<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244464</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.71144"
                        y3="2.63395"
                        z3="-0.18977"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.19769"
                        y3="1.14522"
                        z3="2.19015"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.3298"
                        y3="0.37385"
                        z3="0.45557"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.80195"
                        y3="-1.09327"
                        z3="0.33278"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.08434"
                        y3="0.43498"
                        z3="-1.20768"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.81721"
                        y3="-0.37554"
                        z3="-0.41005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.78138"
                        y3="-1.13517"
                        z3="0.42989"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.13695"
                        y3="-0.19864"
                        z3="0.35282"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.46333"
                        y3="-1.30701"
                        z3="-0.33549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.17162"
                        y3="0.56145"
                        z3="-0.48764"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.57274"
                        y3="-2.07014"
                        z3="0.49831"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.49297"
                        y3="0.73997"
                        z3="0.27333"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.92802"
                        y3="-2.15943"
                        z3="-0.18808"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.52609"
                        y3="1.49647"
                        z3="-0.5588"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7470"
                        y3="0.12679"
                        z3="-0.2563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.71396"
                        y3="1.04075"
                        z3="0.52146"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.41391"
                        y3="0.61486"
                        z3="-0.69904"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.00083"
                        y3="-0.91305"
                        z3="-1.36032"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.18454"
                        y3="-2.12472"
                        z3="0.71901"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.59933"
                        y3="-0.59371"
                        z3="1.37864"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.54084"
                        y3="-1.18787"
                        z3="0.64208"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.95368"
                        y3="0.34167"
                        z3="1.30165"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.64728"
                        y3="-1.83757"
                        z3="-1.28987"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.05896"
                        y3="-0.31318"
                        z3="-0.62409"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.35591"
                        y3="0.02398"
                        z3="-1.43759"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.76943"
                        y3="1.55144"
                        z3="-0.77717"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.20066"
                        y3="-3.09081"
                        z3="0.72058"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.69903"
                        y3="-1.58301"
                        z3="1.48974"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.89796"
                        y3="-0.24968"
                        z3="0.56181"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.31025"
                        y3="1.28035"
                        z3="1.22277"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.51142"
                        y3="-3.04966"
                        z3="0.11376"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.88069"
                        y3="-2.07834"
                        z3="-1.28744"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.17127"
                        y3="2.49739"
                        z3="-0.82987"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.75882"
                        y3="0.96875"
                        z3="-1.49065"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.46519"
                        y3="1.61953"
                        z3="-0.00799"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="C11H19Cl3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.47549999999984</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/C11H19Cl3O2/c1-2-3-4-5-6-7-8-9-16-10(15)11(12,13)14/h2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,15,16,1,2,3,5,4/E:(12,13,14)/CRV:10.3,15.1/rA:35ClClClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s4s11;s12;s4s5;s1s2s3s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-22032.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=000244464.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">000244464</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">16 16 16 13 15 15 7 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 35 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7448 1.7498 1.7493 1.4737 1.3559 1.1997 1.5348 1.5346 1.1077 1.1071 1.5338 1.1069 1.1075 1.5345 1.107 1.1072 1.5333 1.1073 1.1111 1.5352 1.1069 1.1071 1.5218 1.1089 1.1118 1.5271 1.1075 1.1076 1.1063 1.1034 1.096 1.0959 1.0957 1.5412</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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 4 4 4 11 11 31 12 12 12 33 33 34 4 4 5 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">15 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 5 16 16 2 3 15 3 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">118.254 111.4336 109.8513 109.9611 109.8611 109.8785 105.6967 111.2436 109.8516 109.7426 110.0695 109.9386 105.8539 111.389 109.9177 109.8724 109.8625 109.8318 105.8169 111.4115 109.9383 110.0083 110.0266 109.908 105.3763 111.4971 109.9862 109.9519 109.7884 109.7748 105.6787 112.6873 109.9 110.0957 109.5868 109.0712 105.2277 111.7022 109.873 109.8544 109.7065 109.6942 105.8422 109.043 99.9623 108.9308 113.1898 114.0098 110.707 111.6021 111.6209 111.1965 107.3499 107.4123 107.4292 126.7313 106.7937 126.4713 109.499 109.5182 109.5658 109.3421 109.3622 109.5397</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">15 15 15 13 13 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">13 13 13 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">11 31 32 5 16 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 2 3 1 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-86.7373 154.3432 38.2537 -2.8126 177.8498 -179.8845 57.9888 -57.9977 -57.8945 179.9788 63.9924 58.0277 -64.0991 179.9145 179.9762 -58.0162 58.0386 57.9919 179.9994 -63.9458 -57.8882 64.1194 -179.8259 -179.789 -57.5439 58.0679 -57.7886 64.4565 -179.9316 58.4381 -179.3168 -63.705 -179.9937 57.9725 -58.0008 57.9668 -64.067 179.9597 -58.0326 179.9336 63.9603 -175.3607 62.1085 -53.3517 62.4452 -60.0857 -175.5459 -53.1597 -175.6905 68.8493 179.9791 -58.0312 58.0179 -57.873 64.1167 -179.8342 57.884 179.8737 -64.0772 97.047 -152.6511 -24.9225 -140.2465 -29.9446 97.784 -25.5386 84.7633 -147.5081 -60.0572 60.072 -179.9755 177.8574 -62.0135 57.939 61.9961 -177.8747 -57.9222 179.4488 -60.5261 59.291 0.1089 120.134 -120.0489</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 51111 LenC2= 8480 LenP2D= 25534.</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= 222 RedAO= T EigKep= 1.43D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 15 out of a maximum of 191</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="99">0.00163 0.00272 0.00273 0.00299 0.00306 0.00310 0.00335 0.00376 0.00397 0.00761 0.02647 0.03376 0.03412 0.03421 0.03428 0.03449 0.03475 0.03592 0.04576 0.04763 0.04770 0.04773 0.04781 0.04805 0.04819 0.04853 0.05428 0.05482 0.05554 0.05664 0.08307 0.08399 0.08406 0.08410 0.08426 0.08439 0.08643 0.11255 0.11374 0.11519 0.12096 0.12159 0.12230 0.12262 0.12273 0.12288 0.12301 0.13725 0.15948 0.15986 0.16011 0.17978 0.20875 0.21833 0.21904 0.21908 0.21909 0.22197 0.22302 0.22668 0.25013 0.25248 0.25450 0.25806 0.26650 0.28499 0.28949 0.28994 0.29009 0.29063 0.29101 0.29624 0.30164 0.30260 0.30712 0.31221 0.32184 0.32416 0.32705 0.32796 0.32842 0.32853 0.32867 0.32889 0.32900 0.32908 0.32910 0.32914 0.32926 0.32931 0.32953 0.33278 0.33436 0.34131 0.34141 0.34222 0.37304 0.54466 1.00384</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.58285037D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00236664 0.00000362 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000291 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.47748 3.53180 3.51968 2.84558 2.59190 2.35228 2.91965 2.92049 2.09732 2.09767 2.91982 2.09843 2.09818 2.92009 2.09831 2.09836 2.91948 2.09575 2.09410 2.92147 2.09813 2.09793 2.89439 2.09791 2.09222 2.91775 2.09632 2.09647 2.08272 2.08711 2.09092 2.09090 2.08938 2.94057 2.05167 1.97542 1.90739 1.90815 1.90792 1.90727 1.85375 1.97519 1.90713 1.90601 1.90766 1.90907 1.85490 1.97869 1.90659 1.90751 1.90673 1.90621 1.85397 1.96261 1.91166 1.90419 1.91323 1.90966 1.85962 1.97728 1.90858 1.90872 1.90568 1.90591 1.85358 1.99167 1.91500 1.91904 1.86380 1.90790 1.86130 1.97246 1.90449 1.90520 1.91223 1.91150 1.85419 1.91277 1.81051 1.88839 1.95759 1.95799 1.92961 1.93684 1.93728 1.94688 1.87762 1.88116 1.88125 2.21193 1.90692 2.16433 1.90530 1.90688 1.92771 1.90892 1.90043 1.91447 -1.88473 2.30498 0.25520 -0.02963 3.11541 3.12120 0.99121 -1.03100 -1.03133 3.12186 1.09965 0.99083 -1.13916 3.12181 3.13164 -1.02076 1.00086 1.00128 3.13207 -1.12950 -1.02069 1.11010 3.13172 3.10986 -1.04152 0.98784 -1.04363 1.08818 3.11754 0.98058 3.11239 -1.14143 3.13182 1.00190 -1.02105 1.00111 -1.12881 3.13143 -1.01986 3.13341 1.11046 3.05409 0.96358 -1.07830 0.92317 -1.16734 3.07396 -1.11021 3.08248 1.04059 3.13936 -1.01175 1.00769 -1.01229 1.11980 3.13923 1.00747 3.13956 -1.12419 1.12068 3.12174 -0.97732 -3.04344 -1.04238 1.14174 -1.03614 0.96492 -3.13415 -1.04378 1.04323 3.14152 3.11166 -1.08451 1.01378 1.08435 -3.11182 -1.01353 3.11332 -1.07791 1.01049 -0.02494 2.06702 -2.12776</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">-0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 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 -0.00001 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 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 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 -0.00001 -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 -0.00001 0.00000 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00006 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00003 -0.00005 -0.00004 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00007 0.00004 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00007 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 -0.00117 -0.00111 -0.00109 -0.00114 -0.00107 -0.00106 -0.00113 -0.00106 -0.00105 -0.00034 -0.00037 -0.00038 -0.00036 -0.00038 -0.00040 -0.00038 -0.00040 -0.00041 -0.00062 -0.00063 -0.00061 -0.00065 -0.00067 -0.00064 -0.00068 -0.00069 -0.00067 -0.00069 -0.00067 -0.00068 -0.00064 -0.00062 -0.00063 -0.00064 -0.00061 -0.00062 -0.00109 -0.00104 -0.00103 -0.00104 -0.00100 -0.00098 -0.00104 -0.00100 -0.00098 -0.00007 -0.00008 -0.00008 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00065 -0.00062 -0.00065 -0.00067 -0.00064 -0.00067 -0.00067 -0.00065 -0.00067 -0.00009 -0.00009 -0.00009 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 0.00005 0.00004 0.00006 0.00002 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00007 -0.00008 -0.00006 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00009 0.00008 0.00012 -0.00004 0.00001 -0.00018 -0.00017 -0.00016 -0.00017 -0.00016 -0.00015 -0.00016 -0.00015 -0.00014 0.00007 0.00004 0.00004 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 0.00009 0.00008 0.00009 0.00007 0.00006 0.00008 0.00007 0.00006 0.00007 -0.00018 -0.00015 -0.00015 -0.00014 -0.00011 -0.00011 -0.00015 -0.00012 -0.00012 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 0.00015 0.00012 0.00015 0.00014 0.00012 0.00014 0.00015 0.00012 0.00015 -0.00066 -0.00064 -0.00066 -0.00065 -0.00063 -0.00065 -0.00063 -0.00061 -0.00064 -0.00052 -0.00050 -0.00050 -0.00047 -0.00045 -0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00000 -0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00006 -0.00003 0.00000 -0.00008 0.00004 -0.00001 0.00003 -0.00008 0.00005 -0.00002 0.00000 0.00000 -0.00006 -0.00002 0.00005 0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00003 0.00009 0.00007 0.00010 -0.00005 -0.00004 -0.00136 -0.00128 -0.00126 -0.00131 -0.00123 -0.00121 -0.00128 -0.00121 -0.00118 -0.00027 -0.00033 -0.00033 -0.00032 -0.00038 -0.00039 -0.00034 -0.00040 -0.00041 -0.00053 -0.00056 -0.00052 -0.00058 -0.00060 -0.00057 -0.00060 -0.00063 -0.00059 -0.00088 -0.00082 -0.00083 -0.00079 -0.00073 -0.00074 -0.00078 -0.00073 -0.00074 -0.00107 -0.00106 -0.00103 -0.00102 -0.00101 -0.00098 -0.00104 -0.00104 -0.00100 -0.00008 -0.00011 -0.00011 -0.00014 -0.00017 -0.00017 -0.00013 -0.00015 -0.00015 -0.00050 -0.00050 -0.00050 -0.00053 -0.00053 -0.00052 -0.00053 -0.00052 -0.00052 -0.00076 -0.00073 -0.00075 -0.00071 -0.00069 -0.00071 -0.00069 -0.00067 -0.00069 -0.00047 -0.00046 -0.00044 -0.00045 -0.00045 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.47747 3.53174 3.51966 2.84560 2.59190 2.35229 2.91964 2.92049 2.09732 2.09767 2.91981 2.09843 2.09818 2.92008 2.09831 2.09837 2.91950 2.09575 2.09410 2.92146 2.09813 2.09793 2.89439 2.09791 2.09222 2.91774 2.09632 2.09648 2.08272 2.08710 2.09091 2.09090 2.08938 2.94057 2.05161 1.97536 1.90743 1.90813 1.90796 1.90725 1.85376 1.97525 1.90711 1.90601 1.90759 1.90912 1.85490 1.97873 1.90651 1.90756 1.90671 1.90621 1.85397 1.96255 1.91163 1.90425 1.91325 1.90966 1.85964 1.97726 1.90856 1.90875 1.90567 1.90594 1.85359 1.99170 1.91496 1.91904 1.86380 1.90792 1.86130 1.97248 1.90445 1.90524 1.91222 1.91149 1.85418 1.91282 1.81048 1.88836 1.95760 1.95798 1.92961 1.93688 1.93727 1.94686 1.87763 1.88115 1.88125 2.21189 1.90694 2.16435 1.90529 1.90684 1.92772 1.90891 1.90044 1.91450 -1.88464 2.30505 0.25530 -0.02968 3.11537 3.11984 0.98993 -1.03226 -1.03264 3.12063 1.09844 0.98955 -1.14037 3.12063 3.13137 -1.02109 1.00052 1.00096 3.13169 -1.12989 -1.02103 1.10970 3.13131 3.10933 -1.04208 0.98732 -1.04421 1.08757 3.11697 0.97998 3.11176 -1.14203 3.13095 1.00108 -1.02188 1.00033 -1.12954 3.13069 -1.02064 3.13268 1.10972 3.05302 0.96252 -1.07933 0.92215 -1.16834 3.07299 -1.11125 3.08144 1.03959 3.13928 -1.01185 1.00758 -1.01243 1.11963 3.13906 1.00735 3.13940 -1.12435 1.12018 3.12124 -0.97782 -3.04396 -1.04290 1.14122 -1.03667 0.96439 -3.13467 -1.04454 1.04250 3.14077 3.11094 -1.08520 1.01307 1.08365 -3.11249 -1.01423 3.11285 -1.07837 1.01005 -0.02539 2.06657 -2.12820</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">0.000029 0.000004 0.009854 0.002367</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.037281e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">16 16 16 13 15 15 7 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 35 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8402 1.8689 1.8625 1.5058 1.3716 1.2448 1.545 1.5455 1.1099 1.11 1.5451 1.1104 1.1103 1.5452 1.1104 1.1104 1.5449 1.109 1.1082 1.546 1.1103 1.1102 1.5316 1.1102 1.1072 1.544 1.1093 1.1094 1.1021 1.1045 1.1065 1.1065 1.1057 1.5561</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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 4 4 4 11 11 31 12 12 12 33 33 34 4 4 5 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">15 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 33 34 35 34 35 35 5 16 16 2 3 15 3 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">117.5521 113.1832 109.2851 109.3287 109.3156 109.2783 106.2122 113.1701 109.2708 109.2064 109.3011 109.3818 106.2781 113.3707 109.2396 109.2922 109.2477 109.2175 106.2245 112.4492 109.5298 109.1021 109.6198 109.4156 106.5483 113.2901 109.3537 109.3616 109.1873 109.2005 106.2025 114.1146 109.7213 109.953 106.788 109.3144 106.6448 113.0139 109.1194 109.1599 109.5626 109.5211 106.2371 109.5939 103.7345 108.1966 112.1618 112.1843 110.5588 110.9729 110.9978 111.548 107.5797 107.7824 107.7877 126.7341 109.2587 124.0069 109.1658 109.2563 110.4495 109.3729 108.8865 109.6913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">15 15 15 13 13 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">13 13 13 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">11 31 32 5 16 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 2 3 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-107.9872 132.0658 14.6221 -1.6978 178.5 178.8315 56.7919 -59.072 -59.091 178.8694 63.0055 56.7703 -65.2693 178.8668 179.4295 -58.4854 57.3448 57.369 179.4542 -64.7156 -58.4811 63.604 179.4342 178.1816 -59.6748 56.5991 -59.7957 62.3479 178.6217 56.1832 178.3268 -65.3993 179.4402 57.4047 -58.5017 57.3596 -64.6759 179.4177 -58.4335 179.531 63.6245 174.9862 55.2092 -61.7822 52.8936 -66.8834 176.1252 -63.6101 176.6129 59.6215 179.8719 -57.9687 57.7364 -57.9999 64.1595 179.8647 57.724 179.8834 -64.4115 64.2104 178.8627 -55.9965 -174.376 -59.7237 65.417 -59.3666 55.2857 -179.5736 -59.8044 59.7727 179.996 178.2848 -62.1381 58.0852 62.1284 -178.2944 -58.0712 178.3799 -61.7597 57.8968 -1.4288 118.4315</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="3.711443"
                                 y3="2.633951"
                                 z3="-0.189774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.197695"
                                 y3="1.145224"
                                 z3="2.190149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.329802"
                                 y3="0.37385"
                                 z3="0.455574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.80195"
                                 y3="-1.093275"
                                 z3="0.332775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.084339"
                                 y3="0.434981"
                                 z3="-1.207683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.817214"
                                 y3="-0.375537"
                                 z3="-0.410046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.781376"
                                 y3="-1.135171"
                                 z3="0.429889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.136947"
                                 y3="-0.198644"
                                 z3="0.352816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.463331"
                                 y3="-1.307005"
                                 z3="-0.335486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.171618"
                                 y3="0.561453"
                                 z3="-0.487642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.572743"
                                 y3="-2.070141"
                                 z3="0.498311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.492968"
                                 y3="0.739966"
                                 z3="0.273327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.928016"
                                 y3="-2.159425"
                                 z3="-0.188078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.526087"
                                 y3="1.496466"
                                 z3="-0.558798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.746995"
                                 y3="0.126788"
                                 z3="-0.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.713964"
                                 y3="1.040749"
                                 z3="0.521461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.413908"
                                 y3="0.614862"
                                 z3="-0.699043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.000834"
                                 y3="-0.913054"
                                 z3="-1.360318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.184538"
                                 y3="-2.124718"
                                 z3="0.719006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.599332"
                                 y3="-0.593707"
                                 z3="1.378642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.540836"
                                 y3="-1.187874"
                                 z3="0.64208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.953683"
                                 y3="0.341671"
                                 z3="1.301647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.647277"
                                 y3="-1.837569"
                                 z3="-1.289865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.058961"
                                 y3="-0.313182"
                                 z3="-0.624092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.355913"
                                 y3="0.023984"
                                 z3="-1.437592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.769429"
                                 y3="1.551444"
                                 z3="-0.777173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.200662"
                                 y3="-3.090812"
                                 z3="0.720579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.699031"
                                 y3="-1.58301"
                                 z3="1.489743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.897961"
                                 y3="-0.249684"
                                 z3="0.561814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.310249"
                                 y3="1.28035"
                                 z3="1.222772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.511415"
                                 y3="-3.049657"
                                 z3="0.11376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.880691"
                                 y3="-2.078342"
                                 z3="-1.287437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.171266"
                                 y3="2.497388"
                                 z3="-0.829873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.758824"
                                 y3="0.96875"
                                 z3="-1.490654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.465194"
                                 y3="1.619531"
                                 z3="-0.00799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                        </bondArray>
                        <formula concise="C11H19Cl3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.47549999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19Cl3O2/c1-2-3-4-5-6-7-8-9-16-10(15)11(12,13)14/h2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,15,16,1,2,3,5,4/E:(12,13,14)/CRV:10.3,15.1/rA:35ClClClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s4s11;s12;s4s5;s1s2s3s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.853818 0.000000 2.853702 2.854759 0.000000 3.872008 2.935529 2.925333 0.000000 2.918745 3.645445 3.647354 2.285507 0.000000 7.192281 6.727024 8.227074 5.713312 5.031738 0.000000 6.690390 5.752379 7.269571 4.584546 4.482273 1.534762 0.000000 8.361532 7.679762 9.484600 6.996360 6.445234 1.534583 2.536087 0.000000 5.742918 5.078914 6.083703 3.339807 3.207158 2.532579 1.533808 3.898420 0.000000 9.126486 8.806631 10.545363 8.184681 7.292693 2.535190 3.900530 1.534491 5.067766 0.000000 5.696787 4.482328 5.348320 2.439474 3.386883 3.897256 2.533915 5.069995 1.533311 6.394926 0.000000 10.389016 9.886728 11.829841 9.474165 8.709570 3.901604 5.073436 2.537349 6.396661 1.535222 7.607338 0.000000 5.114398 4.264827 4.289979 1.473677 2.791948 5.074321 3.897508 6.396953 2.543008 7.609055 1.521797 8.918090 0.000000 11.300979 11.076081 12.944617 10.685037 9.690619 5.069517 6.395680 3.897526 7.602094 2.534332 8.912307 1.527108 10.143128 0.000000 2.687090 2.688021 2.690483 1.355944 1.199677 5.588952 4.750741 6.918496 3.516849 7.933907 3.181714 9.275420 2.429434 10.368401 0.000000 1.744750 1.749848 1.749294 2.328397 2.452055 6.747582 5.911157 7.949927 4.867864 8.955534 4.421023 10.214377 3.732850 11.301035 1.541190 0.000000 6.469621 6.333941 7.833024 5.584582 4.530485 1.107730 2.176511 2.176479 2.762335 2.766317 4.190821 4.195222 5.177843 5.189535 5.202803 6.262733 0.000000 7.681542 7.433982 8.622823 6.047425 5.263030 1.107094 2.177442 2.176227 2.764851 2.765509 4.190919 4.194791 5.217389 5.189040 5.944549 7.242027 1.765303 0.000000 7.631081 6.467242 7.923228 5.106673 5.337368 2.175930 1.106947 2.766904 2.177880 4.194539 2.766638 5.193035 4.211544 6.578594 5.508223 6.697129 3.093343 2.541271 0.000000 6.409527 5.166613 7.056991 4.551339 4.617002 2.174911 1.107455 2.765481 2.176586 4.192689 2.769973 5.191154 4.165125 6.576391 4.699224 5.624706 2.537902 3.093233 1.766799 0.000000 9.132274 8.229503 9.995162 7.349906 7.067406 2.176633 2.768108 1.106967 4.194744 2.175845 5.191123 2.768278 6.593870 4.190407 7.459752 8.551201 3.093912 2.541010 2.536875 3.089984 0.000000 8.138368 7.251023 9.322015 6.973977 6.539354 2.176199 2.767660 1.107161 4.192958 2.175598 5.191408 2.768402 6.562709 4.190093 6.882765 7.738877 2.539350 3.093269 3.090699 2.534527 1.766150 0.000000 6.340594 5.982588 6.607753 3.883826 3.554288 2.760479 2.176487 4.190737 1.107327 5.183486 2.177180 6.577185 2.819514 7.679080 4.055618 5.530465 3.079687 2.529609 2.545818 3.094274 4.394806 4.732583 0.000000 4.805223 4.544525 5.538633 3.115919 2.343941 2.767248 2.180196 4.194930 1.111077 5.188725 2.178473 6.581104 2.747144 7.683558 2.863954 4.168979 2.532323 3.091358 3.098976 2.542121 4.738721 4.393878 1.764405 0.000000 9.517664 9.358520 10.857762 8.422185 7.455141 2.767754 4.196241 2.177384 5.188789 1.106907 6.578909 2.175493 7.706113 2.765888 8.189209 9.334579 3.090305 2.535825 4.396073 4.735464 2.541257 3.093639 5.065418 5.369652 0.000000 8.569834 8.511468 10.242112 8.096438 6.957439 2.767523 4.195636 2.177089 5.187321 1.107098 6.578871 2.175462 7.679411 2.765840 7.667958 8.597396 2.536093 3.088970 4.736494 4.393032 3.093606 2.539780 5.361007 5.068409 1.764441 0.000000 6.776964 5.393129 6.195336 