<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298854</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.15928"
                        y3="1.65252"
                        z3="0.88518"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.01017"
                        y3="-0.64076"
                        z3="-0.8751"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.61252"
                        y3="1.18437"
                        z3="0.40257"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.18372"
                        y3="0.24607"
                        z3="0.59904"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.74618"
                        y3="-0.04562"
                        z3="-0.62694"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.63143"
                        y3="-0.07949"
                        z3="0.25867"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.28172"
                        y3="-0.51416"
                        z3="1.84408"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.34489"
                        y3="0.79401"
                        z3="-1.83846"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.18635"
                        y3="0.27657"
                        z3="-0.28026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.00392"
                        y3="-1.39899"
                        z3="-0.03816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.59829"
                        y3="0.93468"
                        z3="0.24687"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.33386"
                        y3="-1.69701"
                        z3="-0.34642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.92764"
                        y3="0.63189"
                        z3="-0.06094"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.29746"
                        y3="-0.68305"
                        z3="-0.35882"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.45631"
                        y3="-0.50771"
                        z3="-0.68086"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.83934"
                        y3="-1.01479"
                        z3="0.69312"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.66897"
                        y3="-1.13233"
                        z3="-0.88938"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.27049"
                        y3="-0.18024"
                        z3="2.18205"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.41033"
                        y3="-0.32907"
                        z3="2.67865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.32309"
                        y3="-1.59565"
                        z3="1.68777"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.65833"
                        y3="0.51479"
                        z3="-2.19044"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.03915"
                        y3="0.66391"
                        z3="-2.6760"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.30178"
                        y3="1.8641"
                        z3="-1.58343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77023"
                        y3="1.9569"
                        z3="1.06182"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.26363"
                        y3="-2.19623"
                        z3="-0.02716"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.30295"
                        y3="1.96137"
                        z3="0.48321"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.62013"
                        y3="-2.72163"
                        z3="-0.57611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.67514"
                        y3="1.42339"
                        z3="-0.06711"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.33258"
                        y3="-0.91794"
                        z3="-0.59843"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.83311"
                        y3="-1.14289"
                        z3="-1.50334"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.73444"
                        y3="0.54954"
                        z3="-0.8380"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.92836"
                        y3="-1.06848"
                        z3="0.81106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.4558"
                        y3="-0.35103"
                        z3="1.48282"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.43299"
                        y3="-2.01635"
                        z3="0.88293"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C13H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,14,12,13,10,11,5,6,9,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:34OOO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s6;s10;s11;s12s13;s2;s15;s5;s7;s7;s7;s8;s8;s8;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/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-23050.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=000298854.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298854</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 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="34">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 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="34">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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">4 24 9 15 9 5 6 7 8 9 17 10 11 18 19 20 21 22 23 12 25 13 26 14 27 14 28 29 16 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4355 0.9939 1.369 1.4652 1.2133 1.5662 1.5224 1.5312 1.5277 1.5159 1.1206 1.4028 1.4013 1.097 1.0999 1.0935 1.0992 1.0956 1.1009 1.3973 1.088 1.3977 1.0942 1.3989 1.0884 1.3981 1.0887 1.0881 1.5138 1.1054 1.1045 1.0967 1.1006 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 9 1 1 1 5 5 6 4 4 4 8 8 9 4 4 10 4 4 4 18 18 19 5 5 5 21 21 22 2 2 3 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 16 16 30 15 15 15 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">24 15 5 6 7 6 7 7 8 9 17 9 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 3 5 5 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 16 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">110.574 118.3928 109.1719 105.6812 108.6137 110.4738 111.3176 111.3874 111.2518 110.2105 108.8456 108.3066 109.2178 108.9732 120.0633 120.2159 119.7201 111.9231 110.0084 112.7239 106.3878 108.1189 107.3798 110.736 111.9948 111.1495 107.6608 106.5795 108.5008 122.3139 109.2638 128.4219 120.0008 120.4252 119.5736 120.087 119.4103 120.5024 120.1971 119.8469 119.9559 120.1501 119.7864 120.0635 119.8446 120.0503 120.105 109.8546 100.6974 108.4588 113.3654 112.7096 110.9996 111.4234 111.1646 111.6547 107.3623 107.7219 107.2944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">24 24 24 15 15 9 9 9 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 4 9 9 9 17 17 17 4 4 8 8 17 17 4 4 11 11 4 4 10 10 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 28 2 2 2 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 4 4 9 9 15 15 15 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">5 6 7 3 5 16 30 31 8 9 17 8 9 17 8 9 17 10 11 10 11 10 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-57.5458 -176.3778 64.0034 -0.3892 179.397 77.4947 -162.6818 -46.096 -55.786 64.3666 -176.1788 60.0161 -179.8313 -60.3767 -175.6822 -55.5295 63.925 -178.2681 1.4132 63.768 -116.5507 -60.4938 119.1876 -55.7988 62.2496 -177.9392 64.4274 -177.5242 -57.713 -171.788 -53.7396 66.0716 -64.7167 175.0993 53.5519 174.0108 53.8269 -67.7205 55.4563 -64.7277 173.7249 143.0845 -37.1462 -95.0022 84.7671 23.7074 -156.5232 179.8056 0.0086 0.1226 -179.6743 -179.7521 0.0656 -0.0697 179.7481 -0.0688 -179.9863 179.7299 -0.1876 -0.0374 179.901 -179.8531 0.0853 -0.0383 -179.9518 179.879 -0.0344 0.0915 -179.9951 -179.8467 0.0667 171.4525 -68.8344 50.9481 59.676 179.3891 -60.8284 -67.48 52.2331 172.0156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">183</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 44346 LenC2= 8048 LenP2D= 26581.</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= 196 RedAO= T EigKep= 8.89D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 13 out of a maximum of 183</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="96">0.00138 0.00324 0.00375 0.00422 0.00480 0.00660 0.00823 0.01419 0.01861 0.02069 0.02075 0.02089 0.02096 0.02107 0.02109 0.02113 0.02116 0.02117 0.04139 0.04403 0.04952 0.05113 0.05526 0.05572 0.05605 0.05650 0.05715 0.05750 0.05791 0.05894 0.06157 0.07744 0.07929 0.11733 0.13770 0.14830 0.15757 0.15933 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16010 0.16021 0.16029 0.16079 0.16170 0.16516 0.17431 0.17567 0.19051 0.19417 0.21079 0.21999 0.22031 0.23595 0.23741 0.25189 0.26312 0.27701 0.28297 0.29408 0.30237 0.30975 0.31425 0.31654 0.33107 0.33240 0.33564 0.33634 0.33744 0.33858 0.34007 0.34062 0.34090 0.34213 0.34360 0.34488 0.34971 0.35011 0.35040 0.35140 0.36186 0.38734 0.41248 0.41654 0.42441 0.45493 0.45793 0.45936 0.48208 0.49244 0.54233 0.87940</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.03981439D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108967 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000066 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">2.78058 1.88943 2.61866 2.83891 2.38829 2.98782 2.90320 2.93279 2.93624 2.87822 2.08681 2.68158 2.67480 2.08888 2.08384 2.08804 2.08391 2.08681 2.08484 2.66854 2.07394 2.67164 2.06515 2.67339 2.07122 2.67107 2.07145 2.07105 2.89165 2.08139 2.08586 2.08962 2.08406 2.08536 1.86305 2.04283 1.90940 1.86966 1.90520 1.91705 1.93772 1.92347 1.95849 1.92545 1.90217 1.89640 1.90096 1.87855 2.10174 2.10585 2.07557 1.93652 1.90072 1.95225 1.88828 1.89344 1.89107 1.91401 1.93470 1.92619 1.89383 1.88865 1.90557 2.14302 1.95566 2.18426 2.10624 2.09965 2.07729 2.10186 2.06343 2.11790 2.09677 2.09078 2.09563 2.10180 2.08788 2.09350 2.08412 2.09813 2.10094 1.92814 1.80418 1.89226 1.95941 1.94631 1.92754 1.91267 1.93435 1.93753 1.88673 1.88829 1.90298 -0.88216 -2.95932 1.24136 -0.00952 3.10908 1.52861 -2.65499 -0.60900 -1.02664 1.09062 -3.13359 1.02093 3.13819 -1.08603 -3.13044 -1.01318 1.04579 -3.12444 0.00938 1.08654 -2.06282 -1.05373 2.08009 -1.06289 1.01367 3.10333 1.04339 3.11995 -1.07357 -3.11171 -1.03515 1.05451 -1.10257 3.08988 0.97647 3.04676 0.95603 -1.15739 1.00508 -1.08566 3.08411 2.43396 -0.73127 -1.69544 1.42251 0.36053 -2.80471 3.13660 -0.00129 0.00265 -3.13525 -3.13307 0.00559 0.00087 3.13953 -0.00366 3.14088 3.13428 -0.00437 -0.00339 3.13832 3.14123 -0.00025 0.00113 -3.13892 3.13977 -0.00028 0.00238 -3.14076 -3.13933 0.00071 3.06158 -1.14074 0.97680 1.05774 3.13861 -1.02704 -1.11596 0.96490 3.08244</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">-0.00004 0.00001 0.00008 -0.00008 0.00000 0.00008 -0.00003 -0.00003 -0.00003 -0.00012 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00007 -0.00007 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00006 -0.00001 -0.00010 -0.00001 0.00008 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00009 0.00000 0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00015 -0.00006 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 0.00002 -0.00004 0.00007 -0.00005 0.00006 0.00002 0.00002 -0.00005 0.00018 0.00010 -0.00123 -0.00125 -0.00128 -0.00010 -0.00007 -0.00013 -0.00011 -0.00008 -0.00013 -0.00004 -0.00001 -0.00006 0.00009 0.00015 0.00012 0.00019 0.00011 0.00017 -0.00017 -0.00016 -0.00016 -0.00025 -0.00024 -0.00024 -0.00021 -0.00020 -0.00020 -0.00011 -0.00011 -0.00010 -0.00004 -0.00004 -0.00002 -0.00011 -0.00011 -0.00009 -0.00011 -0.00019 -0.00013 -0.00021 -0.00005 -0.00013 0.00007 0.00004 0.00001 -0.00002 -0.00006 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00054 -0.00048 -0.00042 -0.00053 -0.00047 -0.00041 -0.00046 -0.00040 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">0.00001 -0.00001 -0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00003 0.00003 -0.00005 0.00001 -0.00001 -0.00006 0.00003 -0.00004 0.00002 -0.00002 0.00007 -0.00002 0.00002 0.00000 0.00004 -0.00007 0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00003 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00028 0.00033 0.00031 0.00008 0.00013 -0.00054 -0.00053 -0.00054 0.00006 0.00007 0.00015 0.00006 0.00007 0.00015 0.00003 0.00003 0.00012 0.00004 -0.00003 0.00007 0.00000 0.00009 0.00002 -0.00017 -0.00024 -0.00026 -0.00016 -0.00023 -0.00025 -0.00022 -0.00029 -0.00031 0.00007 0.00006 0.00006 0.00005 0.00004 0.00005 -0.00004 -0.00004 -0.00004 -0.00039 -0.00035 -0.00043 -0.00038 -0.00041 -0.00036 -0.00008 -0.00004 -0.00001 0.00002 0.00007 0.00007 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00007 0.00006 0.00006 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">-0.00003 0.00001 0.00002 -0.00008 -0.00002 0.00006 -0.00006 -0.00002 -0.00002 -0.00013 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00005 -0.00005 0.00004 0.00002 -0.00003 -0.00002 0.00005 -0.00007 -0.00006 -0.00005 0.00010 0.00001 0.00008 -0.00002 0.00002 0.00000 0.00005 -0.00008 0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00015 -0.00011 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00005 -0.00006 0.00005 0.00030 0.00035 0.00026 0.00026 0.00023 -0.00176 -0.00177 -0.00182 -0.00004 0.00000 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00005 0.00013 0.00012 0.00019 0.00019 0.00020 0.00019 -0.00034 -0.00040 -0.00043 -0.00041 -0.00047 -0.00050 -0.00043 -0.00048 -0.00051 -0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00002 -0.00014 -0.00016 -0.00014 -0.00051 -0.00054 -0.00057 -0.00060 -0.00046 -0.00049 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00052 -0.00046 -0.00040 -0.00047 -0.00041 -0.00035 -0.00046 -0.00040 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">2.78055 1.88944 2.61869 2.83883 2.38828 2.98788 2.90314 2.93277 2.93622 2.87809 2.08683 2.68156 2.67480 2.08887 2.08384 2.08803 2.08391 2.08680 2.08484 2.66854 2.07393 2.67163 2.06515 2.67338 2.07122 2.67106 2.07145 2.07104 2.89168 2.08139 2.08587 2.08961 2.08404 2.08536 1.86307 2.04278 1.90934 1.86969 1.90522 1.91702 1.93770 1.92353 1.95842 1.92539 1.90211 1.89649 1.90097 1.87863 2.10172 2.10586 2.07557 1.93657 1.90064 1.95231 1.88825 1.89344 1.89106 1.91401 1.93471 1.92620 1.89383 1.88865 1.90555 2.14295 1.95568 2.18430 2.10624 2.09965 2.07729 2.10186 2.06343 2.11789 2.09677 2.09078 2.09563 2.10180 2.08788 2.09351 2.08412 2.09812 2.10094 1.92828 1.80408 1.89223 1.95940 1.94629 1.92756 1.91263 1.93438 1.93750 1.88678 1.88823 1.90303 -0.88186 -2.95896 1.24162 -0.00926 3.10931 1.52685 -2.65676 -0.61083 -1.02668 1.09062 -3.13357 1.02088 3.13817 -1.08601 -3.13045 -1.01316 1.04584 -3.12432 0.00950 1.08673 -2.06264 -1.05354 2.08028 -1.06323 1.01327 3.10290 1.04298 3.11948 -1.07407 -3.11214 -1.03564 1.05400 -1.10262 3.08983 0.97643 3.04677 0.95603 -1.15737 1.00493 -1.08581 3.08398 2.43345 -0.73181 -1.69601 1.42191 0.36007 -2.80519 3.13659 -0.00129 0.00264 -3.13524 -3.13306 0.00558 0.00087 3.13952 -0.00365 3.14089 3.13428 -0.00437 -0.00339 3.13831 3.14124 -0.00024 0.00111 -3.13893 3.13975 -0.00029 0.00239 -3.14076 -3.13932 0.00072 3.06106 -1.14120 0.97640 1.05727 3.13820 -1.02738 -1.11642 0.96450 3.08211</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">0.000032 0.000005 0.006304 0.001090</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">-3.091690e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">4 24 9 15 9 5 6 7 8 9 17 10 11 18 19 20 21 22 23 12 25 13 26 14 27 14 28 29 16 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4714 0.9998 1.3857 1.5023 1.2638 1.5811 1.5363 1.552 1.5538 1.5231 1.1043 1.419 1.4154 1.1054 1.1027 1.1049 1.1028 1.1043 1.1033 1.4121 1.0975 1.4138 1.0928 1.4147 1.096 1.4135 1.0962 1.096 1.5302 1.1014 1.1038 1.1058 1.1028 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 9 1 1 1 5 5 6 4 4 4 8 8 9 4 4 10 4 4 4 18 18 19 5 5 5 21 21 22 2 2 3 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 2 16 16 30 15 15 15 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">24 15 5 6 7 6 7 7 8 9 17 9 17 17 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 3 5 5 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 16 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">106.7451 117.0457 109.4005 107.1235 109.1599 109.8391 111.0232 110.2068 112.2133 110.32 108.986 108.6555 108.9171 107.633 120.4209 120.6562 118.9215 110.9542 108.9033 111.8555 108.1902 108.4859 108.3504 109.6644 110.85 110.3628 108.5082 108.2118 109.1814 122.7858 112.0511 125.1486 120.6787 120.3012 119.0198 120.4277 118.2256 121.3465 120.136 119.7929 120.071 120.4245 119.6267 119.9488 119.4112 120.214 120.3747 110.4741 103.3721 108.4184 112.2661 111.5153 110.4401 109.5877 110.83 111.0121 108.1018 108.1911 109.0328</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">24 24 24 15 15 9 9 9 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 4 4 4 9 9 9 17 17 17 4 4 8 8 17 17 4 4 11 11 4 4 10 10 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 28 2 2 2 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">4 4 4 9 9 15 15 15 5 5 5 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">5 6 7 3 5 16 30 31 8 9 17 8 9 17 8 9 17 10 11 10 11 10 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-50.5442 -169.5564 71.1245 -0.5455 178.137 87.5831 -152.1196 -34.8934 -58.8221 62.4881 -179.5417 58.4947 179.8049 -62.2249 -179.3611 -58.0509 59.9193 -179.0174 0.5375 62.254 -118.1911 -60.3745 119.1804 -60.8992 58.0788 177.8077 59.782 178.76 -61.5111 -178.2879 -59.31 60.419 -63.1728 177.037 55.9473 174.5664 54.7763 -66.3135 57.5866 -62.2036 176.7067 139.4557 -41.899 -97.1414 81.5039 20.6569 -160.6978 179.7142 -0.074 0.1516 -179.6365 -179.5118 0.3202 0.0497 179.8817 -0.2098 179.959 179.581 -0.2502 -0.1942 179.8123 179.9791 -0.0143 0.0645 -179.8469 179.8953 -0.0161 0.1362 -179.9525 -179.8704 0.0409 175.4155 -65.3595 55.9666 60.6041 179.8291 -58.8448 -63.94 55.2849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.159277"
                                 y3="1.652518"
                                 z3="0.885181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.01017"
                                 y3="-0.640762"
                                 z3="-0.875099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.612523"
                                 y3="1.184373"
                                 z3="0.402567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.183724"
                                 y3="0.246066"
                                 z3="0.599043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.746184"
                                 y3="-0.04562"
                                 z3="-0.626939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.631425"
                                 y3="-0.079492"
                                 z3="0.258673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.281723"
                                 y3="-0.514157"
                                 z3="1.844078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.344893"
                                 y3="0.794011"
                                 z3="-1.83846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.186346"
                                 y3="0.276571"
                                 z3="-0.280255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.003924"
                                 y3="-1.398989"
                                 z3="-0.038162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.598294"
                                 y3="0.93468"
                                 z3="0.246867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.333855"
                                 y3="-1.697013"
                                 z3="-0.346422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.927636"
                                 y3="0.631885"
                                 z3="-0.06094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.297457"
                                 y3="-0.683047"
                                 z3="-0.35882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.456309"
                                 y3="-0.507705"
                                 z3="-0.680863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.839338"
                                 y3="-1.014785"
                                 z3="0.69312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.668967"
                                 y3="-1.132328"
                                 z3="-0.889376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.270486"
                                 y3="-0.18024"
                                 z3="2.182051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.410331"
                                 y3="-0.329066"
                                 z3="2.678651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.323093"
                                 y3="-1.595649"
                                 z3="1.687766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.658325"
                                 y3="0.514788"
                                 z3="-2.190436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.039151"
                                 y3="0.663914"
                                 z3="-2.675996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.301783"
                                 y3="1.864102"
                                 z3="-1.58343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.770226"
                                 y3="1.956903"
                                 z3="1.061817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.26363"
                                 y3="-2.196229"
                                 z3="-0.02716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.302952"
                                 y3="1.961367"
                                 z3="0.483212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.62013"
                                 y3="-2.721632"
                                 z3="-0.576111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.675139"
                                 y3="1.423385"
                                 z3="-0.067106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.33258"
                                 y3="-0.917942"
                                 z3="-0.598432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.833108"
                                 y3="-1.142887"
                                 z3="-1.503336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.734438"
                                 y3="0.549541"
                                 z3="-0.837995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.928355"
                                 y3="-1.068484"
                                 z3="0.811062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.455795"
                                 y3="-0.351027"
                                 z3="1.482818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.432992"
                                 y3="-2.016352"
                                 z3="0.882931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,14,12,13,10,11,5,6,9,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:34OOO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s6;s10;s11;s12s13;s2;s15;s5;s7;s7;s7;s8;s8;s8;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.289885 0.000000 2.852184 2.263111 0.000000 1.435472 3.627743 2.956014 0.000000 2.447456 2.354020 2.460891 1.566155 0.000000 2.357878 4.810911 4.430480 1.522392 2.537416 0.000000 2.410072 3.854137 3.224219 1.531239 2.557572 2.522415 0.000000 2.899904 3.176529 3.211967 2.553645 1.527677 3.011114 3.908501 0.000000 2.958618 1.368950 1.213251 2.528107 1.515936 3.872028 2.960681 2.467123 0.000000 3.683338 5.139699 5.308445 2.534830 3.121115 1.402832 3.090297 3.683377 4.519344 0.000000 2.621362 5.932596 5.219119 2.535422 3.593057 1.401257 3.597876 3.609810 4.858369 2.424980 0.000000 4.776416 6.453047 6.650021 3.820050 4.410500 2.425032 4.389743 4.686637 5.862766 1.397340 2.796221 0.000000 4.017134 7.100397 6.579800 3.821166 4.756465 2.425035 4.760379 4.630374 6.128223 2.797434 1.397705 2.420298 0.000000 4.911918 7.325964 7.198249 4.324760 5.090827 2.802375 5.084307 5.091409 6.554902 2.423982 2.423025 1.398860 1.398051 0.000000 5.331294 1.465179 2.726994 4.871985 3.739179 6.174674 4.878784 4.465225 2.434812 6.553019 7.260068 7.887519 8.483720 8.761443 0.000000 5.668999 2.438249 3.143155 5.179744 4.408599 6.552426 4.727281 5.466322 3.106996 6.892940 7.701813 8.267235 8.952093 9.203133 1.513826 0.000000 3.404469 2.392294 3.288408 2.200555 1.120611 2.778180 2.829110 2.171766 2.158347 2.817804 4.029710 4.078756 4.992746 5.014849 3.844163 4.462074 0.000000 2.661784 3.547499 2.613388 2.191433 2.860671 3.482904 1.096986 4.239150 2.666538 4.139620 4.467151 5.467516 5.719356 6.140914 4.295693 3.956019 3.271385 0.000000 2.684444 4.942279 4.075378 2.169538 3.513516 2.722067 1.099868 4.715502 3.983046 3.326462 3.506823 4.423724 4.560726 4.945835 