31198 0.31646 0.32234 0.32886 0.33750 0.34245 0.35264 0.36017 0.36272 0.37014 0.37137 0.38024 0.38349 0.39187 0.39398 0.40077 0.40439 0.40740 0.41998 0.42180 0.42937 0.43070 0.43807 0.43898 0.44595 0.45199 0.45922 0.46923 0.47965 0.49167 0.49972 0.51413 0.52345 0.53292 0.54049 0.56034 0.57536 0.58221 0.59792 0.60564 0.61316 0.62603 0.63551 0.64128 0.65740 0.66216 0.69058 0.70978 0.72975 0.74748 0.75987 0.76484 0.77261 0.78348 0.79002 0.79374 0.80330 0.81870 0.82306 0.83627 0.85033 0.85829 0.86956 0.87488 0.89734 0.91169 0.92469 0.94000 0.94864 0.96486 0.97146 0.98608 0.99912 1.00941 1.02477 1.03989 1.04686 1.05009 1.05617 1.07247 1.07720 1.08116 1.08401 1.09144 1.10524 1.12159 1.15009 1.15358 1.15866 1.17228 1.19872 1.20302 1.23427 1.25317 1.29274 1.30826 1.35524 1.36115 1.40624 1.42814 1.49741 1.56235 1.69554 1.75973 1.78104 1.79513 1.88071 22.27933 22.37439 22.45922 22.48397 22.51276 22.54081 22.55421 22.58104 22.58246 22.62414 22.63284 22.66331 22.68358 22.71308 22.72847 22.74750 22.79063 22.79713 41.52300 41.53579 41.55598 41.56265 41.60468</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O 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="41">-0.271521 -0.434494 -0.271557 -0.269013 -0.266201 -0.322691 -0.515880 0.231813 0.321502 0.191729 0.516877 -0.738497 -0.506167 -0.522587 0.167135 0.202507 -0.448572 -0.385179 -0.358070 -0.371040 -0.202771 0.308465 -0.538021 0.281687 0.240106 0.239014 0.235793 0.230007 0.227571 0.276974 0.270873 0.240210 0.245948 0.353846 0.248719 0.238710 0.233888 0.233197 0.244885 0.221192 0.219612</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O 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="23">-0.271521 -0.080648 -0.271557 -0.269013 -0.266201 -0.041004 -0.036760 0.231813 0.321502 0.191729 0.516877 -0.045126 -0.229193 -0.251714 0.167135 0.202507 -0.208362 -0.139231 -0.109351 -0.132330 0.264315 0.308465 0.147667</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">-1.92953264e-01 1.64219858e-01 -7.27160958e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62197961e+02 2.50813498e+00 2.27156170e+02 -1.03947285e+01 6.34246823e+00 1.51249565e+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">-81.0516 -3.2499 -0.0004 0.0005 0.0006 5.2867 7.3526 24.8925 34.1729</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">-81.0413 24.4473 34.1400 41.7017 63.8716 96.6033 109.5893 149.0914 161.2436 169.0811 191.7906 214.4979 234.0874 240.0021 252.2202 275.2123 286.5597 291.4890 338.1523 351.6987 356.7492 395.0450 412.9278 430.9558 445.1243 446.2864 467.2511 499.9778 521.9030 540.3351 550.5633 566.6754 628.1293 642.0083 665.9757 679.1920 698.7831 718.7333 731.9526 746.8403 759.7317 777.2125 796.7679 814.7146 834.7015 836.6617 847.3200 852.5050 870.4051 884.7229 920.1585 946.6018 963.4260 966.6880 978.0447 988.1885 1002.7247 1012.1312 1052.0034 1064.7260 1082.4736 1100.7872 1111.4150 1111.6430 1118.6134 1132.7837 1139.9701 1155.1085 1165.9291 1178.9375 1205.4820 1220.1229 1228.2515 1234.9036 1266.3099 1275.1429 1303.5190 1316.2410 1325.7908 1362.4227 1367.1252 1385.8669 1391.4500 1398.0600 1417.6781 1422.4065 1434.9681 1447.1808 1459.5820 1466.5466 1469.8784 1472.3229 1473.6284 1487.9476 1501.5780 1583.6418 1623.0214 1623.8610 1629.4520 2958.1721 2981.6627 2994.8558 3006.1006 3016.7757 3045.8534 3081.4804 3082.4431 3092.0073 3109.8622 3121.8719 3122.8659 3124.8757 3157.0658 3165.9804 3170.3702 3191.8666 3557.8997</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">2.3412 3.9341 4.7398 5.3296 4.9681 3.6158 5.3320 4.9326 5.6472 4.9912 3.4912 1.0595 4.7823 1.3743 3.1826 4.1713 3.7339 3.4779 3.2111 2.1231 2.6822 3.9470 2.9411 3.3424 4.4235 3.3562 3.4421 3.9016 4.7438 4.8049 2.6769 4.9454 6.5775 7.4320 5.4534 9.5623 5.4187 4.2254 3.9845 5.2479 4.6218 6.2901 4.2336 1.3790 1.7169 3.6442 8.2902 1.4988 3.6972 1.4114 1.9216 1.4174 1.3845 1.8439 5.1492 8.5612 2.8245 3.0196 2.5925 1.4597 2.0212 1.5929 1.3588 1.3124 1.0362 4.2553 1.9114 1.3593 2.8711 1.2483 1.6358 1.3893 2.6469 1.6470 1.7888 6.8913 1.3811 1.4516 1.4385 1.3229 2.3061 4.0318 1.3327 4.3613 3.4515 4.9783 1.1799 1.1054 1.0679 1.0508 1.4699 1.5093 1.0858 1.3158 2.4605 7.0935 6.4083 9.9872 8.4577 1.0329 1.0818 1.0367 1.0532 1.0606 1.1039 1.1189 1.1028 1.0984 1.1005 1.0902 1.0964 1.0908 1.0942 1.0951 1.0925 1.0932 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0091 0.0014 0.0033 0.0055 0.0119 0.0199 0.0377 0.0646 0.0865 0.0841 0.0757 0.0287 0.1544 