3.302612 4.438203 4.214096 2.799555 5.226350 2.176724 6.607589 1.108881 7.725256 2.162612 9.076485 4.217944 5.427037 4.752191 4.395718 2.573426 3.147786 5.109710 5.420163 2.516248 3.096897 6.725711 6.963879 0.000000 5.447767 3.765256 5.132528 2.449629 3.642454 4.175065 2.734277 5.157107 2.181450 6.555402 1.111838 7.655112 2.158180 9.018440 3.188453 4.112360 4.394521 4.718124 3.033555 2.504703 5.322675 5.038603 3.098962 2.579789 6.914772 6.698340 1.764498 0.000000 11.019968 10.320829 12.244112 9.739219 9.180501 4.196766 5.194317 2.769383 6.582366 2.177053 7.689572 1.107543 9.061309 2.167799 9.686910 10.690173 4.737503 4.395708 5.075118 5.372246 2.538244 3.092867 6.709780 6.941349 2.539770 3.093153 7.647723 7.768726 0.000000 10.210868 9.557985 11.700475 9.458243 8.780141 4.196350 5.193659 2.769023 6.580959 2.176881 7.689357 1.107631 9.038338 2.167708 9.249434 10.051572 4.395193 4.736624 5.373059 5.072388 3.091950 2.537862 6.935706 6.710354 3.093016 2.539173 7.858194 7.576286 1.767279 0.000000 5.816838 4.730687 4.447532 1.989927 3.751174 5.984946 4.710971 7.237827 3.476747 8.510628 2.205851 9.770651 1.106333 11.039521 3.206594 4.282962 6.192589 6.092854 4.824294 4.952763 7.312975 7.396599 3.662875 3.826167 8.587713 8.658786 2.389457 2.707234 9.827358 9.889420 0.000000 5.173222 4.921329 4.576866 2.108118 2.522821 5.073428 4.153254 6.514266 2.644922 7.572533 2.213525 8.972013 1.103360 10.089482 2.583858 4.044964 5.103248 5.019212 4.533658 4.628464 6.764021 6.826400 2.539409 2.705192 7.537291 7.593406 2.807084 3.058497 9.155788 9.201818 1.817861 0.000000 10.902373 10.884128 12.745136 10.663473 9.490126 5.233328 6.620680 4.227817 7.727497 2.804204 9.088238 2.183042 10.241813 1.096004 10.213747 11.065086 5.117956 5.413408 6.973546 6.743801 4.760983 4.420784 7.846393 7.650264 3.127708 2.581939 9.379616 9.163615 3.091584 2.536904 11.198860 10.153058 0.000000 11.663285 11.559618 13.245899 10.913606 9.861685 5.233959 6.621545 4.228378 7.729016 2.804560 9.088776 2.183200 10.262410 1.095904 10.611539 11.648118 5.414796 5.118266 6.747207 6.972336 4.422107 4.761226 7.647865 7.853800 2.582514 3.128110 9.204510 9.323602 2.537379 3.091625 11.144485 10.111692 1.765953 0.000000 12.220171 11.877700 13.858879 11.594135 10.683402 6.003468 7.242482 4.708467 8.526528 3.492454 9.775189 2.177717 11.060369 1.095653 11.313846 12.204393 6.172923 6.172682 7.348099 7.345831 4.868747 4.868450 8.643759 8.647526 3.775866 3.775574 9.890157 9.822550 2.504967 2.504717 11.929044 11.061129 1.766458 1.766569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6902650 0.1085569 0.1015694</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">0.74386 1.22399 0.97467 1.01065 1.09409 0.89465 1.80357 1.78466 1.79998 0.22662 0.22867 0.22697 0.94111 0.69540 0.89484 0.91641 0.50391 0.82421 0.74386 1.22399 0.97459 1.01094 1.09275 0.89923 1.80136 1.80376 1.78307 0.22692 0.22667 0.22887 0.91161 0.94312 0.67419 0.86982 0.91490 0.47159 0.74386 1.22399 0.97457 1.01101 1.09304 0.89837 1.78426 1.80071 1.80322 0.22877 0.22699 0.22666 0.68958 0.90330 0.93648 0.49455 0.84505 0.90864 1.13234 0.85931 0.95024 0.87463 1.20981 1.00893 1.22621 0.39831 0.14203 0.40425 1.13248 0.85916 0.97819 0.83482 1.07545 1.27538 1.05456 0.30494 0.39954 0.24706 1.17429 0.81420 0.72378 0.61395 0.87252 0.90531 0.88416 0.07072 0.18575 0.14855 1.17428 0.81421 0.72366 0.61331 0.87308 0.90487 0.88536 0.06425 0.17151 0.15225 1.17429 0.81421 0.72442 0.61023 0.87272 0.90447 0.88461 0.06873 0.17714 0.15126 1.17427 0.81419 0.72244 0.62526 0.87082 0.91442 0.88259 0.05919 0.18922 0.13979 1.17430 0.81422 0.72534 0.60526 0.87152 0.90450 0.88385 0.05935 0.17613 0.14586 1.17427 0.81420 0.72538 0.61706 0.86003 0.91939 0.89611 0.03683 0.21674 0.14761 1.17429 0.81427 0.72491 0.59901 0.86810 0.90491 0.88714 0.07339 0.16667 0.14708 1.17444 0.81408 0.75137 0.64035 0.85504 0.78260 0.94399 0.09382 0.10936 0.15756 1.17423 0.81433 0.72646 0.67276 0.90263 0.91020 0.90600 0.19179 0.21090 0.20026 1.17447 0.81408 0.80236 0.09600 0.82743 0.83459 0.83737 0.05538 0.00117 0.07564 1.17442 0.81367 0.69343 1.09369 0.86233 0.85958 0.84914 0.20382 0.22825 0.20916 0.51448 0.28163 0.51515 0.28811 0.51541 0.29239 0.51472 0.28838 0.51530 0.29101 0.51514 0.28878 0.51506 0.28282 0.51124 0.24952 0.51505 0.29285 0.51482 0.29124 0.51185 0.27072 0.50741 0.25992 0.51514 0.28876 0.51505 0.28793 0.51426 0.25457 0.51130 0.25466 0.51506 0.27108 0.51517 0.27180 0.51576 0.26617</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3525 -2.5881 0.3701</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9435</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.1428 -114.1605 -121.2485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8747 -1.6296 2.1431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9588 6.0234 -1.0646 -3.8747 -1.6296 2.1431</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-127.2023 -96.9826 -67.7151 -35.7743 -45.7789 -32.5179 -46.6707 -29.9762 -26.9752 0.7055</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11913.3356 -1434.2355 -677.4575 -187.6246 -487.7570 -216.9646 -57.8248 -401.1881 -27.9797 -2208.9545 -2096.3033 -366.0840 6.4742 -151.1979 -66.5440</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="Cl"
                                 id="a1"
                                 x3="3.919476"
                                 y3="2.403481"
                                 z3="-1.373937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.370082"
                                 y3="2.021593"
                                 z3="1.193369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.135404"
                                 y3="0.789027"
                                 z3="0.869082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.667622"
                                 y3="-0.949605"
                                 z3="0.451577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.638105"
                                 y3="-0.252591"
                                 z3="-1.781418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.734105"
                                 y3="-0.229387"
                                 z3="-0.172119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.815991"
                                 y3="-1.306303"
                                 z3="0.447872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.208216"
                                 y3="-0.356223"
                                 z3="0.274368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.347845"
                                 y3="-1.196802"
                                 z3="-0.021054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.127818"
                                 y3="0.727347"
                                 z3="-0.332249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.563848"
                                 y3="-2.25262"
                                 z3="0.642914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.604429"
                                 y3="0.590498"
                                 z3="0.10471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.001954"
                                 y3="-2.257918"
                                 z3="0.115882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.516885"
                                 y3="1.678029"
                                 z3="-0.50246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.897156"
                                 y3="-0.072185"
                                 z3="-0.577336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.552588"
                                 y3="1.221125"
                                 z3="-0.012407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.353595"
                                 y3="0.777218"
                                 z3="0.099418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.679654"
                                 y3="-0.293093"
                                 z3="-1.27899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.208505"
                                 y3="-2.313347"
                                 z3="0.193176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.856155"
                                 y3="-1.227393"
                                 z3="1.554644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.590579"
                                 y3="-1.360082"
                                 z3="-0.006715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.261889"
                                 y3="-0.302802"
                                 z3="1.38219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.301762"
                                 y3="-1.305577"
                                 z3="-1.123765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.032668"
                                 y3="-0.182512"
                                 z3="0.212228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.069344"
                                 y3="0.681511"
                                 z3="-1.440041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.753216"
                                 y3="1.73175"
                                 z3="-0.043562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.152944"
                                 y3="-3.26826"
                                 z3="0.463757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.576459"
                                 y3="-2.104612"
                                 z3="1.74006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.977969"
                                 y3="-0.4127"
                                 z3="-0.18625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.662068"
                                 y3="0.633897"
                                 z3="1.211767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.628462"
                                 y3="-3.00842"
                                 z3="0.624728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.044295"
                                 y3="-2.395452"
                                 z3="-0.979153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.182755"
                                 y3="2.688876"
                                 z3="-0.201111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.501372"
                                 y3="1.636694"
                                 z3="-1.608037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.56591"
                                 y3="1.557439"
                                 z3="-0.174635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                        </bondArray>
                        <formula concise="C11H19Cl3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.47549999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19Cl3O2/c1-2-3-4-5-6-7-8-9-16-10(15)11(12,13)14/h2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,15,16,1,2,3,5,4/E:(12,13,14)/CRV:10.3,15.1/rA:35ClClClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s4s11;s12;s4s5;s1s2s3s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.022833 0.000000 3.019285 3.044895 0.000000 4.017814 3.076817 3.047475 0.000000 2.977024 3.754078 3.787694 2.339437 0.000000 7.255790 5.743187 8.003152 5.485104 5.608120 0.000000 7.069445 5.399432 7.272532 4.497780 5.091071 1.545015 0.000000 8.740266 7.054969 9.432313 6.903670 7.149063 1.545459 2.579826 0.000000 5.744768 4.384064 5.899312 3.062275 3.592535 2.579331 1.545100 3.961857 0.000000 9.260025 7.760225 10.333476 8.012206 7.960523 2.582799 3.963903 1.545243 5.162106 0.000000 6.083355 4.672727 5.495625 2.482000 3.765640 3.954016 2.568499 5.148276 1.544924 6.498170 0.000000 10.780810 9.152872 11.766366 9.405486 9.470623 3.965887 5.161856 2.582034 6.508080 1.545975 7.730277 0.000000 5.255957 4.428397 4.435053 1.505817 2.832978 5.160246 3.948733 6.496752 2.581913 7.742499 1.531647 9.065508 0.000000 11.492436 10.037230 12.757424 10.561194 10.415701 5.159685 6.504580 3.960925 7.738962 2.576899 9.058704 1.544006 10.319027 0.000000 2.794393 2.792331 2.800637 1.371574 1.244775 5.648009 4.978740 7.161871 3.479116 8.068428 3.418719 9.549055 2.461578 10.560355 0.000000 1.840201 1.868947 1.862535 2.389668 2.477401 6.453836 5.951587 7.924667 4.589098 8.700320 4.629138 10.177249 3.811123 11.089731 1.556080 0.000000 6.645820 5.005829 7.528454 5.321518 5.432781 1.109853 2.179793 2.180577 2.816789 2.808049 4.241082 4.254937 5.308778 5.275726 5.361890 5.923896 0.000000 7.129449 6.080310 8.176817 5.658554 5.341594 1.110039 2.180496 2.180232 2.799362 2.816226 4.248973 4.254318 5.265326 5.280826 5.625116 6.537425 1.775356 0.000000 7.890277 6.384008 8.000911 5.069830 5.624532 2.180043 1.110439 2.799245 2.180510 4.247856 2.809251 5.269183 4.211534 6.677866 5.628879 6.762023 3.095389 2.543754 0.000000 7.424132 5.342987 7.308751 4.664599 5.681365 2.179110 1.110308 2.816067 2.181458 4.252664 2.781862 5.287073 4.244647 6.687078 5.336086 6.140471 2.526577 3.095246 1.776807 0.000000 9.405037 7.831138 9.999022 7.284229 7.525288 2.179983 2.812095 1.110379 4.245898 2.179899 5.271314 2.805846 6.654520 4.247252 7.619085 8.542472 3.095708 2.531557 2.573508 3.151590 0.000000 9.047371 7.030043 9.474412 7.021575 7.590839 2.180686 2.803994 1.110407 4.253007 2.179528 5.257000 2.813794 6.682944 4.250952 7.425958 8.082902 2.540380 3.096036 3.110053 2.583053 1.776214 