5.916285 5.654341 3.813257 1.758950 0.000000 3.380446 3.834119 3.823839 2.198658 2.817704 2.856778 1.093513 4.259721 3.293938 2.903879 4.124713 4.185865 5.107698 5.135255 4.886461 4.660815 2.641204 1.773486 1.767483 0.000000 3.317062 4.064882 4.227346 2.842297 2.175138 2.701523 4.268457 1.099227 3.434777 3.178909 3.143284 3.930765 3.903442 4.246517 5.429897 6.393652 2.483436 4.829288 4.947888 4.523005 0.000000 3.885299 2.971586 3.496273 3.520781 2.188128 4.036943 4.732084 1.095621 2.684337 4.524825 4.674125 5.488540 5.613245 5.971850 4.126768 5.348868 2.560377 4.936267 5.635535 4.965962 1.771844 0.000000 2.520195 3.756519 3.121816 2.759882 2.181606 3.302756 4.171850 1.100906 2.787489 4.283912 3.553063 5.237327 4.660935 5.398208 4.868283 5.836101 3.097600 4.392786 4.845867 4.761413 1.763778 1.782656 0.000000 0.993895 3.939144 2.103680 2.012745 2.619651 3.249596 2.637557 3.153543 2.574892 4.490866 3.613310 5.672541 5.008609 5.888035 4.764287 5.052182 3.655237 2.464257 3.038671 3.634882 3.833745 3.964264 2.688007 0.000000 4.106679 4.626429 5.161172 2.742833 3.004032 2.167383 2.952798 3.848336 4.252191 1.088002 3.414529 2.153364 3.885395 3.406439 5.999679 6.257862 2.368593 3.920022 3.396444 2.412334 3.520763 4.527643 4.621556 4.750889 0.000000 2.202796 6.070037 4.977160 2.728883 3.815450 2.160202 3.828932 3.709982 4.855432 3.413684 1.094154 3.890347 2.168691 3.417601 7.289650 7.740404 4.504137 4.499110 3.694327 4.582513 3.456267 4.778455 3.326427 3.127176 4.315817 0.000000 5.765940 6.955594 7.420286 4.690107 5.121359 3.410677 5.094577 5.447447 6.541553 2.156593 3.884593 1.088372 3.406763 2.159124 8.375041 8.722779 4.584798 6.163137 5.159521 4.684227 4.674692 6.130280 6.117602 6.621686 2.475982 4.978715 0.000000 4.620862 7.998595 7.306691 4.690698 5.644655 3.410127 5.654836 5.360460 6.959928 3.886132 2.156547 3.407924 1.088702 2.159814 9.353563 9.851289 5.980574 6.555973 5.366456 6.097251 4.633452 6.327418 5.221420 5.586690 4.974092 2.493902 4.307354 0.000000 5.964179 8.351937 8.279275 5.412909 6.141102 3.890524 6.135902 6.058230 7.619865 3.409583 3.409261 2.159945 2.159798 1.088149 9.797828 10.254043 6.012418 7.202484 5.942607 6.137803 5.141581 6.886036 6.360506 6.947331 4.303106 4.317293 2.487224 2.489246 0.000000 6.200259 1.992464 3.738931 5.614071 4.321460 6.784222 5.684680 4.899791 3.242859 6.996951 7.912347 8.267091 9.054334 9.213500 1.105394 2.200197 4.209172 5.215462 6.756106 5.543317 5.777182 4.362771 5.438870 5.718017 6.360726 8.031570 8.649244 9.952651 10.208362 0.000000 5.304181 2.095542 2.538608 5.132786 4.037937 6.490191 5.305812 4.508747 2.622663 7.059888 7.422548 8.389637 8.697248 9.128199 1.104452 2.191445 4.399929 4.653195 6.293441 5.517361 5.559874 4.128738 4.683180 4.615726 6.646317 7.298198 8.975966 9.481456 10.176234 1.821188 0.000000 6.668479 3.397336 4.029513 6.255438 5.474394 7.644182 5.767049 6.454758 4.123442 7.984451 8.776943 9.355392 10.039532 10.299729 2.169616 1.096700 5.527814 4.936024 6.649328 5.697848 7.409460 6.250207 6.781738 5.985160 7.327965 8.777351 9.789316 10.927702 11.349801 2.561550 2.600544 0.000000 5.066582 2.780926 2.630978 4.760537 4.278500 6.215023 4.192851 5.407542 2.941548 6.718599 7.276042 8.113966 8.580864 8.951050 2.169346 1.100592 4.536276 3.265622 5.010956 4.320916 6.355836 5.477161 5.618228 4.368890 6.196501 7.212977 8.664844 9.429992 10.023237 3.112318 2.504963 1.770433 0.000000 5.877886 2.647138 3.713421 5.149096 4.444777 6.396740 4.518122 5.658327 3.414369 6.531725 7.651938 7.870019 8.820666 8.918542 2.173019 1.097398 4.253288 3.880781 5.434089 4.209040 6.463263 5.600709 6.181242 5.406904 5.771666 7.832941 8.214560 9.782250 9.938176 2.572412 3.104233 1.771928 1.770224 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2922313 0.2657546 0.2585192</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.96148 -9.91964 -9.90303 -9.89769 -9.89703 -9.89578 -9.89553 -9.89437 -9.88783 -9.88303 -9.88068 -1.03848 -0.95736 -0.93130 -0.77916 -0.74480 -0.70995 -0.68498 -0.67123 -0.65405 -0.61443 -0.58007 -0.56666 -0.54156 -0.51404 -0.50037 -0.46774 -0.45746 -0.43583 -0.42807 -0.42541 -0.40878 -0.40584 -0.39695 -0.38589 -0.38057 -0.37269 -0.36646 -0.35763 -0.35081 -0.33885 -0.33669 -0.32694 -0.32014 -0.31796 -0.30664 -0.29949 -0.29746 -0.28797 -0.26682 -0.26331 -0.23585 -0.22342 -0.21751 -0.21006</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.04565 -0.03032 -0.02537 0.05945 0.07032 0.08644 0.09119 0.10066 0.10549 0.11303 0.11969 0.12425 0.12957 0.14143 0.14211 0.14730 0.15114 0.15793 0.16172 0.17029 0.17426 0.18260 0.18529 0.18946 0.19360 0.19471 0.20255 0.21050 0.21736 0.22397 0.23030 0.23360 0.24511 0.25763 0.26189 0.26940 0.27789 0.28421 0.29354 0.29876 0.30143 0.31028 0.31810 0.32291 0.33864 0.34823 0.36157 0.36874 0.38081 0.38284 0.38610 0.39294 0.40998 0.41746 0.42042 0.42573 0.43209 0.44490 0.45021 0.46313 0.46514 0.48017 0.49573 0.51414 0.52328 0.52835 0.54729 0.55740 0.57276 0.57466 0.61009 0.61514 0.63675 0.64588 0.65829 0.67658 0.68519 0.71525 0.75085 0.79106 0.80091 0.80478 0.83357 0.84582 0.86727 0.87534 0.89426 0.91275 0.91678 0.93302 0.94708 0.97002 0.97691 0.99897 1.03948 1.04908 1.06523 1.07307 1.07521 1.09617 1.10453 1.10990 1.13124 1.14318 1.14828 1.16104 1.17152 1.18377 1.22458 1.24435 1.25923 1.31373 1.32414 1.35510 1.39601 1.45098 1.52128 1.69913 1.76716 1.80406 22.32455 22.44841 22.48527 22.55694 22.57051 22.61256 22.61470 22.64361 22.66321 22.68092 22.70455 22.70564 22.80828 41.51499 41.56020 41.58491</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">1.13225 0.85952 0.93379 0.92708 1.12208 1.02375 1.32490 0.35301 0.29736 0.52010 1.13235 0.85929 0.95027 0.88123 1.01220 1.19830 1.23115 0.16927 0.38037 0.43146 1.13242 0.85925 0.96801 0.83972 1.27814 1.08891 1.05519 0.40404 0.28708 0.32672 1.17444 0.81382 0.74092 0.52777 0.90618 0.73478 0.88312 0.09049 -0.03575 0.01062 1.17428 0.81397 0.72401 0.61838 0.84036 0.92430 0.87795 0.05002 0.18717 0.02144 1.17436 0.81383 0.75453 0.41641 0.89780 0.92664 0.78023 -0.17105 -0.19912 0.20450 1.17420 0.81420 0.72482 0.70431 0.92936 0.91534 0.88887 0.22989 0.20750 0.17958 1.17419 0.81426 0.72337 0.70644 0.93256 0.91726 0.87882 0.22477 0.19279 0.16276 1.17458 0.81376 0.80616 0.25100 0.91663 0.78836 0.76200 0.04455 0.09325 0.11964 1.17433 0.81400 0.75033 0.52303 0.92977 0.92626 0.78385 0.12268 0.14135 0.23485 1.17436 0.81400 0.75183 0.55575 0.91401 0.95404 0.75961 0.00451 0.24884 0.22017 1.17438 0.81410 0.75389 0.52147 0.91735 0.93630 0.77027 -0.00185 0.13745 0.23972 1.17438 0.81410 0.75438 0.51699 0.92997 0.92724 0.76445 0.07629 0.03864 0.23229 1.17439 0.81414 0.75504 0.52253 0.93425 0.91611 0.77156 0.13786 -0.01718 0.23634 1.17441 0.81419 0.75269 0.59230 0.67162 0.98038 0.93778 0.05325 0.16942 0.11517 1.17419 0.81439 0.72776 0.67061 0.92947 0.93023 0.87683 0.21906 0.21023 0.13159 0.50631 0.24391 0.51363 0.25700 0.50932 0.23937 0.51563 0.27145 0.51045 0.23867 0.51397 0.26081 0.50738 0.25352 0.47162 0.15830 0.52157 0.24868 0.50972 0.19223 0.52024 0.25284 0.51985 0.25150 0.51990 0.25061 0.51489 0.26258 0.51169 0.26118 0.51040 0.26453 0.50907 0.23584 0.51051 0.25999</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1716 -2.0413 -0.8183</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0907</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1205 -95.0341 -97.8174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7685 0.7253 -1.6409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2035 -3.7101 -6.4934 -2.7685 0.7253 -1.6409</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.0099 12.8436 2.8549 -20.2834 -8.6342 -17.5900 4.9370 9.1953 -2.6060 -6.6730</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4068.8027 -634.9865 -595.6066 -78.4334 -4.1943 18.7667 5.5822 -17.4069 -2.5128 -864.2479 -909.5664 -219.0613 8.2030 6.2048 3.3551</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.122968"
                                 y3="1.701673"
                                 z3="0.907952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.047265"
                                 y3="-0.691577"
                                 z3="-0.828875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.580951"
                                 y3="1.284679"
                                 z3="0.307435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.192869"
                                 y3="0.263814"
                                 z3="0.60341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.726876"
                                 y3="-0.054428"
                                 z3="-0.64263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.657059"
                                 y3="-0.056442"
                                 z3="0.266023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.258999"
                                 y3="-0.543344"
                                 z3="1.849568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.308166"
                                 y3="0.752009"
                                 z3="-1.90303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.181298"
                                 y3="0.263905"
                                 z3="-0.321506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.047186"
                                 y3="-1.38279"
                                 z3="-0.053731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.639829"
                                 y3="0.962136"
                                 z3="0.277826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.392583"
                                 y3="-1.684356"
                                 z3="-0.358828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.987714"
                                 y3="0.660105"
                                 z3="-0.023396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.370497"
                                 y3="-0.662185"
                                 z3="-0.344214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.516652"
                                 y3="-0.464921"
                                 z3="-0.613474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.957788"
                                 y3="-1.052696"
                                 z3="0.728698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.662916"
                                 y3="-1.133121"
                                 z3="-0.87021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.302149"
                                 y3="-0.299175"
                                 z3="2.121785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.389876"
                                 y3="-0.278909"
                                 z3="2.701056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.186498"
                                 y3="-1.633139"
                                 z3="1.682255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.710744"
                                 y3="0.46092"
                                 z3="-2.208262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.996217"
                                 y3="0.552928"
                                 z3="-2.743516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.306815"
                                 y3="1.833298"
                                 z3="-1.683996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.847082"
                                 y3="1.93901"
                                 z3="0.956572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.30492"
                                 y3="-2.191123"
                                 z3="-0.063748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.327212"
                                 y3="1.979096"
                                 z3="0.527509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.677748"
                                 y3="-2.713758"
                                 z3="-0.604441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.738583"
                                 y3="1.458553"
                                 z3="-0.007375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.415469"
                                 y3="-0.895259"
                                 z3="-0.578347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.981957"
                                 y3="-0.980833"
                                 z3="-1.468144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.713341"
                                 y3="0.620003"
