<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231813</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-3.3172"
                        y3="2.84337"
                        z3="1.60366"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.09046"
                        y3="-0.85159"
                        z3="-0.53905"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.56205"
                        y3="-1.06937"
                        z3="-1.13291"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.80982"
                        y3="0.91871"
                        z3="-0.26583"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.55516"
                        y3="-1.00324"
                        z3="-0.43263"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.73006"
                        y3="-0.66001"
                        z3="-0.08872"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.72611"
                        y3="0.56443"
                        z3="0.83687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.02496"
                        y3="1.32251"
                        z3="0.51866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.85488"
                        y3="0.37134"
                        z3="-0.3527"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.88125"
                        y3="-0.48799"
                        z3="-1.36105"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.60796"
                        y3="-0.2379"
                        z3="-0.56455"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79307"
                        y3="-0.52427"
                        z3="0.09947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.89382"
                        y3="-1.42309"
                        z3="0.17265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.92507"
                        y3="0.80108"
                        z3="0.54334"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10544"
                        y3="-0.9570"
                        z3="0.69612"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.78727"
                        y3="-2.83925"
                        z3="-0.29179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.15359"
                        y3="1.21433"
                        z3="1.05649"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.25132"
                        y3="0.36013"
                        z3="1.1429"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.47361"
                        y3="-1.61011"
                        z3="0.42632"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.69801"
                        y3="0.25431"
                        z3="1.89602"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.82901"
                        y3="1.19832"
                        z3="0.6821"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.81212"
                        y3="2.26845"
                        z3="-0.0098"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.56092"
                        y3="1.60003"
                        z3="1.44227"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.05666"
                        y3="0.7659"
                        z3="-1.36074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.79053"
                        y3="0.0338"
                        z3="0.12118"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.26229"
                        y3="-1.11931"
                        z3="-2.1876"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.78168"
                        y3="0.55963"
                        z3="-1.68918"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.51591"
                        y3="-1.97575"