0.000000 5.624815 4.855711 6.158051 3.380187 3.191254 2.824908 2.182414 4.256340 1.109021 5.296234 2.183421 6.695361 2.784024 7.832363 3.471732 4.740818 3.169263 2.589129 2.526975 3.097761 4.432236 4.792491 0.000000 4.930573 3.359199 5.235767 2.754760 3.281437 2.793735 2.176230 4.244896 1.108150 5.268294 2.180136 6.682826 2.862635 7.808210 2.973361 3.796115 2.574501 3.097201 3.092521 2.541950 4.775879 4.452696 1.777075 0.000000 9.152510 8.004732 10.463293 8.130154 7.771348 2.809040 4.254402 2.181200 5.275807 1.110282 6.684361 2.179685 7.814372 2.804026 8.048444 8.755972 3.123202 2.585809 4.452076 4.789221 2.540028 3.096102 5.174784 5.432041 0.000000 8.799813 7.235702 9.975292 7.905926 7.847890 2.817694 4.254241 2.181223 5.290011 1.110176 6.679643 2.179777 7.846987 2.802024 7.878280 8.321544 2.586457 3.150545 4.784810 4.438891 3.096325 2.532503 5.496147 5.160864 1.775695 0.000000 7.052129 5.781918 6.438228 3.420514 4.506783 4.239591 2.779609 5.247432 2.185582 6.669704 1.110164 7.789802 2.135568 9.177452 4.339294 5.651450 4.772983 4.462331 2.561545 3.064580 5.134539 5.397055 2.564977 3.098318 6.818902 7.023381 0.000000 6.418383 4.532275 5.469527 2.714256 4.481201 4.258254 2.833878 5.300777 2.186316 6.697256 1.107156 7.842394 2.166447 9.210835 3.858331 4.794685 4.425140 4.795679 3.192561 2.592587 5.504892 5.175346 3.100197 2.514846 7.053412 6.804735 1.778312 0.000000 11.317940 9.757827 12.218498 9.681556 9.748798 4.247845 5.276993 2.808361 6.678372 2.178091 7.807165 1.109323 9.172521 2.182102 9.888731 10.657966 4.783550 4.436654 5.148224 5.470596 2.574762 3.138339 6.800581 7.025725 2.532220 3.093308 7.708868 7.977633 0.000000 11.035686 9.138150 11.803468 9.493603 9.810108 4.253152 5.275640 2.807213 6.688851 2.178678 7.801887 1.109405 9.199394 2.181627 9.750806 10.304496 4.452056 4.787777 5.436727 5.165149 3.122774 2.582114 7.047678 6.817998 3.093723 2.534728 7.888646 7.757242 1.774714 0.000000 5.911857 5.068643 4.556871 2.066454 3.658446 6.092217 4.762525 7.341463 3.543642 8.662081 2.198681 9.923150 1.102130 11.232160 3.184122 4.375957 6.279163 6.258853 4.905672 4.914122 7.431709 7.441173 3.813544 3.859282 8.782659 8.798011 2.494318 2.504306 9.983936 9.996252 0.000000 5.167389 4.933181 4.807477 2.127439 2.363914 5.308130 4.257282 6.695048 2.842015 7.849176 2.200733 9.213636 1.104450 10.403684 2.507269 4.035984 5.529067 5.179335 4.412189 4.795623 6.785217 7.051459 2.590893 3.219182 7.764276 8.007202 2.533968 3.103747 9.271529 9.475117 1.813675 0.000000 11.167654 9.677114 12.509668 10.521144 10.372988 5.320488 6.721964 4.283292 7.864281 2.843863 9.227167 2.197993 10.436960 1.106465 10.457993 10.836858 5.202456 5.507439 7.065469 6.840505 4.811572 4.470843 8.009682 7.776764 3.167170 2.616022 9.473225 9.324756 3.108365 2.547602 11.375464 10.563815 0.000000 11.448953 10.268478 12.905145 10.692960 10.315447 5.317044 6.723954 4.284862 7.856218 2.843994 9.232622 2.198302 10.414082 1.106458 10.588295 11.176259 5.491240 5.203971 6.845556 7.076300 4.474105 4.816363 7.792680 7.961447 2.618273 3.163697 9.324133 9.510966 2.548616 3.108267 11.365556 10.381399 1.785509 0.000000 12.571355 11.030993 13.762479 11.526910 11.462456 6.099403 7.358665 4.780502 8.668681 3.540391 9.926602 2.204635 11.239266 1.105652 11.585324 12.124249 6.267114 6.268340 7.452172 7.467698 4.933901 4.940526 8.797377 8.781381 3.820272 3.818927 9.985656 10.032926 2.530443 2.529754 12.116106 11.351169 1.787168 1.787222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6056669 0.1109872 0.1022177</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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 51111 LenC2= 8450 LenP2D= 25368.</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= 222 RedAO= T EigKep= 1.52D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35.</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">-1959.70975201795</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1959.05071263582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.659039382132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.01835544877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.967642812949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.03190196987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013546521106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.12366396301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091761993135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13390931379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010245350784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13623096375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002321649954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13634048533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109521581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13635189238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011407053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13669677807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344885694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13669689507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13669697918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13669714721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13669719768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13669720092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13669720098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.13669720102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1960.13669720</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">1.954454447613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.569656942888e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.185956635532e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 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">-5.32106549e-01 -1.01822525e+00 1.45615442e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001952116 0.048285740 -0.024058422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020137084 0.002331745 0.053534846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051438702 -0.023405952 -0.004878161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008036477 -0.003052928 0.007006909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036068632 0.020875424 -0.056002878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683055 -0.001607071 0.005477123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001637851 0.001293981 -0.005457268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001023400 0.002310613 -0.005767327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000470896 0.004382198 0.002199924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002055480 -0.001419260 0.005390224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004768081 -0.004729099 0.001401669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000860171 0.000637057 -0.000446962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009826371 -0.013526480 0.005537928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005704301 0.001523365 0.001771216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031762269 -0.014751081 0.043562610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018281531 -0.011162444 -0.018280181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000599286 0.001168794 0.000959556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642382 -0.001847014 -0.000678112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001083942 -0.002163130 -0.000380948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763909 0.001585315 0.000641456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785480 -0.001905318 -0.000699593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000634535 0.001705381 0.000747568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563908 -0.001765470 -0.000340355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002385272 -0.003010696 0.001861366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000736281 -0.001932479 -0.000899953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000718351 0.001816187 0.000823557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000430521 -0.000159418 -0.001651858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509411 -0.001360463 -0.002572500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000338053 -0.001429602 -0.000427964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001219014 0.000723872 0.000447608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005437829 -0.001758647 -0.003905229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253936 -0.000963018 -0.000769228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003016391 0.005949701 -0.001304345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755870 -0.003901528 -0.005618805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006467255 0.001261729 0.002776527</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056002878</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013507888</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16281392502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16323565691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000421731886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16315425826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081398651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16315423390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16315436339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16315450472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16315460273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16315460477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16315460495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16315460497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1960.16315460</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.953332134815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.510619301687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.157172244452e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   939524096 MDV=   632987080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987080 LenY=   632937355</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-100.732523 -100.732120 -100.732080 -18.835422 -18.796653 -10.093130 -10.071250 -9.973597 -9.913708 -9.898011 -9.893543 -9.888482 -9.886927 -9.886663 -9.884816 -9.878109 -9.211058 -9.210762 -9.210688 -7.037868 -7.037773 -7.037573 -7.022849 -7.022441 -7.022391 -7.022366 -7.021967 -7.021891 -1.044087 -0.967862 -0.866377 -0.773096 -0.772671 -0.745256 -0.723897 -0.699960 -0.669748 -0.641484 -0.609384 -0.571077 -0.537922 -0.518337 -0.515415 -0.509474 -0.487746 -0.460106 -0.447407 -0.431882 -0.426030 -0.418258 -0.411214 -0.402521 -0.382572 -0.381713 -0.368330 -0.364975 -0.352161 -0.340835 -0.327533 -0.321528 -0.314889 -0.312990 -0.310871 -0.307256 -0.303352 -0.292809 -0.291183 -0.288466 -0.286286 -0.280049 -0.278567 -0.277800 -0.272911 -0.271929 -0.260367 -0.257266 -0.107911 -0.099434 -0.053195 -0.006567 0.031079 0.074162 0.079927 0.087342 0.091275 0.097693 0.109130 0.120828 0.122714 0.133476 0.139364 0.147193 0.155385 0.157411 0.158309 0.165961 0.168143 0.176613 0.179654 0.183534 0.187084 0.195221 0.196722 0.209323 0.213780 0.217385 0.228827 0.234272 0.240235 0.248928 0.252687 0.267223 0.274351 0.279727 0.281239 0.291815 0.298805 0.303735 0.308636 0.310717 0.323729 0.327814 0.339013 0.355391 0.358044 0.366318 0.373284 0.373852 0.389183 0.403712 0.421438 0.424304 0.431227 0.445653 0.462987 0.487297 0.491430 0.493423 0.502909 0.521794 0.536142 0.540046 0.554341 0.564418 0.577976 0.580559 0.602722 0.635074 0.662900 0.664574 0.686644 0.707250 0.716113 0.718132 0.746866 0.763344 0.786285 0.804495 0.823589 0.840297 0.858574 0.865445 0.892675 0.910826 0.916842 0.936837 0.965549 0.972541 0.982572 0.985753 0.996010 1.012062 1.029692 1.041945 1.055266 1.084721 1.094261 1.100664 1.112812 1.115277 1.134438 1.157299 1.167284 1.177623 1.187588 1.195507 1.223822 1.257752 1.271547 1.332400 1.424914 1.533984 1.656458 1.707389 5.841092 5.843366 5.862685 5.868115 5.880475 5.885811 5.888012 5.891753 5.893468 8.547973 8.671951 8.715215 22.324991 22.462109 22.489100 22.520956 22.563424 22.597756 22.627334 22.650257 22.668190 22.684186 22.690306 41.485921 41.507543 217.418668 217.549182 217.599571</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">137.016949 137.016946 137.016903 29.115460 29.116624 15.960739 15.957317 15.958689 15.957293 15.957865 15.958001 15.958111 15.958940 15.958170 15.958268 15.957722 21.398465 21.398302 21.398394 20.478394 20.477869 20.478235 20.498085 20.498108 20.498703 20.498176 20.498737 20.498839 2.491128 2.816190 2.308723 3.132444 3.149319 1.465784 1.392610 1.475269 1.646698 1.815372 1.691245 1.671028 1.584359 1.430216 1.480743 1.212746 1.848300 1.739005 2.107600 0.996741 1.577716 1.787700 1.434440 1.372399 1.152775 1.299679 1.277075 1.259321 1.244496 1.292440 1.547529 1.505569 1.712522 2.211236 1.760612 1.595798 2.099501 1.442686 1.272087 2.238855 2.331880 2.092532 1.166843 1.288439 2.602021 1.015247 1.636174 2.548669 2.543792 3.050568 2.700948 2.622432 2.332048 1.432570 1.025348 1.055703 0.955734 1.194266 1.578882 1.070715 1.382876 1.273348 0.936409 1.411580 1.136326 1.174323 1.154501 1.216357 1.073170 1.127688 1.283950 1.044948 1.547316 1.334956 1.180111 1.380954 1.435064 1.468046 1.683002 1.512024 1.631904 1.362049 1.455616 1.696497 1.746439 1.475481 1.397968 1.587146 1.442175 1.129102 1.129482 1.758262 1.546478 1.959092 1.578407 1.746447 1.768002 1.777630 1.647850 1.935758 1.998358 1.989912 1.791232 2.095887 2.276835 2.323569 3.011558 1.810854 2.564029 2.370635 2.487902 2.503008 1.576141 1.674607 2.865345 2.665274 3.211348 2.473141 3.009877 2.725900 2.527061 2.843126 2.800344 2.963231 2.823283 3.204123 2.948712 2.753319 2.461176 2.696677 2.815702 3.017667 3.018404 3.000641 3.103143 3.112580 3.042722 3.133723 3.249654 3.276813 2.517867 3.098623 3.163203 3.084517 3.110964 3.231291 2.797108 2.579106 2.675487 2.766231 2.705594 2.639475 2.695881 2.664668 2.554239 2.583646 2.699932 2.646342 3.118260 2.724975 2.855126 2.702406 2.747298 2.824745 5.188608 5.181026 16.520751 16.522496 16.537139 16.532961 16.515836 16.539062 16.535405 16.550925 16.556182 34.745017 34.775967 34.801575 57.407632 57.406732 57.388415 57.410732 57.412573 57.408437 57.399677 57.387973 57.379640 57.377242 57.371656 105.848047 105.842320 561.633699 561.776183 561.831451</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.953332134815D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3300.