                                 z3="-0.664528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.053739"
                                 y3="-0.9515"
                                 z3="0.83545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.480999"
                                 y3="-0.517539"
                                 z3="1.566872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.702749"
                                 y3="-2.124337"
                                 z3="0.794338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,14,12,13,10,11,5,6,9,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:34OOO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s6;s10;s11;s12s13;s2;s15;s5;s7;s7;s7;s8;s8;s8;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.335273 0.000000 2.801015 2.326851 0.000000 1.471418 3.669152 2.970495 0.000000 2.492074 2.413472 2.476575 1.581084 0.000000 2.420016 4.871638 4.445340 1.536309 2.551235 0.000000 2.464273 3.869167 3.333362 1.551966 2.582441 2.532976 0.000000 2.998226 3.277257 3.214879 2.602233 1.553791 3.036527 3.970183 0.000000 2.981340 1.385738 1.263831 2.547967 1.523089 3.896254 3.010058 2.499617 0.000000 3.760500 5.199236 5.354016 2.565470 3.131576 1.419028 3.105754 3.677629 4.545699 0.000000 2.697881 6.025163 5.230818 2.565399 3.635292 1.415443 3.624920 3.673005 4.908155 2.441277 0.000000 4.874455 6.532855 6.703893 3.867744 4.439274 2.460201 4.417349 4.692119 5.904681 1.412133 2.824161 0.000000 4.109566 7.208798 6.606580 3.866624 4.808468 2.455434 4.794878 4.689995 6.188905 2.817799 1.413772 2.441966 0.000000 5.019686 7.433637 7.248280 4.382699 5.142143 2.846412 5.124358 5.130277 6.616961 2.449781 2.453684 1.414696 1.413470 0.000000 5.341811 1.502289 2.766968 4.918480 3.812054 6.249406 4.919384 4.566753 2.463801 6.651298 7.351608 8.006739 8.598728 8.893416 0.000000 5.782107 2.491293 3.360080 5.317721 4.558255 6.705429 4.857407 5.639321 3.247348 7.056261 7.873158 8.444548 9.139001 9.397901 1.530198 0.000000 3.437374 2.425240 3.303251 2.203487 1.104293 2.798669 2.812149 2.178596 2.135004 2.841412 4.076299 4.124614 5.055800 5.082686 3.919654 4.583547 0.000000 2.740027 3.450478 2.726865 2.203973 2.834225 3.501383 1.105388 4.276930 2.656997 4.138253 4.531036 5.487502 5.788322 6.196116 4.223996 3.983990 3.171139 0.000000 2.684989 4.944153 4.123110 2.175656 3.532388 2.754021 1.102722 4.769451 4.005180 3.399130 3.531929 4.511588 4.609645 5.026522 5.924080 5.752082 3.819947 1.788551 0.000000 3.437482 3.921262 4.017112 2.215007 2.861718 2.808984 1.104945 4.307900 3.404858 2.840012 4.086074 4.120494 5.058880 5.080900 5.038386 4.900141 2.644253 1.793689 1.790000 0.000000 3.405252 4.165764 4.224047 2.865754 2.187130 2.699122 4.291263 1.102759 3.458694 3.134860 3.186412 3.900625 3.943583 4.257914 5.543122 6.561175 2.493651 4.835162 4.975109 4.508465 0.000000 3.988158 3.069436 3.514988 3.563625 2.203440 4.058143 4.779301 1.104293 2.711840 4.499361 4.745186 5.473001 5.678918 6.002897 4.238698 5.507117 2.542268 4.948821 5.679487 5.002198 1.791278 0.000000 2.630633 3.823126 3.072210 2.818721 2.196453 3.351192 4.258731 1.103252 2.798760 4.306078 3.645597 5.274041 4.751521 5.468062 4.914322 5.981773 3.096563 4.474606 4.916856 4.833457 1.787094 1.799223 0.000000 0.999845 3.866344 1.963627 2.003122 2.558455 3.275577 2.702843 3.142726 2.493911 4.520161 3.684227 5.730080 5.096193 5.973390 4.659364 5.089217 3.578972 2.564036 3.080982 3.704488 3.824624 3.953999 2.697343 0.000000 4.182712 4.666430 5.226756 2.776415 3.004791 2.188519 2.970152 3.827145 4.271688 1.097479 3.441177 2.168460 3.915165 3.437161 6.096940 6.414476 2.375317 3.892664 3.483965 2.363093 3.461982 4.472830 4.628052 4.767616 0.000000 2.253972 6.152826 4.961926 2.739228 3.851220 2.158911 3.846951 3.789258 4.897893 3.423234 1.092831 3.916822 2.191004 3.451272 7.356190 7.893254 4.536560 4.572144 3.684585 4.549771 3.521685 4.876344 3.442398 3.203411 4.334212 0.000000 5.866842 7.026051 7.482669 4.740172 5.145310 3.449960 5.121605 5.439245 6.578370 2.175659 3.920187 1.096044 3.437535 2.180957 8.497385 8.894317 4.627138 6.169433 5.259744 4.618346 4.631839 6.090389 6.141490 6.675260 2.489138 5.012798 0.000000 4.711775 8.118950 7.328363 4.739618 5.706479 3.444669 5.694880 5.437130 7.029268 3.913949 2.175439 3.437021 1.096166 2.178641 9.472406 10.043295 6.052888 6.641790 5.409771 6.055562 4.697091 6.418298 5.329871 5.688557 5.011323 2.524238 4.346267 0.000000 6.079778 8.468891 8.335434 5.478645 6.199962 3.942362 6.182087 6.101498 7.688985 3.443579 3.447771 2.182413 2.183029 1.095950 9.941502 10.456462 6.090035 7.264463 6.032491 6.085789 5.160454 6.920616 6.435217 7.043337 4.340585 4.361441 2.515410 2.514879 0.000000 6.237141 2.058001 3.748340 5.711331 4.432314 6.923753 5.788345 5.003617 3.272284 7.181294 8.056994 8.476936 9.232278 9.425134 1.101424 2.198150 4.362892 5.185868 6.836045 5.774681 5.918891 4.457030 5.461033 5.612657 6.554537 8.134356 8.873528 10.127850 10.435781 0.000000 5.199287 2.126749 2.435897 5.079904 4.043172 6.473445 5.245494 4.577868 2.579867 7.077356 7.421199 8.432646 8.724736 9.179473 1.103790 2.190606 4.418336 4.499406 6.178836 5.574616 5.641730 4.259542 4.682827 4.394963 6.669545 7.268938 9.029283 9.511775 10.241886 1.811251 0.000000 6.722819 3.446219 4.164079 6.367962 5.600440 7.783429 5.896951 6.588841 4.220374 8.160983 8.919141 9.549679 10.206158 10.494761 2.167666 1.105778 5.657140 4.965661 6.741887 5.967095 7.550983 6.375800 6.865118 5.956425 7.516322 8.883893 9.994032 11.090217 11.556154 2.540890 2.552689 0.000000 5.153212 2.797407 2.905916 4.835681 4.380618 6.291309 4.231533 5.573554 3.076565 6.781756 7.386289 8.189205 8.696833 9.056609 2.181272 1.102840 4.571222 3.234300 5.006869 4.438537 6.493321 5.645267 5.789507 4.428595 6.239926 7.325653 8.723711 9.559492 10.133346 3.110775 2.515378 1.787963 0.000000 6.159449 2.725482 4.044811 5.450394 4.707119 6.708388 4.833215 5.904365 3.647812 6.843299 7.981639 8.188882 9.162203 9.260561 2.184085 1.103525 4.480345 4.081349 5.742474 4.628844 6.708582 5.781223 6.413210 5.603863 6.069009 8.144306 8.516851 10.130084 10.284611 2.550369 3.108023 1.789528 1.796603 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2616776 0.2582695 0.2509563</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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 8778 NPrTT= 44346 LenC2= 8030 LenP2D= 26430.</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= 196 RedAO= T EigKep= 9.58D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 192 193 193 193 193 MxSgAt= 34 MxSgA2= 34.</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">-730.543916789147</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.600631547888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056714758742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.812799942778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212168394890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-729.949011265171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.863788677607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.813252118917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.864240853747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.909872458209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096620339292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.910805787824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000933329615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911098983915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293196091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911124549629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025565713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911126651798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002102169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911266789215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140137417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911267043078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911267002194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911267110432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911267121061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911267121849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911267121878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.911267121905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-730.911267122</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.280527352865e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.980742126478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.384239527698e+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=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   939524096 MDV=   753017408</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017408 LenY=   752978551</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.54366431e-01 -8.03097151e-01 -3.21961154e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 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">-0.000176808 0.026363073 0.005926506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007210271 -0.013917913 -0.011454383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018169414 0.056399677 0.038775422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003363818 -0.004607322 -0.000849509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005182645 -0.010647230 0.002139245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009347997 0.000089750 0.002028292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002171021 -0.004427141 0.009671352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006461828 0.007187441 -0.009559743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023386039 -0.047483731 -0.031068166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002784936 -0.003221094 -0.000146557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001139988 0.012456484 0.002284528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001955503 -0.009845405 -0.002184421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006075348 0.005527598 -0.000117254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010684153 -0.002214883 -0.002441680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006048431 -0.001595643 -0.009331712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044415 0.000260594 0.010600721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003536023 0.009836003 0.002516867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005640786 0.001751482 -0.000993290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003158908 0.001087139 0.000599714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235760 -0.007667236 -0.002021983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002518670 -0.002138560 -0.000300380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004359772 -0.001652148 -0.003708002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001141482 0.001630658 0.001692741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001566314 -0.003658509 -0.000862527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004012061 -0.004607800 0.000147009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431503 -0.002201842 -0.000065552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001473219 -0.004956391 -0.001121062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003508589 0.003533002 -0.000086961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005167559 -0.001398626 -0.001233823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006120121 0.003078516 0.003316193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003093525 -0.000414887 0.000716958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005813128 0.000011762 -0.000988535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000381806 0.002266097 0.000157015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001337107 -0.004822915 -0.002037020</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056399677</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010731571</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">1</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">-730.921891827021</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921904517559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012690538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921904437239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921904578604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921904582418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921904585184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921904585644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921904585610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-730.921904586</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.272552023217e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.950041272163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.369373287986e+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=190329277.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136218 IEndB=      136218 NGot=   939524096 MDV=   753017408</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017408 LenY=   752978551</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=  19306 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"/>