                        z3="-0.75555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.08257"
                        y3="1.50358"
                        z3="0.48948"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.95881"
                        y3="-1.63425"
                        z3="0.75881"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.02673"
                        y3="-3.39792"
                        z3="0.27316"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.73064"
                        y3="-3.39027"
                        z3="-0.16277"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.54112"
                        y3="-2.90046"
                        z3="-1.36202"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.20027"
                        y3="0.70782"
                        z3="1.54778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C13H16ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</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/C13H16ClNO3/c1-9-4-5-10(14)7-12(9)15-13(16)18-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,18,9,14,10,13,17,6,12,11,1,5,4,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,13.3,16.1/rA:34ClOOO1NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s3s6;s3s4s5;s5;s12;s12;s13;s13;s1s14;s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s16;s16;s16;s18;/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-19543.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=000231813.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">000231813</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">17 6 9 10 11 11 11 12 28 7 10 19 8 20 21 9 22 23 24 25 26 27 13 14 15 16 17 29 18 30 31 32 33 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7263 1.4457 1.4542 1.4596 1.3873 1.2115 1.3986 1.43 1.0255 1.5349 1.5391 1.1107 1.5372 1.104 1.1093 1.5339 1.1043 1.1033 1.1012 1.1018 1.1077 1.1023 1.423 1.4039 1.3997 1.4942 1.394 1.0983 1.3985 1.0913 1.0999 1.1001 1.0999 1.3936 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 10 11 11 12 2 2 2 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 2 2 2 8 8 24 3 3 3 6 6 26 3 3 4 5 5 13 12 12 15 12 12 17 13 13 18 13 13 13 31 31 32 1 1 14 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 11 12 28 28 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 6 26 27 26 27 27 4 5 5 13 14 14 15 16 16 17 29 29 18 30 30 31 32 33 32 33 33 14 18 18 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">110.0768 116.5447 124.8713 117.2215 117.901 107.2158 106.0364 104.3791 114.0741 113.7127 110.584 105.4496 110.7633 111.9497 111.017 111.8776 105.8905 105.602 111.0179 111.1739 111.3236 111.635 106.1876 108.052 106.2813 104.1158 113.3905 113.8987 110.358 108.9488 101.5679 110.0869 111.3118 113.7098 110.5258 123.9589 106.4165 129.6245 118.5032 121.0129 120.4838 118.5871 121.8373 119.5756 118.6259 121.0778 120.2962 121.5598 119.4548 118.9854 111.7819 112.1551 111.7874 106.1594 108.4688 106.1504 118.6818 118.9546 122.3636 118.3797 120.698 120.9222</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">9 9 9 6 6 6 11 11 11 10 10 12 12 28 28 11 11 28 28 2 2 2 10 10 10 19 19 19 2 2 2 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 14 14 5 5 13 13 12 12 16 16 12 12 12 15 15 15 12 12 29 29 13 13 30 30 1 1 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 6 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">7 10 19 8 24 25 6 26 27 4 5 3 4 3 4 13 14 13 14 8 20 21 8 20 21 8 20 21 3 26 27 3 26 27 3 26 27 9 22 23 9 22 23 9 22 23 2 24 25 2 24 25 2 24 25 15 16 15 16 17 29 17 29 18 30 18 30 31 32 33 31 32 33 1 18 1 18 17 34 17 34 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-18.9778 103.2579 -139.9127 11.6454 -110.3725 133.0664 87.4575 -154.9934 -37.8686 0.5386 -179.525 -179.2793 0.6523 -0.2092 179.7223 -179.9501 -0.0545 0.9856 -179.1187 18.5117 -101.6684 140.395 -98.5656 141.2543 23.3177 133.3499 13.1698 -104.7668 146.3479 35.1543 -90.4648 -95.8958 152.9106 27.2915 33.7687 -77.4249 156.956 -11.3218 109.4584 -132.5654 108.6912 -130.5285 -12.5524 -133.2518 -12.4715 105.5047 0.4135 117.9456 -114.7361 -120.1672 -2.6351 124.6832 121.3573 -121.1106 6.2077 179.8512 -0.1452 -0.0451 179.9585 -179.8309 0.2333 0.0627 -179.8731 -0.0003 -179.9995 179.9962 -0.0031 60.923 -179.9786 -60.8878 -119.0734 0.0251 119.1158 179.9597 -0.0364 -0.1039 179.9 0.0263 -179.9905 -179.9744 0.0088 179.9961 0.013 -0.0078 -179.9909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 8850 LenP2D= 28174.</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= 220 RedAO= T EigKep= 4.88D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00108 0.00359 0.00408 0.00725 0.00896 0.01255 0.01445 0.01497 0.01673 0.01769 0.01903 0.02076 0.02097 0.02101 0.02139 0.02149 0.02163 0.02186 0.02791 0.03023 0.04071 0.04713 0.05064 0.05281 0.05559 0.05668 0.05938 0.06337 0.06690 0.06816 0.07026 0.07236 0.07290 0.07542 0.08014 0.09510 0.11164 0.11337 0.11718 0.13797 0.15445 0.15875 0.15995 0.16000 0.16001 0.16003 0.16036 0.16301 0.19234 0.20712 0.21508 0.22125 0.22411 0.22991 0.24534 0.24966 0.25009 0.25107 0.25552 0.26724 0.27337 0.27689 0.28365 0.28944 0.30315 0.32610 0.32780 0.32830 0.32999 0.33222 0.33244 0.33330 0.33378 0.33451 0.33507 0.33656 0.33668 0.33679 0.33773 0.33954 0.34664 0.34941 0.36152 0.37669 0.39462 0.40297 0.41555 0.43474 0.43657 0.44803 0.45645 0.46391 0.47007 0.48785 0.52378 0.91284</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.96937994D-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">0.00147782 0.00000105 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000081 0.00000081</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">3.45080 2.81681 2.81646 2.81423 2.66248 2.37407 2.61877 2.68497 1.93066 2.92107 2.91238 2.08881 2.93192 2.08823 2.08245 2.91397 2.08722 2.08422 2.08506 2.09454 2.08078 2.08531 2.70469 2.68219 2.66958 2.87067 2.65283 2.06211 2.67166 2.07093 2.09491 2.08257 2.09529 2.65642 2.06531 1.89763 2.03357 2.23324 1.99751 2.05237 1.85171 1.84697 1.88046 2.00331 1.96384 1.90898 1.79899 1.91682 1.96522 1.92483 1.96054 1.89611 1.78541 1.92521 1.96418 1.93939 1.96143 1.88776 1.85108 1.87402 1.89352 1.98818 1.94499 1.90781 1.92898 1.83852 1.90649 1.91515 1.94534 1.92650 2.17758 1.87495 2.23065 2.05014 2.12339 2.10965 2.06037 2.11581 2.10701 2.06577 2.09607 2.12134 2.13321 2.07425 2.07572 1.95751 1.93092 1.95851 1.86662 1.88006 1.86530 2.06486 2.07499 2.14333 2.05402 2.11593 2.11323 -0.15456 1.98100 -2.26154 -0.25773 -2.38955 1.83359 1.82111 -2.39465 -0.32529 -0.01323 3.12630 -3.13129 0.00816 -0.00257 3.13688 -3.12924 0.01419 0.02557 -3.11418 0.49922 -1.55190 2.61589 -1.53365 2.69841 0.58303 2.55138 0.50026 -1.61513 2.93703 0.91694 -1.22252 -1.31058 2.95252 0.81305 0.91571 -1.10439 3.03934 -0.64024 1.42423 -2.74903 1.40523 -2.81349 -0.70356 -2.76010 -0.69563 1.41430 0.55938 2.61669 -1.49799 -1.49500 0.56231 2.73081 2.67007 -1.55581 0.61270 -3.13852 0.00296 0.00126 -3.14046 3.13896 -0.00103 -0.00073 -3.14072 -0.00088 3.14104 3.14083 -0.00043 1.05661 3.13914 -1.06254 -2.08511 -0.00258 2.07893 -3.14068 -0.00021 -0.00072 3.13976 -0.00001 3.14131 3.14125 -0.00061 3.14105 -0.00027 0.00058 -3.14074</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">-0.00004 0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 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 0.00000 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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="182">-0.00010 0.00007 -0.00015 -0.00007 -0.00001 -0.00004 0.00006 -0.00005 0.00000 0.00002 -0.00004 -0.00001 -0.00006 0.00006 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00002 