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T12:42:26.000+01:00</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.211773 0.198742 0.206980 -0.206063 -0.161570 -0.393225 -0.376792 -0.382075 -0.392194 -0.360325 -0.407614 -0.359784 -0.322609 -0.709547 0.481508 -0.987479 0.203890 0.196740 0.192202 0.196901 0.193690 0.196072 0.202119 0.239245 0.192092 0.193945 0.217427 0.232678 0.196100 0.197027 0.231168 0.234033 0.213852 0.213028 0.218065</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="71">-10.09313 -10.07125 -9.97360 -9.91371 -9.89801 -9.89354 -9.88848 -9.88693 -9.88666 -9.88482 -9.87811 -9.21106 -9.21076 -9.21069 -7.03787 -7.03777 -7.03757 -7.02285 -7.02244 -7.02239 -7.02237 -7.02197 -7.02189 -1.04409 -0.96786 -0.86638 -0.77310 -0.77267 -0.74526 -0.72390 -0.69996 -0.66975 -0.64148 -0.60938 -0.57108 -0.53792 -0.51834 -0.51542 -0.50947 -0.48775 -0.46011 -0.44741 -0.43188 -0.42603 -0.41826 -0.41121 -0.40252 -0.38257 -0.38171 -0.36833 -0.36497 -0.35216 -0.34083 -0.32753 -0.32153 -0.31489 -0.31299 -0.31087 -0.30726 -0.30335 -0.29281 -0.29118 -0.28847 -0.28629 -0.28005 -0.27857 -0.27780 -0.27291 -0.27193 -0.26037 -0.25727</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.10791 -0.09943 -0.05320 -0.00657 0.03108 0.07416 0.07993 0.08734 0.09127 0.09769 0.10913 0.12083 0.12271 0.13348 0.13936 0.14719 0.15539 0.15741 0.15831 0.16596 0.16814 0.17661 0.17965 0.18353 0.18708 0.19522 0.19672 0.20932 0.21378 0.21738 0.22883 0.23427 0.24024 0.24893 0.25269 0.26722 0.27435 0.27973 0.28124 0.29182 0.29880 0.30374 0.30864 0.31072 0.32373 0.32781 0.33901 0.35539 0.35804 0.36632 0.37328 0.37385 0.38918 0.40371 0.42144 0.42430 0.43123 0.44565 0.46299 0.48730 0.49143 0.49342 0.50291 0.52179 0.53614 0.54005 0.55434 0.56442 0.57798 0.58056 0.60272 0.63507 0.66290 0.66457 0.68664 0.70725 0.71611 0.71813 0.74687 0.76334 0.78628 0.80449 0.82359 0.84030 0.85857 0.86544 0.89267 0.91083 0.91684 0.93684 0.96555 0.97254 0.98257 0.98575 0.99601 1.01206 1.02969 1.04194 1.05527 1.08472 1.09426 1.10066 1.11281 1.11528 1.13444 1.15730 1.16728 1.17762 1.18759 1.19551 1.22382 1.25775 1.27155 1.33240 1.42491 1.53398 1.65646 1.70739 5.84109 5.84337 5.86269 5.86812 5.88047 5.88581 5.88801 5.89175 5.89347 8.54797 8.67195 8.71522 22.32499 22.46211 22.48910 22.52096 22.56342 22.59776 22.62733 22.65026 22.66819 22.68419 22.69031 41.48592 41.50754 217.41867 217.54918 217.59957</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">0.74388 1.22395 0.97500 1.01090 1.09936 0.90328 1.80231 1.79364 1.79048 0.22709 0.22800 0.22831 0.92092 0.80816 0.76700 0.91385 0.75336 0.66358 0.74388 1.22395 0.97496 1.01115 1.09689 0.90983 1.79355 1.79925 1.79352 0.22816 0.22762 0.22817 0.80491 0.87880 0.80452 0.74889 0.87139 0.75377 0.74388 1.22395 0.97493 1.01123 1.09702 0.90950 1.78626 1.80214 1.79795 0.22894 0.22724 0.22765 0.71028 0.91697 0.86292 0.60418 0.91988 0.83695 1.13240 0.85928 0.95198 0.89430 1.20937 1.03356 1.17435 0.41812 0.20691 0.34410 1.13257 0.85908 0.98236 0.85667 1.05107 1.25194 1.06148 0.36526 0.41225 0.21890 1.17431 0.81422 0.72339 0.62086 0.86358 0.88792 0.90104 0.06509 0.15195 0.18131 1.17430 0.81420 0.72280 0.62568 0.85983 0.89136 0.90120 0.05523 0.15346 0.17652 1.17431 0.81422 0.72394 0.61772 0.86216 0.88898 0.90020 0.06349 0.14865 0.17713 1.17429 0.81423 0.72291 0.62562 0.86394 0.89267 0.90364 0.05490 0.14369 0.16613 1.17432 0.81424 0.72481 0.61247 0.86233 0.88721 0.90009 0.05244 0.14950 0.17654 1.17429 0.81422 0.72633 0.61463 0.84770 0.90397 0.91425 0.02953 0.16390 0.18061 1.17431 0.81428 0.72450 0.60697 0.85817 0.88825 0.90219 0.07493 0.13820 0.17440 1.17447 0.81408 0.74901 0.65385 0.88544 0.70464 0.97806 0.10187 0.07839 0.18455 1.17426 0.81436 0.72496 0.68431 0.90074 0.89035 0.90770 0.19940 0.18357 0.21628 1.17458 0.81413 0.80498 0.13658 0.77490 0.83563 0.84174 0.11318 -0.03763 0.05352 1.17484 0.81361 0.70655 1.08007 0.77611 0.83883 0.77349 0.18169 0.19009 0.19419 0.51341 0.29064 0.51347 0.29198 0.51367 0.29691 0.51343 0.29318 0.51365 0.29781 0.51363 0.29671 0.51261 0.28289 0.51349 0.27792 0.51345 0.29786 0.51345 0.29721 0.50915 0.28610 0.51150 0.26441 0.51420 0.29133 0.51415 0.29111 0.51446 0.24887 0.50834 0.24849 0.51090 0.27881 0.51092 0.27899 0.51139 0.27336</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.146945 0.106766 0.118140 -0.224370 -0.191583 -0.383659 -0.374587 -0.370796 -0.362021 -0.353952 -0.369419 -0.356206 -0.324366 -0.695931 0.488391 -0.729468 0.195948 0.194544 0.189418 0.193391 0.188543 0.189661 0.204494 0.208593 0.188690 0.189340 0.204747 0.224085 0.194468 0.194744 0.236665 0.243165 0.210285 0.210083 0.215253</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.99077330e-01 -1.06727091e+00 4.28192803e-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">-1.7769 -2.7127 1.0884</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4206</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.7437 -113.1660 -123.7224</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0528 1.8121 -0.3016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1997 7.3780 -3.1784 -5.0528 1.8121 -0.3016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.9676 -133.2458 6.1471 -23.4615 -57.2394 3.5166 -48.3901 -34.9762 -2.1198 -7.7235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11559.2786 -1696.6789 -657.8778 -268.5027 -63.3460 -292.9796 69.2278 -46.9283 70.1761 -2211.9144 -2045.6669 -390.0612 27.3442 -39.4544 -77.2416</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1960.1631546</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.943E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.015E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1223578,5.4853937,-2.3630359,-3.756624,1.347227,-0.2242482</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H19Cl3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6990773 -1.0672709 0.4281928</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.91947551"
                        y3="2.40348107"
                        z3="-1.37393741">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001182 -0.000001326 0.000019843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004352 -0.000002830 0.000001909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008298 0.000005374 0.000006179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014491 0.000012386 0.000008125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001813 -0.000000048 -0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004570 -0.000000072 0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001702 0.000000979 -0.000004081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003899 -0.000003184 -0.000004747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000581 0.000000318 -0.000003313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000450 -0.000001278 -0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003315 -0.000001046 -0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000694 -0.000005283 -0.000010355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011854 -0.000008916 -0.000002446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003865 -0.000001716 -0.000001080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005957 0.000001633 0.000010168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000119 0.000015010 0.000013368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004575 0.000000057 0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003815 0.000001851 -0.000002736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001893 0.000000330 -0.000004496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001642 -0.000002484 0.000000529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003774 -0.000000457 -0.000006853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003345 -0.000003452 -0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002097 0.000002172 -0.000000654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004121 0.000000164 0.000005380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003919 0.000000284 -0.000004293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003825 -0.000000926 0.000000308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002538 0.000000661 -0.000002252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000588 -0.000002421 -0.000001302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002629 -0.000001672 -0.000006339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003897 -0.000003429 -0.000001439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002224 0.000003492 0.000000357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004620 0.000003634 0.000001716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004843 -0.000002455 0.000000399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003141 0.000000922 -0.000005790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002009 -0.000006269 -0.000007756</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.37008229"
                        y3="2.02159262"
                        z3="1.19336929"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.13540415"
                        y3="0.78902723"
                        z3="0.86908214"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.66762196"
                        y3="-0.94960542"
                        z3="0.45157678"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.63810453"
                        y3="-0.25259122"
                        z3="-1.78141757"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.73410459"
                        y3="-0.22938718"
                        z3="-0.17211934"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.81599059"
                        y3="-1.30630318"
                        z3="0.44787175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.20821643"
                        y3="-0.35622285"
                        z3="0.2743682"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.34784514"
                        y3="-1.19680241"
                        z3="-0.02105414"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.12781835"
                        y3="0.72734749"
                        z3="-0.33224852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.56384772"
                        y3="-2.2526202"
                        z3="0.64291412"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.60442907"
                        y3="0.59049849"
                        z3="0.10471029"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.00195431"
                        y3="-2.25791756"
                        z3="0.11588211"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.51688477"
                        y3="1.67802916"
                        z3="-0.50246031"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.89715608"
                        y3="-0.07218506"
                        z3="-0.57733648"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.55258789"
                        y3="1.22112461"
                        z3="-0.01240689"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.35359453"
                        y3="0.77721766"
                        z3="0.09941815"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.67965401"
                        y3="-0.29309286"
                        z3="-1.2789904"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.20850541"
                        y3="-2.31334735"
                        z3="0.19317629"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.85615502"
                        y3="-1.22739275"
                        z3="1.55464401"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.59057871"
                        y3="-1.36008164"
                        z3="-0.00671548"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.26188876"
                        y3="-0.30280209"
                        z3="1.38218967"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.30176238"
                        y3="-1.3055772"
                        z3="-1.12376511"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.03266847"
                        y3="-0.18251163"
                        z3="0.21222769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.06934446"
                        y3="0.68151106"