                  </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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-18.818086 -18.774723 -18.741626 -10.039751 -9.967390 -9.965869 -9.926368 -9.908689 -9.902866 -9.902795 -9.902207 -9.900898 -9.899675 -9.892462 -9.889524 -9.884883 -1.019626 -0.942765 -0.916036 -0.773189 -0.741000 -0.708466 -0.683268 -0.667834 -0.650496 -0.611435 -0.578074 -0.563480 -0.540018 -0.513336 -0.499797 -0.463829 -0.454176 -0.435710 -0.425070 -0.419467 -0.407172 -0.404372 -0.396128 -0.382785 -0.377871 -0.368144 -0.365029 -0.357811 -0.350188 -0.338926 -0.337268 -0.328101 -0.324060 -0.316816 -0.305008 -0.301623 -0.298354 -0.290349 -0.269648 -0.266219 -0.236628 -0.221543 -0.216895 -0.208235 -0.059859 -0.034433 -0.029738 0.042005 0.067406 0.078728 0.088837 0.097473 0.097742 0.108986 0.117640 0.121933 0.128173 0.136451 0.138274 0.141254 0.149250 0.154810 0.155873 0.165680 0.170428 0.178144 0.180884 0.183105 0.187523 0.190610 0.192649 0.199723 0.211748 0.214340 0.225460 0.227875 0.240253 0.252433 0.258886 0.261598 0.271589 0.279803 0.286509 0.292957 0.297115 0.299681 0.310691 0.314251 0.331449 0.341876 0.350717 0.361480 0.369032 0.373837 0.378211 0.383568 0.403685 0.409245 0.412156 0.417780 0.423478 0.436769 0.441611 0.452970 0.460279 0.473281 0.484892 0.491273 0.512112 0.527479 0.532341 0.548305 0.552493 0.566522 0.600885 0.612625 0.624442 0.636536 0.644781 0.671658 0.679726 0.708959 0.734243 0.775624 0.794418 0.804506 0.825307 0.839168 0.852496 0.882426 0.892407 0.911285 0.917894 0.929055 0.946423 0.965540 0.974427 1.007546 1.028894 1.043669 1.062535 1.065344 1.073943 1.081010 1.084388 1.106263 1.114394 1.128391 1.144354 1.158344 1.168184 1.175662 1.216101 1.231953 1.260079 1.307518 1.316410 1.329665 1.382444 1.436331 1.511292 1.690149 1.746867 1.789965 22.318821 22.437091 22.480477 22.551569 22.564438 22.603312 22.607140 22.639302 22.650015 22.668696 22.691961 22.693815 22.787654 41.499825 41.548274 41.581394</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">29.115531 29.116953 29.117448 15.956185 15.960806 15.959537 15.956207 15.954137 15.956807 15.955537 15.954728 15.956135 15.955907 15.954432 15.956325 15.955243 2.479398 2.752259 2.518383 1.517195 1.541278 1.557339 1.533435 1.606617 1.495766 1.587109 1.465062 1.499031 1.455715 1.589544 1.618710 1.358172 1.128818 1.611252 1.400383 1.428787 1.688645 1.216098 1.327762 1.313582 1.377655 1.400477 1.272680 1.206812 1.152132 1.420808 1.215300 1.258303 1.296905 1.080841 1.434729 1.688490 1.519732 1.527934 2.206873 2.073457 2.392505 1.281064 1.358989 1.989655 2.296307 1.402690 1.434659 2.218088 1.403327 1.567207 1.094467 1.447860 1.420042 1.348119 1.385581 1.324580 1.129561 1.245287 0.995514 1.277859 1.188685 1.297645 1.453638 1.190245 1.227254 1.339107 1.325482 1.355539 1.261152 1.538055 1.330171 1.422697 1.527797 1.354765 1.115481 1.346345 1.327498 1.209231 1.444173 1.501688 1.428134 1.521657 1.539264 1.712137 1.430626 1.553385 1.520431 1.837612 1.673606 1.840042 2.000253 1.982254 2.120926 1.979393 1.814447 1.929667 2.058441 1.836540 2.017370 1.931647 2.054459 2.128513 2.229378 2.119495 1.947042 1.875036 2.562842 1.944247 1.835313 1.793251 1.922386 1.903718 1.882553 2.131929 2.238734 2.110433 2.627293 2.502887 2.438115 1.967359 2.189128 2.676614 2.862072 2.523825 2.745948 2.504121 2.735625 2.748307 2.740365 2.966528 2.759284 2.979267 2.958875 2.934057 2.885395 2.965281 2.945542 3.048035 2.799274 2.985452 2.837627 2.746715 2.738925 2.841988 2.600672 2.732084 2.746485 2.671213 2.638985 2.672399 2.721620 2.747361 2.748939 2.959888 2.966890 2.980237 2.741319 2.830472 2.872657 3.066372 2.941590 5.048091 5.331973 5.188020 57.408321 57.405611 57.405904 57.411817 57.406138 57.386234 57.400228 57.395689 57.393628 57.393275 57.387437 57.397518 57.382315 105.848687 105.840876 105.844461</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.272552023217D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2876.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T19:03:00.000+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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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="34">-0.493848 -0.245886 -0.239487 0.153612 -0.231889 0.401866 -0.768087 -0.727232 0.230083 -0.400453 -0.397121 -0.263080 -0.228731 -0.245031 -0.261211 -0.684351 0.249783 0.229370 0.251308 0.212922 0.250877 0.225219 0.239106 0.370079 0.229753 0.298052 0.226924 0.228647 0.229490 0.222531 0.227127 0.225066 0.255098 0.229494</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="55">-9.96587 -9.92637 -9.90869 -9.90287 -9.90279 -9.90221 -9.90090 -9.89968 -9.89246 -9.88952 -9.88488 -1.01963 -0.94276 -0.91604 -0.77319 -0.74100 -0.70847 -0.68327 -0.66783 -0.65050 -0.61143 -0.57807 -0.56348 -0.54002 -0.51334 -0.49980 -0.46383 -0.45418 -0.43571 -0.42507 -0.41947 -0.40717 -0.40437 -0.39613 -0.38278 -0.37787 -0.36814 -0.36503 -0.35781 -0.35019 -0.33893 -0.33727 -0.32810 -0.32406 -0.31682 -0.30501 -0.30162 -0.29835 -0.29035 -0.26965 -0.26622 -0.23663 -0.22154 -0.21690 -0.20823</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.05986 -0.03443 -0.02974 0.04201 0.06741 0.07873 0.08884 0.09747 0.09774 0.10899 0.11764 0.12193 0.12817 0.13645 0.13827 0.14125 0.14925 0.15481 0.15587 0.16568 0.17043 0.17814 0.18088 0.18310 0.18752 0.19061 0.19265 0.19972 0.21175 0.21434 0.22546 0.22788 0.24025 0.25243 0.25889 0.26160 0.27159 0.27980 0.28651 0.29296 0.29711 0.29968 0.31069 0.31425 0.33145 0.34188 0.35072 0.36148 0.36903 0.37384 0.37821 0.38357 0.40368 0.40924 0.41216 0.41778 0.42348 0.43677 0.44161 0.45297 0.46028 0.47328 0.48489 0.49127 0.51211 0.52748 0.53234 0.54831 0.55249 0.56652 0.60088 0.61262 0.62444 0.63654 0.64478 0.67166 0.67973 0.70896 0.73424 0.77562 0.79442 0.80451 0.82531 0.83917 0.85250 0.88243 0.89241 0.91129 0.91789 0.92906 0.94642 0.96554 0.97443 1.00755 1.02889 1.04367 1.06254 1.06534 1.07394 1.08101 1.08439 1.10626 1.11439 1.12839 1.14435 1.15834 1.16818 1.17566 1.21610 1.23195 1.26008 1.30752 1.31641 1.32966 1.38244 1.43633 1.51129 1.69015 1.74687 1.78997 22.31882 22.43709 22.48048 22.55157 22.56444 22.60331 22.60714 22.63930 22.65002 22.66870 22.69196 22.69381 22.78765 41.49983 41.54827 41.58139</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="196">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-18.81809 -18.77472 -18.74163 -10.03975 -9.96739 -9.96587 -9.92637 -9.90869 -9.90287 -9.90279 -9.90221 -9.90090 -9.89968 -9.89246 -9.88952 -9.88488 -1.01963 -0.94276 -0.91604 -0.77319 -0.74100 -0.70847 -0.68327 -0.66783 -0.65050 -0.61143 -0.57807 -0.56348 -0.54002 -0.51334 -0.49980 -0.46383 -0.45418 -0.43571 -0.42507 -0.41947 -0.40717 -0.40437 -0.39613 -0.38278 -0.37787 -0.36814 -0.36503 -0.35781 -0.35019 -0.33893 -0.33727 -0.32810 -0.32406 -0.31682 -0.30501 -0.30162 -0.29835 -0.29035 -0.26965 -0.26622 -0.23663 -0.22154 -0.21690 -0.20823 -0.05986 -0.03443 -0.02974 0.04201 0.06741 0.07873 0.08884 0.09747 0.09774 0.10899 0.11764 0.12193 0.12817 0.13645 0.13827 0.14125 0.14925 0.15481 0.15587 0.16568 0.17043 0.17814 0.18088 0.18310 0.18752 0.19061 0.19265 0.19972 0.21175 0.21434 0.22546 0.22788 0.24025 0.25243 0.25889 0.26160 0.27159 0.27980 0.28651 0.29296 0.29711 0.29968 0.31069 0.31425 0.33145 0.34188 0.35072 0.36148 0.36903 0.37384 0.37821 0.38357 0.40368 0.40924 0.41216 0.41778 0.42348 0.43677 0.44161 0.45297 0.46028 0.47328 0.48489 0.49127 0.51211 0.52748 0.53234 0.54831 0.55249 0.56652 0.60088 0.61262 0.62444 0.63654 0.64478 0.67166 0.67973 0.70896 0.73424 0.77562 0.79442 0.80451 0.82531 0.83917 0.85250 0.88243 0.89241 0.91129 0.91789 0.92906 0.94642 0.96554 0.97443 1.00755 1.02889 1.04367 1.06254 1.06534 1.07394 1.08101 1.08439 1.10626 1.11439 1.12839 1.14435 1.15834 1.16818 1.17566 1.21610 1.23195 1.26008 1.30752 1.31641 1.32966 1.38244 1.43633 1.51129 1.69015 1.74687 1.78997 22.31882 22.43709 22.48048 22.55157 22.56444 22.60331 22.60714 22.63930 22.65002 22.66870 22.69196 22.69381 22.78765 41.49983 41.54827 41.58139</array>
                        <matrix cols="196"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="196">0.00000 0.00000 0.58058 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00527 -0.03074 -0.11870 0.02344 0.02889 0.02053 0.01091 0.00418 0.01520 -0.00460 -0.01058 0.00714 0.00427 -0.01080 0.00110 0.01070 0.00720 -0.00344 -0.01455 -0.00825 0.01801 0.00240 -0.00082 -0.00577 -0.00182 -0.01446 -0.00410 0.01423 0.00725 -0.00505 0.00636 0.00009 -0.01653 0.00077 0.00760 0.01046 0.01536 0.00578 -0.01375 0.02680 0.01303 -0.00106 0.00026 -0.00044 0.00062 -0.00054 -0.00015 -0.00350 -0.03393 -0.03306 -0.00559 -0.02132 -0.00888 0.01364 0.01518 -0.01565 -0.01360 0.00222 0.00171 0.00107 -0.01290 -0.00092 0.00231 0.00605 -0.00031 -0.00258 -0.00247 -0.00102 0.00341 -0.00056 0.00054 0.00142 -0.00049 -0.00738 0.00150 0.01235 0.00324 0.00195 -0.00463 -0.01516 -0.01128 0.00594 -0.00223 -0.00224 0.00279 0.00719 0.00049 -0.00615 0.00139 -0.00775 -0.00698 -0.00198 -0.00328 -0.00269 0.00324 -0.00165 0.00355 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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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="34">-0.490367 -0.254773 -0.279925 0.118011 -0.230207 0.406848 -0.734065 -0.704496 0.245601 -0.388113 -0.401619 -0.257335 -0.222847 -0.242548 -0.262008 -0.661570 0.246432 0.221858 0.251345 0.209400 0.249868 0.219672 0.239245 0.368472 0.221869 0.295930 0.222963 0.224198 0.226043 0.227068 0.238067 0.220872 0.246819 0.229291</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.38907607e-01 -9.53078854e-01 -4.31468928e-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">2.3865 -2.4225 -1.0967</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5730</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0653 0.7356 -1.9353</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.761E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.579E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.4747472,-4.1067747,-5.3679725,-2.278956,0.5468752,-1.438869</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9389076 -0.9530789 -0.4314689</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.12296827"
                        y3="1.70167335"
                        z3="0.90795218">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001457 -0.000000341 -0.000000894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008948 0.000024264 -0.000007823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003808 -0.000021761 -0.000012328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020420 -0.000008366 0.000002583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000045566 0.000007294 0.000015295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013646 0.000000242 -0.000006953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011588 -0.000008463 -0.000017458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000844 -0.000001823 -0.000002498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014539 0.000001359 0.000023046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004996 0.000002202 -0.000003464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003436 0.000000760 -0.000004171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003611 0.000002456 -0.000006899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000797 0.000002579 -0.000005196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003034 -0.000001785 -0.000008032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008546 -0.000002532 0.000012450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003812 0.000008298 0.000014053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007963 -0.000003700 -0.000002543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008340 -0.000003563 0.000004532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005860 0.000003906 -0.000002221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005907 0.000001478 0.000005484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003875 0.000003595 -0.000001737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002467 0.000003927 0.000004769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001835 0.000002855 0.000001325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001015 -0.000004163 -0.000001030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001060 0.000001534 -0.000004177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000598 0.000000121 -0.000003550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000497 0.000002328 -0.000007597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001769 -0.000000426 -0.000006679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002301 0.000000707 -0.000009849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005782 -0.000004894 0.000007466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004808 0.000001525 0.000006747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003489 -0.000006413 0.000007325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000439 -0.000002351 0.000004296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000621 -0.000000846 0.000005727</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.04726467"