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00002 -0.00011 -0.00004 0.00004 -0.00005 0.00001 0.00011 0.00013 -0.00005 -0.00006 -0.00010 -0.00002 0.00000 0.00002 -0.00002 0.00008 0.00007 -0.00014 0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00008 0.00018 0.00010 -0.00008 -0.00013 -0.00011 -0.00021 0.00008 0.00007 0.00015 -0.00011 0.00002 0.00006 -0.00007 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00007 0.00001 -0.00008 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00005 0.00005 -0.00010 0.00005 -0.00001 -0.00005 0.00040 0.00045 0.00048 -0.00029 -0.00034 -0.00036 0.00027 0.00039 0.00049 -0.00003 0.00026 -0.00074 -0.00044 -0.00055 -0.00024 0.00038 0.00039 0.00018 0.00019 -0.00034 -0.00044 -0.00027 -0.00055 -0.00065 -0.00048 -0.00038 -0.00049 -0.00031 -0.00037 -0.00044 -0.00050 -0.00017 -0.00024 -0.00031 -0.00037 -0.00044 -0.00051 0.00020 0.00019 0.00019 0.00027 0.00025 0.00025 0.00019 0.00017 0.00018 0.00009 0.00032 0.00000 0.00008 0.00030 -0.00002 0.00015 0.00038 0.00006 0.00001 0.00006 0.00000 0.00005 -0.00001 0.00005 0.00000 0.00006 -0.00001 0.00003 -0.00006 -0.00002 -0.00030 -0.00028 -0.00029 -0.00025 -0.00023 -0.00024 0.00004 0.00001 -0.00003 -0.00005 0.00002 -0.00001 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">-0.00007 0.00004 -0.00013 -0.00005 0.00009 0.00004 -0.00004 -0.00006 0.00002 0.00005 -0.00001 0.00002 -0.00002 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00001 0.00008 -0.00010 0.00003 -0.00008 0.00010 0.00005 -0.00002 0.00006 -0.00009 0.00000 0.00001 -0.00010 0.00005 -0.00002 0.00005 -0.00001 -0.00001 0.00007 0.00001 -0.00008 0.00003 -0.00005 -0.00003 0.00004 0.00000 0.00005 -0.00002 -0.00019 0.00010 0.00003 -0.00008 0.00017 -0.00004 -0.00007 -0.00003 0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 -0.00002 0.00006 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00009 0.00008 0.00005 -0.00013 -0.00009 -0.00008 0.00115 0.00101 0.00104 -0.00066 -0.00074 -0.00048 -0.00056 0.00018 0.00009 0.00097 0.00089 0.00030 0.00022 -0.00002 -0.00008 -0.00009 -0.00007 -0.00014 -0.00015 0.00002 -0.00004 -0.00005 -0.00049 -0.00046 -0.00047 -0.00054 -0.00051 -0.00052 -0.00056 -0.00052 -0.00053 -0.00008 -0.00008 0.00000 -0.00004 -0.00004 0.00003 0.00005 0.00005 0.00012 0.00012 0.00006 0.00008 0.00014 0.00008 0.00010 0.00015 0.00009 0.00011 -0.00005 -0.00012 0.00003 -0.00004 0.00010 0.00011 0.00002 0.00003 0.00000 -0.00003 0.00006 0.00004 -0.00055 -0.00053 -0.00049 -0.00062 -0.00060 -0.00056 -0.00007 -0.00010 -0.00008 -0.00011 -0.00007 0.00004 -0.00005 0.00006 0.00010 -0.00001 0.00012 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">-0.00017 0.00011 -0.00027 -0.00012 0.00008 0.00000 0.00002 -0.00010 0.00002 0.00007 -0.00005 0.00001 -0.00008 0.00001 0.00002 0.00004 0.00001 -0.00002 0.00003 0.00006 -0.00001 0.00003 0.00005 -0.00006 -0.00001 0.00000 0.00005 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00012 -0.00015 0.00004 0.00003 0.00023 0.00000 -0.00008 -0.00004 -0.00011 0.00000 0.00004 -0.00011 0.00013 0.00004 -0.00008 0.00000 0.00001 0.00012 -0.00002 -0.00010 0.00000 0.00004 0.00015 0.00013 -0.00007 -0.00009 -0.00013 -0.00040 0.00018 0.00010 0.00007 0.00006 -0.00001 -0.00001 -0.00010 0.00010 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00009 0.00001 -0.00010 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00004 -0.00004 0.00006 0.00005 0.00007 -0.00013 0.00006 -0.00001 -0.00005 0.00049 0.00053 0.00052 -0.00042 -0.00044 -0.00043 0.00141 0.00139 0.00153 -0.00069 -0.00048 -0.00122 -0.00100 -0.00037 -0.00015 0.00135 0.00128 0.00048 0.00041 -0.00036 -0.00053 -0.00037 -0.00062 -0.00079 -0.00063 -0.00036 -0.00053 -0.00037 -0.00086 -0.00089 -0.00097 -0.00071 -0.00075 -0.00082 -0.00093 -0.00097 -0.00104 0.00013 0.00011 0.00019 