                        z3="-1.44004143"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.75321622"
                        y3="1.73175"
                        z3="-0.04356191"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.15294358"
                        y3="-3.26826004"
                        z3="0.46375667"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.57645948"
                        y3="-2.10461166"
                        z3="1.74005974"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.97796908"
                        y3="-0.41270007"
                        z3="-0.18625018"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.6620683"
                        y3="0.63389719"
                        z3="1.21176672"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6284621"
                        y3="-3.00842029"
                        z3="0.62472846"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.04429505"
                        y3="-2.39545155"
                        z3="-0.97915309"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.1827551"
                        y3="2.6888757"
                        z3="-0.20111112"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.50137195"
                        y3="1.63669404"
                        z3="-1.60803662"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.56591026"
                        y3="1.55743888"
                        z3="-0.17463509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.47549999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19Cl3O2/c1-2-3-4-5-6-7-8-9-16-10(15)11(12,13)14/h2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,15,16,1,2,3,5,4/E:(12,13,14)/CRV:10.3,15.1/rA:35ClClClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s4s11;s12;s4s5;s1s2s3s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244464</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H19Cl3O2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="Cl"
                        id="a1"
                        x3="3.91948"
                        y3="2.40348"
                        z3="-1.37394"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.37008"
                        y3="2.02159"
                        z3="1.19337"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.1354"
                        y3="0.78903"
                        z3="0.86908"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.66762"
                        y3="-0.94961"
                        z3="0.45158"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.63811"
                        y3="-0.25259"
                        z3="-1.78142"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.73411"
                        y3="-0.22939"
                        z3="-0.17212"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.81599"
                        y3="-1.3063"
                        z3="0.44787"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.20822"
                        y3="-0.35622"
                        z3="0.27437"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.34785"
                        y3="-1.1968"
                        z3="-0.02105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.12782"
                        y3="0.72735"
                        z3="-0.33225"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.56385"
                        y3="-2.25262"
                        z3="0.64291"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.60443"
                        y3="0.5905"
                        z3="0.10471"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.00195"
                        y3="-2.25792"
                        z3="0.11588"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.51689"
                        y3="1.67803"
                        z3="-0.50246"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.89716"
                        y3="-0.07219"
                        z3="-0.57734"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.55259"
                        y3="1.22113"
                        z3="-0.01241"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3536"
                        y3="0.77722"
                        z3="0.09942"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.67965"
                        y3="-0.29309"
                        z3="-1.27899"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.20851"
                        y3="-2.31335"
                        z3="0.19318"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.85616"
                        y3="-1.22739"
                        z3="1.55464"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.59058"
                        y3="-1.36008"
                        z3="-0.00672"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.26189"
                        y3="-0.3028"
                        z3="1.38219"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.30176"
                        y3="-1.30558"
                        z3="-1.12377"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.03267"
                        y3="-0.18251"
                        z3="0.21223"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.06934"
                        y3="0.68151"
                        z3="-1.44004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.75322"
                        y3="1.73175"
                        z3="-0.04356"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.15294"
                        y3="-3.26826"
                        z3="0.46376"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.57646"
                        y3="-2.10461"
                        z3="1.74006"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.97797"
                        y3="-0.4127"
                        z3="-0.18625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.66207"
                        y3="0.6339"
                        z3="1.21177"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62846"
                        y3="-3.00842"
                        z3="0.62473"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.04429"
                        y3="-2.39545"
                        z3="-0.97915"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.18276"
                        y3="2.68888"
                        z3="-0.20111"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.50137"
                        y3="1.63669"
                        z3="-1.60804"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.56591"
                        y3="1.55744"
                        z3="-0.17464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="C11H19Cl3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.47549999999984</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/C11H19Cl3O2/c1-2-3-4-5-6-7-8-9-16-10(15)11(12,13)14/h2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,15,16,1,2,3,5,4/E:(12,13,14)/CRV:10.3,15.1/rA:35ClClClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s4s11;s12;s4s5;s1s2s3s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-22862.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=000244464-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">000244464</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000128 0.000045 0.111646 0.025902</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">-9.065744e-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">1439.9517725344</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="Cl"
                                 id="a1"
                                 x3="3.919476"
                                 y3="2.403481"
                                 z3="-1.373937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.370082"
                                 y3="2.021593"
                                 z3="1.193369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.135404"
                                 y3="0.789027"
                                 z3="0.869082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.667622"
                                 y3="-0.949605"
                                 z3="0.451577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.638105"
                                 y3="-0.252591"
                                 z3="-1.781418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.734105"
                                 y3="-0.229387"
                                 z3="-0.172119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.815991"
                                 y3="-1.306303"
                                 z3="0.447872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.208216"
                                 y3="-0.356223"
                                 z3="0.274368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.347845"
                                 y3="-1.196802"
                                 z3="-0.021054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.127818"
                                 y3="0.727347"
                                 z3="-0.332249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.563848"
                                 y3="-2.25262"
                                 z3="0.642914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.604429"
                                 y3="0.590498"
                                 z3="0.10471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.001954"
                                 y3="-2.257918"
                                 z3="0.115882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.516885"
                                 y3="1.678029"
                                 z3="-0.50246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.897156"
                                 y3="-0.072185"
                                 z3="-0.577336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.552588"
                                 y3="1.221125"
                                 z3="-0.012407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.353595"
                                 y3="0.777218"
                                 z3="0.099418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.679654"
                                 y3="-0.293093"
                                 z3="-1.27899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.208505"
                                 y3="-2.313347"
                                 z3="0.193176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.856155"
                                 y3="-1.227393"
                                 z3="1.554644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.590579"
                                 y3="-1.360082"
                                 z3="-0.006715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.261889"
                                 y3="-0.302802"
                                 z3="1.38219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.301762"
                                 y3="-1.305577"
                                 z3="-1.123765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.032668"
                                 y3="-0.182512"
                                 z3="0.212228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.069344"
                                 y3="0.681511"
                                 z3="-1.440041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.753216"
                                 y3="1.73175"
                                 z3="-0.043562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.152944"
                                 y3="-3.26826"
                                 z3="0.463757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.576459"
                                 y3="-2.104612"
                                 z3="1.74006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.977969"
                                 y3="-0.4127"
                                 z3="-0.18625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.662068"
                                 y3="0.633897"
                                 z3="1.211767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.628462"
                                 y3="-3.00842"
                                 z3="0.624728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.044295"
                                 y3="-2.395452"
                                 z3="-0.979153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.182755"
                                 y3="2.688876"
                                 z3="-0.201111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.501372"
                                 y3="1.636694"
                                 z3="-1.608037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.56591"
                                 y3="1.557439"
                                 z3="-0.174635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                        </bondArray>