0.0466 0.1193 0.1861 0.1807 0.1741 0.2163 0.1547 0.2011 0.3629 0.2955 0.3657 0.5164 0.3938 0.4428 0.5746 0.7613 0.8265 0.4781 0.9357 1.5290 1.8048 1.4251 2.5990 1.5589 1.2860 1.2577 1.7246 1.5717 2.2387 1.5835 0.5393 0.7048 1.5030 3.5068 0.6418 1.6503 0.6509 0.9586 0.7483 0.7571 1.0152 2.9021 4.9256 1.6733 1.8225 1.6904 0.9750 1.3954 1.1372 0.9889 0.9555 0.7639 3.2172 1.4635 1.0686 2.2995 1.0222 1.4006 1.2186 2.3527 1.4798 1.6900 6.6019 1.3827 1.4817 1.4897 1.4468 2.5395 4.5624 1.5202 5.0224 4.0871 5.9345 1.4314 1.3640 1.3404 1.3315 1.8711 1.9277 1.3893 1.7163 3.2687 10.4815 9.9458 15.5165 13.2308 5.3255 5.6666 5.4782 5.6076 5.6870 6.0340 6.2596 6.1734 6.1869 6.2711 6.2604 6.2997 6.2758 6.4253 6.4670 6.4699 6.5623 7.9456</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">13.2401 0.6565 0.7215 0.2080 1.1873 4.1484 0.0387 1.5651 1.8809 3.2684 2.4039 0.0781 0.2962 0.1140 2.0078 2.0000 8.2737 1.7450 24.9476 57.6991 48.2728 13.3128 0.5667 10.2664 20.9576 5.7914 6.4765 55.7536 7.5448 28.9007 12.9309 2.5187 3.9244 5.1248 3.3473 0.3914 2.0412 4.6466 1.3331 13.9891 5.2382 0.2185 36.6485 16.9174 50.8594 52.0865 49.4921 24.5966 70.7517 37.4307 6.5672 0.5674 0.0757 1.0895 168.8795 42.9510 14.3130 32.8978 33.0843 4.2102 162.6920 99.1535 8.6413 3.4281 0.0006 36.7185 190.2293 1.5193 14.5367 65.4740 21.7458 8.7565 137.9578 70.5447 41.3582 124.6532 9.9402 11.2803 3.3836 2.5863 34.0780 11.0231 63.9842 67.7484 0.0973 4.3425 10.8519 1.7812 10.1394 12.8143 91.9956 141.3770 62.0243 33.4194 128.9822 7.5013 42.4483 14.9629 8.5527 66.9070 5.2887 16.7420 146.6168 19.6278 48.8806 35.5917 12.3161 22.5182 20.4907 13.8157 39.6732 3.4220 12.8572 6.8185 1.7428 0.3991 6.8532</array>
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               <property>
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                        id="a27"
                        x3="-1.326657"
                        y3="4.233498"
                        z3="1.867496"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.87478"
                        y3="5.167493"
                        z3="0.400518"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.586186"
                        y3="4.703303"
                        z3="0.693774"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.001692"
                        y3="-1.630185"
                        z3="-0.912774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.206066"
                        y3="0.428277"
                        z3="1.006424"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.294064"
                        y3="1.024964"
                        z3="-2.408919"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.212488"
                        y3="-0.165291"
                        z3="1.618246"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.431997"
                        y3="3.621132"
                        z3="-1.555724"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.601928"
                        y3="0.085436"
                        z3="-2.059258"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.489911"
                        y3="-1.08597"
                        z3="1.976816"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.139737"
                        y3="-4.08839"
                        z3="-0.702042"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.483869"
                        y3="-4.355909"
                        z3="0.995627"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.964023"
                        y3="-1.98502"
                        z3="1.15188"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.29966"
                        y3="-2.570835"
                        z3="1.529372"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.862361"
                        y3="-0.969673"
                        z3="2.157677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.1895999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18O5/c1-18(19)9-14(11-3-5-12(20-2)6-4-11)13-7-16-17(22-10-21-16)8-15(13)23-18/h3-8,14,19H,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,17,18,19,20,13,14,7,21,11,22,9,6,10,15,16,8,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41OOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s7;s6;s1s9;s6;s8;s9;s10;s3s13;s4s14s15;s11;s11;s17;s18;s3s4;s5s19s20;s5;s6;s7;s7;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