0.00023 0.00021 0.00029 0.00024 0.00022 0.00030 0.00021 0.00038 0.00008 0.00021 0.00038 0.00008 0.00030 0.00047 0.00017 -0.00004 -0.00005 0.00003 0.00002 0.00009 0.00017 0.00001 0.00009 -0.00002 0.00001 0.00000 0.00002 -0.00085 -0.00081 -0.00078 -0.00086 -0.00083 -0.00079 -0.00003 -0.00008 -0.00011 -0.00016 -0.00005 0.00003 -0.00007 0.00000 0.00005 -0.00003 0.00010 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">3.45063 2.81691 2.81619 2.81411 2.66256 2.37407 2.61880 2.68486 1.93068 2.92115 2.91232 2.08882 2.93185 2.08824 2.08247 2.91401 2.08723 2.08420 2.08509 2.09460 2.08077 2.08534 2.70474 2.68214 2.66957 2.87068 2.65288 2.06212 2.67162 2.07094 2.09491 2.08257 2.09531 2.65645 2.06533 1.89761 2.03354 2.23335 1.99736 2.05241 1.85175 1.84720 1.88046 2.00323 1.96379 1.90887 1.79899 1.91686 1.96511 1.92496 1.96058 1.89603 1.78541 1.92522 1.96430 1.93938 1.96133 1.88775 1.85112 1.87417 1.89365 1.98810 1.94490 1.90768 1.92858 1.83870 1.90660 1.91522 1.94540 1.92649 2.17757 1.87485 2.23076 2.05013 2.12342 2.10964 2.06034 2.11581 2.10703 2.06587 2.09608 2.12124 2.13323 2.07424 2.07571 1.95751 1.93088 1.95850 1.86667 1.88002 1.86536 2.06491 2.07507 2.14321 2.05409 2.11592 2.11318 -0.15407 1.98153 -2.26102 -0.25815 -2.38998 1.83315 1.82252 -2.39326 -0.32376 -0.01392 3.12581 -3.13251 0.00716 -0.00294 3.13673 -3.12789 0.01546 0.02605 -3.11378 0.49885 -1.55243 2.61552 -1.53427 2.69763 0.58240 2.55102 0.49973 -1.61550 2.93617 0.91604 -1.22349 -1.31129 2.95177 0.81223 0.91477 -1.10535 3.03830 -0.64012 1.42434 -2.74884 1.40545 -2.81328 -0.70327 -2.75986 -0.69541 1.41460 0.55959 2.61707 -1.49791 -1.49479 0.56269 2.73089 2.67037 -1.55534 0.61287 -3.13855 0.00290 0.00129 -3.14044 3.13905 -0.00086 -0.00072 -3.14063 -0.00090 3.14105 3.14083 -0.00041 1.05576 3.13832 -1.06331 -2.08597 -0.00341 2.07814 -3.14072 -0.00029 -0.00083 3.13960 -0.00006 3.14134 3.14118 -0.00061 3.14110 -0.00030 0.00068 -3.14072</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">0.000049 0.000011 0.005583 0.001478</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">-1.323598e-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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">17 6 9 10 11 11 11 12 28 7 10 19 8 20 21 9 22 23 24 25 26 27 13 14 15 16 17 29 18 30 31 32 33 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8261 1.4906 1.4904 1.4892 1.4089 1.2563 1.3858 1.4208 1.0217 1.5458 1.5412 1.1053 1.5515 1.105 1.102 1.542 1.1045 1.1029 1.1034 1.1084 1.1011 1.1035 1.4313 1.4194 1.4127 1.5191 1.4038 1.0912 1.4138 1.0959 1.1086 1.102 1.1088 1.4057 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 10 11 11 12 2 2 2 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 2 2 2 8 8 24 3 3 3 6 6 26 3 3 4 5 5 13 12 12 15 12 12 17 13 13 18 13 13 13 31 31 32 1 1 14 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 11 12 28 28 7 10 19 10 19 19 8 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 6 26 27 26 27 27 4 5 5 13 14 14 15 16 16 17 29 29 18 30 30 31 32 33 32 33 33 14 18 18 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">108.7263 116.5152 127.9551 114.4491 117.592 106.0953 105.8237 107.7426 114.7815 112.5196 109.3767 103.0746 109.8259 112.5991 110.2847 112.3306 108.6391 102.2966 110.3065 112.5395 111.1191 112.3817 108.1605 106.0591 107.3732 108.4904 113.9141 111.4395 109.3097 110.5225 105.3394 109.2341 109.73 111.4596 110.3803 124.7661 107.4267 127.8071 117.4645 121.6611 120.8743 118.0506 121.2267 120.7226 118.3602 120.0958 121.5439 122.2242 118.8459 118.9299 112.1569 110.6334 112.2146 106.9497 107.7197 106.8737 118.3077 118.8884 122.8038 117.6869 121.2341 121.0791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 9 6 6 6 11 11 11 10 10 12 12 28 28 11 11 28 28 2 2 2 10 10 10 19 19 19 2 2 2 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 