                        <formula concise="C11H19Cl3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.47549999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19Cl3O2/c1-2-3-4-5-6-7-8-9-16-10(15)11(12,13)14/h2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,15,16,1,2,3,5,4/E:(12,13,14)/CRV:10.3,15.1/rA:35ClClClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s4s11;s12;s4s5;s1s2s3s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.022833 0.000000 3.019284 3.044895 0.000000 4.017814 3.076817 3.047474 0.000000 2.977024 3.754079 3.787693 2.339437 0.000000 7.255791 5.743187 8.003152 5.485104 5.608121 0.000000 7.069446 5.399432 7.272532 4.497781 5.091072 1.545015 0.000000 8.740266 7.054968 9.432312 6.903670 7.149063 1.545458 2.579825 0.000000 5.744768 4.384064 5.899312 3.062275 3.592536 2.579331 1.545100 3.961857 0.000000 9.260025 7.760225 10.333476 8.012205 7.960523 2.582798 3.963902 1.545243 5.162106 0.000000 6.083355 4.672727 5.495625 2.482000 3.765640 3.954016 2.568500 5.148276 1.544924 6.498170 0.000000 10.780811 9.152872 11.766366 9.405486 9.470624 3.965886 5.161856 2.582034 6.508080 1.545976 7.730277 0.000000 5.255958 4.428398 4.435053 1.505818 2.832979 5.160246 3.948733 6.496751 2.581913 7.742498 1.531646 9.065508 0.000000 11.492437 10.037230 12.757424 10.561195 10.415702 5.159685 6.504580 3.960926 7.738962 2.576899 9.058705 1.544006 10.319027 0.000000 2.794393 2.792330 2.800637 1.371573 1.244776 5.648010 4.978740 7.161870 3.479115 8.068428 3.418718 9.549055 2.461578 10.560355 0.000000 1.840200 1.868948 1.862535 2.389668 2.477401 6.453836 5.951587 7.924667 4.589098 8.700320 4.629138 10.177249 3.811124 11.089732 1.556081 0.000000 6.645820 5.005829 7.528455 5.321518 5.432782 1.109853 2.179793 2.180577 2.816789 2.808049 4.241082 4.254936 5.308778 5.275726 5.361890 5.923897 0.000000 7.129449 6.080310 8.176817 5.658554 5.341595 1.110039 2.180496 2.180231 2.799362 2.816225 4.248972 4.254318 5.265326 5.280826 5.625116 6.537425 1.775356 0.000000 7.890276 6.384007 8.000911 5.069830 5.624532 2.180042 1.110439 2.799245 2.180510 4.247856 2.809251 5.269183 4.211533 6.677866 5.628878 6.762023 3.095389 2.543753 0.000000 7.424133 5.342987 7.308751 4.664599 5.681366 2.179111 1.110308 2.816067 2.181458 4.252664 2.781862 5.287073 4.244646 6.687078 5.336086 6.140471 2.526578 3.095246 1.776807 0.000000 9.405038 7.831138 9.999022 7.284230 7.525289 2.179983 2.812095 1.110379 4.245899 2.179899 5.271315 2.805846 6.654520 4.247252 7.619085 8.542472 3.095709 2.531558 2.573509 3.151591 0.000000 9.047372 7.030043 9.474412 7.021575 7.590840 2.180686 2.803994 1.110407 4.253007 2.179528 5.257001 2.813793 6.682944 4.250952 7.425958 8.082902 2.540381 3.096036 3.110053 2.583053 1.776214 0.000000 5.624815 4.855710 6.158050 3.380186 3.191254 2.824908 2.182414 4.256340 1.109021 5.296234 2.183421 6.695361 2.784023 7.832364 3.471731 4.740818 3.169263 2.589129 2.526975 3.097761 4.432237 4.792491 0.000000 4.930574 3.359199 5.235767 2.754760 3.281438 2.793735 2.176229 4.244895 1.108149 5.268293 2.180135 6.682826 2.862635 7.808210 2.973361 3.796116 2.574502 3.097200 3.092520 2.541950 4.775879 4.452696 1.777075 0.000000 9.152510 8.004732 10.463293 8.130154 7.771348 2.809039 4.254401 2.181200 5.275807 1.110281 6.684361 2.179685 7.814371 2.804026 8.048443 8.755971 3.123201 2.585809 4.452075 4.789221 2.540028 3.096101 5.174784 5.432040 0.000000 8.799813 7.235702 9.975292 7.905926 7.847890 2.817693 4.254241 2.181223 5.290011 1.110177 6.679642 2.179778 7.846986 2.802024 7.878280 8.321544 2.586456 3.150545 4.784810 4.438891 3.096326 2.532503 5.496147 5.160864 1.775695 0.000000 7.052129 5.781918 6.438228 3.420514 4.506783 4.239592 2.779610 5.247432 2.185582 6.669704 1.110164 7.789802 2.135567 9.177452 4.339294 5.651450 4.772984 4.462331 2.561545 3.064580 5.134540 5.397056 2.564977 3.098318 6.818902 7.023381 0.000000 6.418383 4.532276 5.469527 2.714257 4.481202 4.258254 2.833878 5.300777 2.186316 6.697256 1.107156 7.842394 2.166447 9.210835 3.858331 4.794686 4.425140 4.795679 3.192561 2.592586 5.504891 5.175346 3.100197 2.514845 7.053412 6.804735 1.778311 0.000000 11.317941 9.757827 12.218497 9.681555 9.748799 4.247845 5.276993 2.808361 6.678372 2.178091 7.807165 1.109322 9.172520 2.182102 9.888731 10.657966 4.783550 4.436654 5.148224 5.470596 2.574761 3.138339 6.800581 7.025724 2.532220 3.093308 7.708868 7.977632 0.000000 11.035686 9.138149 11.803467 9.493602 9.810109 4.253151 5.275640 2.807213 6.688850 2.178679 7.801887 1.109406 9.199393 2.181627 9.750805 10.304496 4.452056 4.787776 5.436727 5.165149 3.122774 2.582113 7.047678 6.817998 3.093723 2.534728 7.888646 7.757242 1.774714 0.000000 5.911857 5.068643 4.556871 2.066454 3.658446 6.092218 4.762525 7.341462 3.543642 8.662081 2.198680 9.923150 1.102130 11.232160 3.184122 4.375957 6.279164 6.258853 4.905672 4.914122 7.431709 7.441173 3.813544 3.859282 8.782658 8.798011 2.494317 2.504306 9.983935 9.996251 0.000000 5.167390 4.933181 4.807477 2.127439 2.363915 5.308130 4.257282 6.695048 2.842015 7.849176 2.200733 9.213636 1.104450 10.403684 2.507269 4.035985 5.529067 5.179335 4.412188 4.795623 6.785218 7.051460 2.590892 3.219182 7.764276 8.007202 2.533968 3.103748 9.271529 9.475117 1.813674 0.000000 11.167654 9.677114 12.509667 10.521144 10.372988 5.320487 6.721963 4.283292 7.864281 2.843863 9.227167 2.197994 10.436960 1.106465 10.457993 10.836858 5.202455 5.507439 7.065470 6.840505 4.811572 4.470843 8.009682 7.776763 3.167170 2.616022 9.473225 9.324756 3.108365 2.547602 11.375464 10.563815 0.000000 11.448953 10.268477 12.905145 10.692960 10.315447 5.317044 6.723953 4.284862 7.856218 2.843995 9.232622 2.198303 10.414082 1.106458 10.588295 11.176259 5.491239 5.203971 6.845556 7.076300 4.474105 4.816363 7.792680 7.961447 2.618274 3.163697 9.324133 9.510966 2.548616 3.108268 11.365556 10.381399 1.785510 0.000000 12.571355 11.030992 13.762478 11.526910 11.462457 6.099402 7.358664 4.780502 8.668681 3.540391 9.926601 2.204635 11.239266 1.105651 11.585324 12.124249 6.267113 6.268339 7.452172 7.467698 4.933901 4.940526 8.797377 8.781380 3.820272 3.818927 9.985656 10.032925 2.530442 2.529754 12.116106 11.351169 1.787168 1.787222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H19Cl3O2</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="Cl"
                                 id="a1"
                                 x3="3.602845"
                                 y3="-2.09245"
                                 z3="1.11077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.065768"
                                 y3="-1.389683"
                                 z3="-1.395429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="4.760461"
                                 y3="-0.08973"
                                 z3="-0.829621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.202283"
                                 y3="1.439853"
                                 z3="-0.194639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.182618"
                                 y3="0.401562"
                                 z3="1.901675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.162375"
                                 y3="0.368578"
                                 z3="0.204331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.29345"
                                 y3="1.572657"
                                 z3="-0.222557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.635777"
                                 y3="0.491698"
                                 z3="-0.245525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.827152"
                                 y3="1.462838"
                                 z3="0.252042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.505693"
                                 y3="-0.716926"
                                 z3="0.167091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.03695"
                                 y3="2.652669"
                                 z3="-0.221687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.982214"
                                 y3="-0.58554"
                                 z3="-0.271845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.466703"
                                 y3="2.645546"
                                 z3="0.327581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.844797"
                                 y3="-1.79781"
                                 z3="0.140839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.464484"
                                 y3="0.424544"
                                 z3="0.68945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.191728"
                                 y3="-0.730994"
                                 z3="-0.057031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.727741"
                                 y3="-0.563414"
                                 z3="-0.21311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.124074"
                                 y3="0.260955"
                                 z3="1.308476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.7399"
                                 y3="2.507132"
                                 z3="0.178086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.316708"
                                 y3="1.665962"
                                 z3="-1.328693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.072232"
                                 y3="1.419398"
                                 z3="0.180881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.673817"
                                 y3="0.609654"
                                 z3="-1.348993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.799465"
                                 y3="1.399918"
                                 z3="1.35893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.392564"
                                 y3="0.517281"
                                 z3="-0.128813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.46247"
                                 y3="-0.842125"
                                 z3="1.269443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.076872"
                                 y3="-1.644351"
                                 z3="-0.26706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.42743"
                                 y3="3.606542"
                                 z3="0.105332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.069819"
                                 y3="2.678876"
                                 z3="-1.328045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.409939"
                                 y3="0.340393"
                                 z3="0.164383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.024736"
                                 y3="-0.458011"
                                 z3="-1.373076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.059839"
                                 y3="3.496026"
                                 z3="-0.046001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.489271"
                                 y3="2.612015"
                                 z3="1.431291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.455917"
                                 y3="-2.731584"
                                 z3="-0.307606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.844221"
                                 y3="-1.929196"
                                 z3="1.239468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.894753"
                                 y3="-1.678696"
                                 z3="-0.184539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                        </bondArray>