                        y3="-0.69157712"
                        z3="-0.82887521"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.58095097"
                        y3="1.2846788"
                        z3="0.30743547"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.19286869"
                        y3="0.26381446"
                        z3="0.60341042"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.72687617"
                        y3="-0.05442825"
                        z3="-0.64263024"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65705856"
                        y3="-0.05644191"
                        z3="0.266023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.25899905"
                        y3="-0.54334369"
                        z3="1.84956814"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.30816618"
                        y3="0.75200917"
                        z3="-1.90303025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.18129762"
                        y3="0.2639054"
                        z3="-0.32150639"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.04718592"
                        y3="-1.3827901"
                        z3="-0.05373122"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.63982915"
                        y3="0.96213569"
                        z3="0.27782615"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39258295"
                        y3="-1.68435631"
                        z3="-0.35882847"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.98771386"
                        y3="0.66010537"
                        z3="-0.02339616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.37049727"
                        y3="-0.66218458"
                        z3="-0.34421436"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.51665234"
                        y3="-0.46492093"
                        z3="-0.61347363"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.95778767"
                        y3="-1.05269585"
                        z3="0.72869842"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6629158"
                        y3="-1.13312149"
                        z3="-0.87021033"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.3021495"
                        y3="-0.2991755"
                        z3="2.12178496"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.38987588"
                        y3="-0.27890889"
                        z3="2.70105612"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.18649845"
                        y3="-1.63313855"
                        z3="1.68225547"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.71074405"
                        y3="0.46092016"
                        z3="-2.2082622"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.99621723"
                        y3="0.55292844"
                        z3="-2.74351555"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.30681499"
                        y3="1.83329835"
                        z3="-1.68399568"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84708166"
                        y3="1.93900969"
                        z3="0.95657209"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.30492043"
                        y3="-2.19112339"
                        z3="-0.06374827"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.32721154"
                        y3="1.97909617"
                        z3="0.52750859"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.67774833"
                        y3="-2.71375797"
                        z3="-0.60444145"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.73858264"
                        y3="1.45855329"
                        z3="-0.00737516"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.41546866"
                        y3="-0.89525949"
                        z3="-0.5783465"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.98195669"
                        y3="-0.98083326"
                        z3="-1.46814373"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.71334078"
                        y3="0.62000286"
                        z3="-0.66452751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.05373885"
                        y3="-0.95150022"
                        z3="0.83544996"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.48099916"
                        y3="-0.51753851"
                        z3="1.56687183"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.70274942"
                        y3="-2.12433719"
                        z3="0.79433848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,14,12,13,10,11,5,6,9,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:34OOO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s6;s10;s11;s12s13;s2;s15;s5;s7;s7;s7;s8;s8;s8;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298854</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.12297"
                        y3="1.70167"
                        z3="0.90795"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.04726"
                        y3="-0.69158"
                        z3="-0.82888"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.58095"
                        y3="1.28468"
                        z3="0.30744"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.19287"
                        y3="0.26381"
                        z3="0.60341"/>
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                        id="a5"
                        x3="0.72688"
                        y3="-0.05443"
                        z3="-0.64263"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65706"
                        y3="-0.05644"
                        z3="0.26602"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2590"
                        y3="-0.54334"
                        z3="1.84957"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.30817"
                        y3="0.75201"
                        z3="-1.90303"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1813"
                        y3="0.26391"
                        z3="-0.32151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.04719"
                        y3="-1.38279"
                        z3="-0.05373"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.63983"
                        y3="0.96214"
                        z3="0.27783"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39258"
                        y3="-1.68436"
                        z3="-0.35883"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.98771"
                        y3="0.66011"
                        z3="-0.0234"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.3705"
                        y3="-0.66219"
                        z3="-0.34421"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.51665"
                        y3="-0.46492"
                        z3="-0.61347"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.95779"
                        y3="-1.0527"
                        z3="0.7287"/>
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                        id="a17"
                        x3="0.66292"
                        y3="-1.13312"
                        z3="-0.87021"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.30215"
                        y3="-0.29918"
                        z3="2.12179"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.38988"
                        y3="-0.27891"
                        z3="2.70106"/>
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                        id="a20"
                        x3="0.1865"
                        y3="-1.63314"
                        z3="1.68226"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.71074"
                        y3="0.46092"
                        z3="-2.20826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.99622"
                        y3="0.55293"
                        z3="-2.74352"/>
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                        id="a23"
                        x3="0.30682"
                        y3="1.8333"
                        z3="-1.6840"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84708"
                        y3="1.93901"
                        z3="0.95657"/>
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                        id="a25"
                        x3="-1.30492"
                        y3="-2.19112"
                        z3="-0.06375"/>
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                        id="a26"
                        x3="-2.32721"
                        y3="1.9791"
                        z3="0.52751"/>
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                        id="a27"
                        x3="-3.67775"
                        y3="-2.71376"
                        z3="-0.60444"/>
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                        id="a28"
                        x3="-4.73858"
                        y3="1.45855"
                        z3="-0.00738"/>
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                        id="a29"
                        x3="-5.41547"
                        y3="-0.89526"
                        z3="-0.57835"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.98196"
                        y3="-0.98083"
                        z3="-1.46814"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.71334"
                        y3="0.6200"
                        z3="-0.66453"/>
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                        id="a32"
                        x3="6.05374"
                        y3="-0.9515"
                        z3="0.83545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.4810"
                        y3="-0.51754"
                        z3="1.56687"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.70275"
                        y3="-2.12434"
                        z3="0.79434"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C13H18O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,14,12,13,10,11,5,6,9,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:34OOO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s6;s10;s11;s12s13;s2;s15;s5;s7;s7;s7;s8;s8;s8;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/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-23812.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=000298854-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">000298854</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 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="34">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 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="34">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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000148 0.000047 0.097403 0.023038</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.617521e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1122.4909172473</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.122968"