14 14 5 5 13 13 12 12 16 16 12 12 12 15 15 15 12 12 29 29 13 13 30 30 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">7 10 19 8 24 25 6 26 27 4 5 3 4 3 4 13 14 13 14 8 20 21 8 20 21 8 20 21 3 26 27 3 26 27 3 26 27 9 22 23 9 22 23 9 22 23 2 24 25 2 24 25 2 24 25 15 16 15 16 17 29 17 29 18 30 18 30 31 32 33 31 32 33 1 18 1 18 17 34 17 34 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-8.8559 113.503 -129.5767 -14.7667 -136.911 105.0569 104.3417 -137.2036 -18.6377 -0.7583 179.1235 -179.4096 0.4675 -0.1472 179.73 -179.2924 0.8128 1.4652 -178.4296 28.6029 -88.9176 149.8796 -87.8717 154.6077 33.4049 146.1831 28.6626 -92.5402 168.2794 52.5367 -70.0455 -75.0906 169.1668 46.5846 52.4661 -63.2766 174.1412 -36.6832 81.6022 -157.5077 80.5137 -161.2009 -40.3108 -158.1419 -39.8565 81.0336 32.0501 149.9252 -85.8286 -85.6574 32.2178 156.464 152.9836 -89.1412 35.105 -179.8237 0.1693 0.072 -179.935 179.8493 -0.059 -0.0419 -179.9503 -0.0507 179.9684 179.9563 -0.0247 60.5393 179.8593 -60.8789 -119.4679 -0.1479 119.1139 -179.948 -0.012 -0.041 179.895 -0.0004 179.9839 179.9806 -0.0352 179.9686 -0.0157 0.033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.317202"
                                 y3="2.843367"
                                 z3="1.60366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.090456"
                                 y3="-0.85159"
                                 z3="-0.539048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.562054"
                                 y3="-1.069366"
                                 z3="-1.132912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.809824"
                                 y3="0.918711"
                                 z3="-0.265828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.555161"
                                 y3="-1.003235"
                                 z3="-0.432632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.730064"
                                 y3="-0.660005"
                                 z3="-0.088716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.726106"
                                 y3="0.564434"
                                 z3="0.836873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.024964"
                                 y3="1.322514"
                                 z3="0.518657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.854876"
                                 y3="0.371344"
                                 z3="-0.352701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.881252"
                                 y3="-0.48799"
                                 z3="-1.361051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.607957"
                                 y3="-0.237901"
                                 z3="-0.564546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.793066"
                                 y3="-0.524269"
                                 z3="0.099471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.893824"
                                 y3="-1.423088"
                                 z3="0.172651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.925074"
                                 y3="0.801084"
                                 z3="0.543344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.105437"
                                 y3="-0.956998"
                                 z3="0.696118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.787268"
                                 y3="-2.83925"
                                 z3="-0.291792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.153591"
                                 y3="1.214326"
                                 z3="1.056488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.251318"