                        <formula concise="C11H19Cl3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.47549999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19Cl3O2/c1-2-3-4-5-6-7-8-9-16-10(15)11(12,13)14/h2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,15,16,1,2,3,5,4/E:(12,13,14)/CRV:10.3,15.1/rA:35ClClClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s4s11;s12;s4s5;s1s2s3s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6056670 0.1109872 0.1022177</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= 10731 NPrTT= 51111 LenC2= 8450 LenP2D= 25368.</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= 222 RedAO= T EigKep= 1.52D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35.</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">-1959.73360137768</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1957.46644401377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.267157363904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1959.41958665399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.953142640219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.08039680367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.660810149673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.01689721659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063499587072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.15559107820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138693861604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16244657965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006855501449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16304604907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000599469419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16312429943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078250368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313466634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010366906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313521682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000550484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313393612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001280699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313558731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001651189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313569335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313579247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313580716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313580725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1960.16313580727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1960.16313581</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">1.953332008251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.510618953880e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.157172037287e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   939524096 MDV=   632986712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986712 LenY=   632936987</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523520 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=311923002.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.89D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.01D+02 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.80D-01 1.81D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.84D-04 2.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.14D-07 3.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.19D-11 8.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.21D-15 1.89D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 483 with 108 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 154.43 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">179.547 5.759 148.199 3.674 -8.800 135.545</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">243.115 7.762 237.243 4.113 -25.378 276.078</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">PT1892.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T12:50:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.73254 -100.73213 -100.73208 -18.83543 -18.79665 -10.09313 -10.07125 -9.97359 -9.91370 -9.89801 -9.89354 -9.88848 -9.88693 -9.88666 -9.88481 -9.87811 -9.21107 -9.21077 -9.21069 -7.03788 -7.03778 -7.03758 -7.02286 -7.02245 -7.02240 -7.02237 -7.02197 -7.02190 -1.04409 -0.96786 -0.86638 -0.77310 -0.77267 -0.74525 -0.72390 -0.69996 -0.66975 -0.64148 -0.60938 -0.57108 -0.53792 -0.51834 -0.51542 -0.50947 -0.48775 -0.46011 -0.44741 -0.43188 -0.42603 -0.41826 -0.41121 -0.40252 -0.38257 -0.38171 -0.36833 -0.36497 -0.35216 -0.34083 -0.32753 -0.32153 -0.31489 -0.31299 -0.31087 -0.30726 -0.30336 -0.29281 -0.29119 -0.28847 -0.28629 -0.28005 -0.27857 -0.27780 -0.27291 -0.27193 -0.26037 -0.25727</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.10792 -0.09943 -0.05320 -0.00657 0.03108 0.07416 0.07992 0.08734 0.09127 0.09769 0.10913 0.12083 0.12271 0.13347 0.13936 0.14719 0.15539 0.15741 0.15830 0.16596 0.16814 0.17661 0.17965 0.18353 0.18708 0.19522 0.19672 0.20932 0.21378 0.21738 0.22883 0.23427 0.24023 0.24893 0.25269 0.26722 0.27436 0.27972 0.28124 0.29180 0.29880 0.30373 0.30863 0.31072 0.32373 0.32779 0.33901 0.35538 0.35804 0.36633 0.37328 0.37385 0.38918 0.40371 0.42143 0.42430 0.43123 0.44564 0.46299 0.48730 0.49143 0.49343 0.50291 0.52179 0.53614 0.54005 0.55434 0.56441 0.57798 0.58056 0.60272 0.63507 0.66292 0.66457 0.68662 0.70727 0.71611 0.71813 0.74685 0.76334 0.78629 0.80450 0.82359 0.84030 0.85857 0.86545 0.89267 0.91082 0.91683 0.93684 0.96555 0.97254 0.98257 0.98576 0.99601 1.01206 1.02969 1.04194 1.05526 1.08472 1.09426 1.10066 1.11280 1.11528 1.13444 1.15729 1.16728 1.17762 1.18758 1.19550 1.22380 1.25775 1.27154 1.33240 1.42491 1.53397 1.65648 1.70743 5.84107 5.84338 5.86269 5.86813 5.88048 5.88582 5.88801 5.89173 5.89347 8.54797 8.67194 8.71521 22.32499 22.46211 22.48910 22.52096 22.56342 22.59776 22.62733 22.65026 22.66819 22.68418 22.69030 41.48592 41.50754 217.41866 217.54917 217.59957</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.146973 0.106797 0.118159 -0.224404 -0.191609 -0.383644 -0.374594 -0.370812 -0.362124 -0.353940 -0.369278 -0.356185 -0.324284 -0.695978 0.488418 -0.729530 0.195947 0.194538 0.189425 0.193391 0.188547 0.189661 0.204489 0.208619 0.188686 0.189337 0.204699 0.224044 0.194460 0.194732 0.236656 0.243136 0.210297 0.210098 0.215274</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">Cl Cl Cl O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.146973 0.106797 0.118159 -0.224404 -0.191609 0.006841 0.008221 0.007397 0.050985 0.024083 0.059465 0.033007 0.155508 -0.060310 0.488418 -0.729530</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">-7.47707494e-01 1.08559932e+00 -2.70378996e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79546770e+02 5.75896103e+00 1.48198954e+02 3.67400846e+00 -8.79959628e+00 1.35544515e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6232 -3.4143 0.0015 0.0019 0.0024 0.9004 12.1223 16.5322 35.9290</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">11.9065 16.2148 35.9138 41.7810 45.2854 53.7152 79.9619 92.7335 109.3823 121.8685 141.8009 144.8949 153.8848 185.5697 207.9367 233.4983 235.0458 252.5373 263.8896 275.9936 313.8584 331.8157 372.7204 392.9661 438.2734 453.3160 517.0123 606.0456 692.3877 720.6775 723.2967 732.4867 751.3181 753.9942 782.8118 813.9247 846.4329 888.1630 891.8180 923.9740 947.4580 994.4921 999.0004 1018.6748 1045.0973 1055.8911 1081.0853 1082.1677 1086.3649 1121.5813 1151.9389 1163.8685 1188.8347 1212.4502 1224.9186 1241.9028 1259.3446 1272.8144 1283.0384 1284.9381 1294.6794 1297.7912 1305.9815 1335.3945 1352.7580 1354.4372 1357.4775 1364.5785 1388.8988 1447.7827 1459.9986 1461.9874 1462.1920 1466.1338 1471.8275 1477.4170 1478.9185 1485.3142 1489.1759 1646.7658 2950.4689 2951.9325 2954.6186 2961.6274 2967.7874 2970.4290 2972.1327 2977.5869 2984.7003 2991.8952 3003.2843 3017.1151 3024.2172 3030.5091 3039.3333 3052.7285 3068.9480 3070.5113 3106.6007</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">16.4977 6.6321 4.6378 1.9216 4.1827 4.5668 2.9142 1.7843 4.2627 3.5546 1.9455 2.2719 3.8726 5.2234 9.1196 3.6192 1.2410 7.4102 13.4828 4.5827 4.7876 3.6778 6.2812 18.5770 3.0898 3.3106 2.5557 11.7483 6.1522 1.1943 1.2633 1.5247 1.8092 7.1558 1.5440 3.1314 1.4596 1.9415 1.5600 3.2287 1.7527 1.9934 4.2116 1.5389 2.3685 2.5300 2.3961 2.2543 2.1678 2.6317 2.0113 6.4023 1.7086 1.2822 1.4019 1.2725 1.2749 1.2554 1.0271 1.1704 1.0813 1.1171 1.2808 1.3926 1.5695 1.5259 1.3813 1.5508 1.2161 1.0807 1.0941 1.0750 1.0696 1.0708 1.0788 1.0437 1.0794 1.0877 1.0933 10.7256 1.0586 1.0586 1.0590 1.0592 1.0588 1.0601 1.0365 1.0611 1.0962 1.0982 1.1010 1.0987 1.0842 1.0825 1.1017 1.1016 1.1006 1.0993 1.1089</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0014 0.0010 0.0035 0.0020 0.0051 0.0078 0.0110 0.0090 0.0300 0.0311 0.0230 0.0281 0.0540 0.1060 0.2323 0.1163 0.0404 0.2784 0.5532 0.2057 0.2779 0.2386 0.5141 1.6902 0.3497 0.4008 0.4025 2.5424 1.7377 0.3655 0.3894 0.4820 0.6017 2.3969 0.5575 1.2222 0.6161 0.9023 0.7310 1.6240 0.9270 1.1615 2.4764 0.9409 1.5242 1.6619 1.6500 1.5554 1.5074 1.9505 1.5725 5.1097 1.4228 1.1105 1.2393 1.1563 1.1913 1.1983 0.9962 1.1386 1.0679 1.1085 1.2871 1.4632 1.6922 1.6493 1.4997 1.7014 1.3821 1.3347 1.3740 1.3538 1.3473 1.3561 1.3769 1.3422 1.3909 1.4139 1.4285 17.1371 5.4295 5.4348 5.4470 5.4737 5.4946 5.5112 5.3943 5.5431 5.7536 5.7917 5.8511 5.8925 5.8425 5.8572 5.9961 6.0483 6.1075 6.1065 6.3054</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0095 0.1275 0.3994 0.2148 0.8961 0.1680 0.0421 0.0454 0.0138 0.5217 0.0466 0.0918 0.4590 1.4981 0.2408 0.4730 0.0447 2.4479 0.1913 0.6111 6.5131 6.2966 5.0021 3.0220 2.1930 0.3059 2.0727 137.9288 33.9469 8.4464 25.2416 26.2031 57.0702 56.8654 23.6533 21.2030 1.1999 5.2423 5.9477 33.6279 53.9789 30.1721 0.1524 0.5584 21.3944 9.9151 0.9420 4.0762 6.2351 15.5178 15.2209 253.0523 0.9784 21.7948 0.5884 6.8121 0.6380 3.8484 0.3447 1.6835 0.2335 0.1249 1.4930 0.7699 0.7277 0.6530 2.1035 0.9729 11.2179 5.4701 16.9687 2.4114 0.0526 0.8995 0.7071 12.0807 2.7517 1.5374 28.8929 142.6263 0.1390 6.3906 0.1205 17.2517 110.0295 23.5889 35.9014 81.4422 1.3937 1.7268 1.2387 3.2201 9.8930 21.7685 70.0605 117.9912 94.8295 55.2869 14.8343</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.370082"
                        y3="2.021593"
                        z3="1.193369"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.135404"
                        y3="0.789027"
                        z3="0.869082"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.667622"
                        y3="-0.949605"
                        z3="0.451577"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.638105"
                        y3="-0.252591"
                        z3="-1.781418"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.734105"
                        y3="-0.229387"
                        z3="-0.172119"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.815991"
                        y3="-1.306303"
                        z3="0.447872"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.208216"
                        y3="-0.356223"
                        z3="0.274368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.347845"
                        y3="-1.196802"
                        z3="-0.021054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.127818"
                        y3="0.727347"
                        z3="-0.332249"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.563848"
                        y3="-2.25262"
                        z3="0.642914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.604429"
                        y3="0.590498"
                        z3="0.10471"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.001954"
                        y3="-2.257918"
                        z3="0.115882"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.516885"
                        y3="1.678029"
                        z3="-0.50246"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.897156"
                        y3="-0.072185"
                        z3="-0.577336"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.552588"
                        y3="1.221125"
                        z3="-0.012407"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.353595"
                        y3="0.777218"
                        z3="0.099418"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.679654"
                        y3="-0.293093"
                        z3="-1.27899"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.208505"
                        y3="-2.313347"
                        z3="0.193176"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.856155"
                        y3="-1.227393"
                        z3="1.554644"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.590579"
                        y3="-1.360082"
                        z3="-0.006715"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.261889"
                        y3="-0.302802"
                        z3="1.38219"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.301762"
                        y3="-1.305577"
                        z3="-1.123765"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.032668"
                        y3="-0.182512"
                        z3="0.212228"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.069344"
                        y3="0.681511"
                        z3="-1.440041"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.753216"
                        y3="1.73175"
                        z3="-0.043562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.152944"
                        y3="-3.26826"
                        z3="0.463757"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.576459"
                        y3="-2.104612"
                        z3="1.74006"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.977969"
                        y3="-0.4127"
                        z3="-0.18625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.662068"
                        y3="0.633897"
                        z3="1.211767"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.628462"
                        y3="-3.00842"
                        z3="0.624728"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.044295"
                        y3="-2.395452"
                        z3="-0.979153"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.182755"
                        y3="2.688876"
                        z3="-0.201111"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.501372"
                        y3="1.636694"
                        z3="-1.608037"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.56591"
                        y3="1.557439"
                        z3="-0.174635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.47549999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19Cl3O2/c1-2-3-4-5-6-7-8-9-16-10(15)11(12,13)14/h2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,15,16,1,2,3,5,4/E:(12,13,14)/CRV:10.3,15.1/rA:35ClClClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s4s11;s12;s4s5;s1s2s3s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