                                 y3="1.701673"
                                 z3="0.907952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.047265"
                                 y3="-0.691577"
                                 z3="-0.828875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.580951"
                                 y3="1.284679"
                                 z3="0.307435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.192869"
                                 y3="0.263814"
                                 z3="0.60341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.726876"
                                 y3="-0.054428"
                                 z3="-0.64263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.657059"
                                 y3="-0.056442"
                                 z3="0.266023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.258999"
                                 y3="-0.543344"
                                 z3="1.849568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.308166"
                                 y3="0.752009"
                                 z3="-1.90303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.181298"
                                 y3="0.263905"
                                 z3="-0.321506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.047186"
                                 y3="-1.38279"
                                 z3="-0.053731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.639829"
                                 y3="0.962136"
                                 z3="0.277826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.392583"
                                 y3="-1.684356"
                                 z3="-0.358828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.987714"
                                 y3="0.660105"
                                 z3="-0.023396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.370497"
                                 y3="-0.662185"
                                 z3="-0.344214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.516652"
                                 y3="-0.464921"
                                 z3="-0.613474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.957788"
                                 y3="-1.052696"
                                 z3="0.728698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.662916"
                                 y3="-1.133121"
                                 z3="-0.87021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.302149"
                                 y3="-0.299175"
                                 z3="2.121785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.389876"
                                 y3="-0.278909"
                                 z3="2.701056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.186498"
                                 y3="-1.633139"
                                 z3="1.682255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.710744"
                                 y3="0.46092"
                                 z3="-2.208262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.996217"
                                 y3="0.552928"
                                 z3="-2.743516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.306815"
                                 y3="1.833298"
                                 z3="-1.683996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.847082"
                                 y3="1.93901"
                                 z3="0.956572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.30492"
                                 y3="-2.191123"
                                 z3="-0.063748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.327212"
                                 y3="1.979096"
                                 z3="0.527509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.677748"
                                 y3="-2.713758"
                                 z3="-0.604441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.738583"
                                 y3="1.458553"
                                 z3="-0.007375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.415469"
                                 y3="-0.895259"
                                 z3="-0.578347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.981957"
                                 y3="-0.980833"
                                 z3="-1.468144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.713341"
                                 y3="0.620003"
                                 z3="-0.664528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.053739"
                                 y3="-0.9515"
                                 z3="0.83545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.480999"
                                 y3="-0.517539"
                                 z3="1.566872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.702749"
                                 y3="-2.124337"
                                 z3="0.794338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,14,12,13,10,11,5,6,9,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:34OOO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s6;s10;s11;s12s13;s2;s15;s5;s7;s7;s7;s8;s8;s8;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.335273 0.000000 2.801015 2.326851 0.000000 1.471418 3.669153 2.970496 0.000000 2.492073 2.413473 2.476575 1.581083 0.000000 2.420016 4.871639 4.445340 1.536309 2.551235 0.000000 2.464273 3.869168 3.333362 1.551966 2.582440 2.532976 0.000000 2.998226 3.277257 3.214879 2.602232 1.553791 3.036527 3.970182 0.000000 2.981340 1.385737 1.263831 2.547968 1.523089 3.896254 3.010058 2.499617 0.000000 3.760500 5.199236 5.354016 2.565469 3.131576 1.419028 3.105754 3.677629 4.545700 0.000000 2.697881 6.025163 5.230818 2.565399 3.635291 1.415442 3.624920 3.673004 4.908156 2.441277 0.000000 4.874454 6.532855 6.703893 3.867743 4.439274 2.460200 4.417349 4.692119 5.904681 1.412133 2.824161 0.000000 4.109566 7.208798 6.606580 3.866624 4.808468 2.455434 4.794878 4.689995 6.188906 2.817799 1.413772 2.441965 0.000000 5.019686 7.433637 7.248279 4.382698 5.142143 2.846412 5.124357 5.130277 6.616961 2.449781 2.453684 1.414695 1.413470 0.000000 5.341811 1.502288 2.766968 4.918480 3.812054 6.249406 4.919384 4.566752 2.463800 6.651298 7.351607 8.006739 8.598728 8.893415 0.000000 5.782107 2.491293 3.360080 5.317722 4.558256 6.705430 4.857407 5.639321 3.247347 7.056261 7.873158 8.444549 9.139001 9.397901 1.530198 0.000000 3.437373 2.425240 3.303250 2.203486 1.104293 2.798669 2.812148 2.178596 2.135004 2.841413 4.076299 4.124614 5.055800 5.082686 3.919654 4.583547 0.000000 2.740026 3.450479 2.726865 2.203973 2.834225 3.501383 1.105388 4.276929 2.656997 4.138253 4.531035 5.487502 5.788322 6.196115 4.223996 3.983991 3.171138 0.000000 2.684989 4.944153 4.123111 2.175656 3.532388 2.754021 1.102722 4.769451 4.005180 3.399129 3.531929 4.511587 4.609645 5.026521 5.924080 5.752082 3.819946 1.788551 0.000000 3.437482 3.921263 4.017113 2.215007 2.861718 2.808984 1.104945 4.307900 3.404858 2.840012 4.086074 4.120493 5.058879 5.080899 5.038387 4.900142 2.644252 1.793690 1.790000 0.000000 3.405252 4.165764 4.224046 2.865754 2.187130 2.699122 4.291262 1.102759 3.458695 3.134860 3.186412 3.900625 3.943583 4.257914 5.543122 6.561175 2.493650 4.835162 4.975109 4.508464 0.000000 3.988159 3.069437 3.514988 3.563625 2.203440 4.058144 4.779302 1.104294 2.711841 4.499361 4.745186 5.473001 5.678918 6.002897 4.238698 5.507118 2.542268 4.948821 5.679487 5.002198 1.791278 0.000000 2.630634 3.823126 3.072210 2.818721 2.196453 3.351193 4.258731 1.103251 2.798760 4.306078 3.645597 5.274041 4.751521 5.468062 4.914321 5.981773 3.096562 4.474606 4.916856 4.833457 1.787093 1.799223 0.000000 0.999845 3.866344 1.963627 2.003123 2.558455 3.275578 2.702844 3.142726 2.493911 4.520161 3.684227 5.730080 5.096193 5.973390 4.659364 5.089218 3.578972 2.564036 3.080983 3.704489 3.824624 3.954000 2.697344 0.000000 4.182711 4.666430 5.226755 2.776414 3.004790 2.188519 2.970151 3.827144 4.271688 1.097480 3.441177 2.168461 3.915164 3.437161 6.096940 6.414476 2.375316 3.892664 3.483965 2.363091 3.461982 4.472830 4.628051 4.767616 0.000000 2.253972 6.152827 4.961926 2.739229 3.851220 2.158911 3.846951 3.789258 4.897894 3.423234 1.092831 3.916821 2.191004 3.451272 7.356190 7.893254 4.536560 4.572143 3.684585 4.549771 3.521686 4.876345 3.442399 3.203411 4.334212 0.000000 5.866841 7.026051 7.482669 4.740171 5.145309 3.449959 5.121605 5.439245 6.578370 2.175658 3.920187 1.096044 3.437535 2.180956 8.497384 8.894317 4.627138 6.169432 5.259744 4.618345 4.631839 6.090388 6.141490 6.675260 2.489138 5.012797 0.000000 4.711776 8.118950 7.328364 4.739618 5.706479 3.444669 5.694880 5.437130 7.029268 3.913949 2.175440 3.437021 1.096166 2.178641 9.472406 10.043296 6.052888 6.641790 5.409771 6.055562 4.697091 6.418298 5.329872 5.688557 5.011323 2.524238 4.346267 0.000000 6.079779 8.468891 8.335435 5.478645 6.199962 3.942362 6.182087 6.101498 7.688985 3.443579 3.447771 2.182414 2.183028 1.095951 9.941502 10.456463 6.090035 7.264463 6.032492 6.085789 5.160454 6.920616 6.435217 7.043337 4.340586 4.361441 2.515411 2.514879 0.000000 6.237141 2.058001 3.748340 5.711331 4.432315 6.923754 5.788345 5.003618 3.272284 7.181294 8.056995 8.476936 9.232279 9.425134 1.101424 2.198150 4.362893 5.185869 6.836045 5.774681 5.918891 4.457030 5.461033 5.612657 6.554537 8.134357 8.873528 10.127850 10.435781 0.000000 5.199287 2.126749 2.435897 5.079905 4.043172 6.473446 5.245495 4.577868 2.579867 7.077357 7.421199 8.432646 8.724736 9.179473 1.103790 2.190606 4.418336 4.499407 6.178837 5.574616 5.641730 4.259542 4.682827 4.394963 6.669545 7.268939 9.029283 9.511776 10.241886 1.811251 0.000000 6.722819 3.446219 4.164079 6.367962 5.600440 7.783430 5.896952 6.588841 4.220374 8.160983 8.919141 9.549679 10.206158 10.494761 2.167666 1.105778 5.657140 4.965661 6.741887 5.967095 7.550983 6.375800 6.865118 5.956425 7.516321 8.883893 9.994032 11.090217 11.556155 2.540890 2.552689 0.000000 5.153212 2.797407 2.905917 4.835681 4.380618 6.291309 4.231532 5.573554 3.076565 6.781756 7.386289 8.189205 8.696833 9.056608 2.181272 1.102840 4.571222 3.234300 5.006869 4.438538 6.493321 5.645268 5.789507 4.428595 6.239925 7.325653 8.723711 9.559492 10.133347 3.110775 2.515379 1.787963 0.000000 6.159448 2.725481 4.044810 5.450394 4.707119 6.708388 4.833215 5.904365 3.647811 6.843299 7.981638 8.188881 9.162202 9.260561 2.184085 1.103525 4.480344 4.081349 5.742474 4.628844 6.708582 5.781223 6.413209 5.603863 6.069008 8.144305 8.516850 10.130084 10.284611 2.550369 3.108023 1.789528 1.796603 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.321895"
                                 y3="1.866668"
                                 z3="-0.596739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.860441"
                                 y3="-0.767554"
                                 z3="0.717874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.3832"
                                 y3="1.370912"
                                 z3="-0.065353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.382312"
                                 y3="0.397471"
                                 z3="-0.543059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.53607"
                                 y3="-0.123272"
                                 z3="0.633897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.845131"
                                 y3="0.014526"
                                 z3="-0.271473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.078995"
                                 y3="-0.18147"
                                 z3="-1.907106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.107884"
                                 y3="0.452739"
                                 z3="2.011988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.989088"
                                 y3="0.25493"
                                 z3="0.377964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.226613"
                                 y3="-1.349527"
                                 z3="-0.185037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.835182"
                                 y3="1.013577"
                                 z3="-0.112814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.570683"
                                 y3="-1.707747"