                                 y3="0.360126"
                                 z3="1.142901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.473612"
                                 y3="-1.610106"
                                 z3="0.426316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.698009"
                                 y3="0.254312"
                                 z3="1.896016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.829013"
                                 y3="1.198323"
                                 z3="0.6821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.81212"
                                 y3="2.268453"
                                 z3="-0.0098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.560924"
                                 y3="1.600026"
                                 z3="1.442269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.056659"
                                 y3="0.765903"
                                 z3="-1.36074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.790528"
                                 y3="0.033804"
                                 z3="0.121175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.262293"
                                 y3="-1.119314"
                                 z3="-2.187598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.781681"
                                 y3="0.559628"
                                 z3="-1.689175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.515908"
                                 y3="-1.975748"
                                 z3="-0.755548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.082571"
                                 y3="1.503584"
                                 z3="0.48948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.958811"
                                 y3="-1.634251"
                                 z3="0.758814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.026726"
                                 y3="-3.397922"
                                 z3="0.273159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.730642"
                                 y3="-3.390267"
                                 z3="-0.162769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.541121"
                                 y3="-2.900461"
                                 z3="-1.362015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.200273"
                                 y3="0.707821"
                                 z3="1.547777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H16ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16ClNO3/c1-9-4-5-10(14)7-12(9)15-13(16)18-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,18,9,14,10,13,17,6,12,11,1,5,4,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,13.3,16.1/rA:34ClOOO1NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s3s6;s3s4s5;s5;s12;s12;s13;s13;s1s14;s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 9.430409 0.000000 6.826818 3.584651 0.000000 4.922563 4.640304 2.295677 0.000000 5.154775 5.648656 2.231001 2.363236 0.000000 8.049951 1.445742 2.440940 3.324382 4.312683 0.000000 7.442425 2.399944 3.351489 3.137860 4.732703 1.534921 0.000000 8.548799 2.418627 4.521119 4.306493 6.119792 2.444596 1.537198 0.000000 9.698725 1.454177 4.594855 5.075402 6.556251 2.376593 2.446228 1.533865 0.000000 7.635986 2.385053 1.459565 2.732972 3.596717 1.539126 2.579195 3.377385 3.255405 0.000000 5.440791 4.524385 1.387327 1.211501 1.398564 3.186242 3.511491 4.808136 5.286418 2.421742 0.000000 3.990808 6.920818 3.615623 2.998445 1.430018 5.528002 5.673649 7.076147 7.713469 4.897315 2.507556 0.000000 4.519920 8.036284 4.656658 4.403782 2.451936 6.672818 6.943696 8.388400 