                                 z3="0.058422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.181726"
                                 y3="0.655545"
                                 z3="0.126738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.555897"
                                 y3="-0.704643"
                                 z3="0.214947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.328776"
                                 y3="-0.497671"
                                 z3="0.550476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.778049"
                                 y3="-0.844107"
                                 z3="-0.870665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.479228"
                                 y3="-1.225399"
                                 z3="0.673244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.121145"
                                 y3="0.112577"
                                 z3="-2.129234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.569287"
                                 y3="0.220517"
                                 z3="-2.703431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.013868"
                                 y3="-1.284275"
                                 z3="-1.929071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.909785"
                                 y3="0.106976"
                                 z3="2.258713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.794901"
                                 y3="0.117283"
                                 z3="2.808819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.099374"
                                 y3="1.555529"
                                 z3="1.981237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.646556"
                                 y3="2.115228"
                                 z3="-0.60004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.478569"
                                 y3="-2.142724"
                                 z3="-0.310461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.529181"
                                 y3="2.060309"
                                 z3="-0.183482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.849132"
                                 y3="-2.765859"
                                 z3="0.123064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.938284"
                                 y3="1.439974"
                                 z3="0.24452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.599838"
                                 y3="-0.981252"
                                 z3="0.401445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.795298"
                                 y3="-1.149175"
                                 z3="1.306144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.517487"
                                 y3="0.563779"
                                 z3="0.787261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.873548"
                                 y3="-0.718894"
                                 z3="-0.954023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.299857"
                                 y3="-0.176542"
                                 z3="-1.606835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.530937"
                                 y3="-1.890359"
                                 z3="-1.119787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,14,12,13,10,11,5,6,9,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:34OOO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s6;s10;s11;s12s13;s2;s15;s5;s7;s7;s7;s8;s8;s8;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2616779 0.2582695 0.2509563</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= 8778 NPrTT= 44346 LenC2= 8030 LenP2D= 26430.</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= 196 RedAO= T EigKep= 9.58D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34.</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">-730.564263436509</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.573569782835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009306346326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.777827149341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204257366506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.053495025709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.724332123632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.854317868429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.800822842720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.919171626134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064853757705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921701550979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002529924845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921837089115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135538136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921861201633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024112518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921912807673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051606039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921911896986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000910686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921913201916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001304929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921913168100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921913238419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921913239808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921913239923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.921913239910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-730.921913240</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.272552039108e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.950041470469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.369373436071e+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=190329605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136546 IEndB=      136546 NGot=   939524096 MDV=   753017080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017080 LenY=   752978223</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=  19306 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523556 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=190203060.</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= 19306 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.58D+02 6.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 8.83D+01 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 3.29D-01 5.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 7.78D-05 7.25D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.54D-08 1.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 1.47D-12 8.77D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 4.73D-16 1.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 473 with 105 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 147.49 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">200.445 2.133 138.216 9.435 -1.278 103.812</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.369 4.070 297.166 20.644 -15.392 157.955</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">PT2131.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T19:12:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.81809 -18.77473 -18.74163 -10.03976 -9.96740 -9.96587 -9.92638 -9.90868 -9.90287 -9.90278 -9.90219 -9.90089 -9.89967 -9.89245 -9.88952 -9.88489 -1.01963 -0.94277 -0.91604 -0.77319 -0.74100 -0.70847 -0.68327 -0.66783 -0.65049 -0.61144 -0.57808 -0.56348 -0.54001 -0.51334 -0.49980 -0.46383 -0.45418 -0.43571 -0.42507 -0.41947 -0.40717 -0.40438 -0.39613 -0.38278 -0.37787 -0.36814 -0.36502 -0.35781 -0.35019 -0.33892 -0.33727 -0.32810 -0.32406 -0.31681 -0.30501 -0.30162 -0.29835 -0.29035 -0.26965 -0.26622 -0.23663 -0.22154 -0.21689 -0.20823</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.05986 -0.03442 -0.02973 0.04201 0.06740 0.07873 0.08884 0.09747 0.09774 0.10900 0.11764 0.12193 0.12818 0.13645 0.13829 0.14125 0.14926 0.15480 0.15587 0.16570 0.17043 0.17814 0.18089 0.18311 0.18752 0.19061 0.19265 0.19972 0.21175 0.21435 0.22548 0.22790 0.24028 0.25243 0.25889 0.26162 0.27162 0.27981 0.28651 0.29296 0.29715 0.29970 0.31069 0.31425 0.33145 0.34187 0.35073 0.36148 0.36904 0.37382 0.37823 0.38358 0.40372 0.40927 0.41218 0.41784 0.42351 0.43676 0.44161 0.45298 0.46025 0.47330 0.48489 0.49127 0.51209 0.52749 0.53233 0.54832 0.55246 0.56650 0.60086 0.61261 0.62445 0.63655 0.64475 0.67168 0.67969 0.70896 0.73424 0.77558 0.79440 0.80448 0.82529 0.83917 0.85250 0.88242 0.89240 0.91128 0.91790 0.92906 0.94642 0.96554 0.97442 1.00756 1.02890 1.04368 1.06253 1.06535 1.07394 1.08103 1.08440 1.10626 1.11440 1.12840 1.14436 1.15834 1.16819 1.17567 1.21611 1.23198 1.26008 1.30752 1.31644 1.32967 1.38245 1.43634 1.51128 1.69014 1.74686 1.78996 22.31883 22.43709 22.48048 22.55157 22.56445 22.60331 22.60714 22.63930 22.65001 22.66870 22.69196 22.69382 22.78766 41.49982 41.54827 41.58139</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O 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="34">-0.490317 -0.254751 -0.279870 0.117534 -0.229898 0.407226 -0.734021 -0.704453 0.245465 -0.388103 -0.401707 -0.257425 -0.222934 -0.242516 -0.262095 -0.661506 0.246379 0.221850 0.251353 0.209411 0.249841 0.219657 0.239262 0.368482 0.221845 0.295926 0.222990 0.224218 0.226027 0.227070 0.238094 0.220868 0.246821 0.229280</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.121836 -0.254751 -0.279870 0.117534 0.016481 0.407226 -0.051408 0.004307 0.245465 -0.166258 -0.105780 -0.034435 0.001284 -0.016489 0.203069 0.035463</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.44633444e-01 -1.00670714e+00 2.65821695e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dictRef="cc:molmass">222.12559</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
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                             units="nonsi:hartree">0.236988</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-730.639562</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-730.622655</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-730.621710</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-730.684926</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">187.788</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.020</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">133.047</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.097</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.641</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">186.010</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">58.058</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">58.309</scalar>
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                        <list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.863</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.511</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.410</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.847</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.836</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.106</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.431</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.925722</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000298854</scalar>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5733</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2079 1.2941 2.0943</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2409 -6.0845 -6.1564 2.2079 1.2941 2.0943</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.6356 -4.6716 1.3932 5.2600 -14.1613 14.7706 -26.5499 5.1254 1.9167 -1.5490</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4131.5431 -654.1298 -606.0639 76.0662 20.6301 -9.5971 1.1945 -15.6090 -10.1754 -886.5343 -947.5581 -225.4413 -5.2296 5.9603 5.5466</array>
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18O3/c1-4-16-12(14)10(2)13(3,15)11-8-6-5-7-9-11/h5-10,15H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,14,12,13,10,11,5,6,9,4,3,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:34OOO1CCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s6;s10;s11;s12s13;s2;s15;s5;s7;s7;s7;s8;s8;s8;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