8.946269 6.047988 3.769695 1.422989 0.000000 2.689463 7.288386 4.297497 2.854516 2.466730 5.874935 5.663744 6.969615 7.843162 5.328152 2.953499 1.403927 2.454146 0.000000 3.985940 9.279073 5.956377 5.348216 3.725678 7.880307 7.979200 9.412326 10.103086 7.298338 4.931780 2.426994 1.399737 2.805027 0.000000 6.013793 8.128374 4.770385 5.202116 2.893629 6.875025 7.435253 8.888649 9.219451 6.229274 4.285903 2.549639 1.494181 3.833127 2.501281 0.000000 1.726250 8.647431 5.678559 4.188623 3.726512 7.225601 6.913814 8.196934 9.156905 6.720246 4.345798 2.406163 2.793671 1.394037 2.398025 4.287602 0.000000 2.692834 9.569010 6.404535 5.283152 4.242951 8.140025 7.985906 9.346940 10.216267 7.606749 5.185129 2.813166 2.442136 2.442401 1.398468 3.799710 1.393603 0.000000 8.205773 2.030138 2.525400 3.737612 4.163784 1.110728 2.227316 3.318958 3.194281 2.191966 3.328173 5.387371 6.375230 5.913826 7.611920 6.420677 7.231483 8.004365 0.000000 7.483439 3.015206 3.935585 3.668325 5.009339 2.185444 1.103970 2.190658 3.118092 3.438981 3.980585 5.829723 7.016831 5.809281 7.987540 7.511022 6.969279 7.985623 2.384623 0.000000 6.428950 3.287472 3.168891 2.248082 4.188331 2.204412 1.109300 2.205524 3.303113 2.649688 2.924031 4.966930 6.315235 4.772672 7.261694 6.985204 5.994328 7.144648 2.892785 1.766325 0.000000 8.307807 3.176829 4.792217 4.231516 6.300034 3.122970 2.190882 1.104251 2.191790 3.626584 4.925905 7.172149 8.546481 6.917292 9.509189 9.160723 8.105597 9.333613 4.126139 2.988334 2.357248 0.000000 8.966218 3.187064 5.454188 5.094579 6.906426 3.286899 2.192148 1.103325 2.194991 4.404436 5.651298 7.771545 9.068292 7.581988 10.026647 9.612827 8.731573 9.894800 3.961563 2.342495 2.864011 1.765221 0.000000 10.048522 2.055483 4.860205 5.362039 6.907054 3.010698 3.209606 2.215027 1.101152 3.414009 5.597312 8.087950 9.340991 8.205781 10.510340 9.610142 9.532722 10.615426 3.938416 4.053568 3.844201 2.373093 2.966205 0.000000 10.595169 2.027329 5.488776 6.058189 7.439173 3.145134 3.191312 2.221707 1.101788 4.213277 6.226413 8.601744 9.793460 8.759490 10.956017 10.007955 10.057532 11.093817 3.714496 3.572444 4.167054 2.987459 2.389616 1.808481 0.000000 8.565409 2.476201 2.001417 3.723083 4.203134 2.198882 3.492500 4.048870 3.508617 1.107674 3.233680 5.580450 6.600063 6.168853 7.913634 6.568824 7.558673 8.350767 2.667973 4.330427 3.714073 4.315291 5.084727 3.470766 4.371333 0.000000 7.297575 2.940199 2.109630 2.458267 3.893065 2.224501 2.696828 3.238647 3.356507 1.102308 2.574086 5.030149 6.293561 5.214977 7.444607 6.672199 6.572271 7.584427 3.108346 3.713014 2.456240 3.140552 4.314228 3.297863 4.429979 1.816111 0.000000 6.052849 5.722056 2.298229 3.221069 1.025474 4.494900 5.194517 6.572929 6.801325 3.757759 2.078381 2.113997 2.611795 3.373969 4.003736 2.473819 4.518564 4.797260 4.176933 5.455369 4.830120 6.852537 7.385421 7.147135 7.628299 4.130260 4.263084 0.000000 2.833724 6.686627 4.030666 2.119841 2.722608 5.308190 4.911828 6.110288 7.079506 4.806529 2.646059 2.183826 3.456360 1.098280 3.903189 4.730390 2.166632 3.431532 5.518864 5.137409 3.928203 5.965039 6.712163 7.411889 8.017580 5.737960 4.535420 3.738576 0.000000 4.843316 10.162912 6.813179 6.390982 4.605416 8.784305 8.959246 10.415176 11.054126 8.202093 5.889820 3.418879 2.156930 3.896260 1.091261 2.696552 3.385531 2.150723 8.439010 8.933109 8.287313 10.549548 11.026898 11.471435 11.884274 8.748317 8.409576 4.706304 4.994375 0.000000 6.510703 7.602484 4.503171 5.193250 2.897960 6.384965 7.008075 8.489353 8.758922 5.935200 4.198695 2.888364 2.159150 4.208917 3.233890 1.099867 4.812095 4.452885 5.785625 6.981767 6.698575 8.885814 9.160717 9.238408 9.462759 6.262675 6.529451 2.315899 4.996297 3.455940 0.000000 6.492257 9.186851 5.860067 6.260491 3.981762 7.944932 8.499531 9.966709 10.298929 7.319579 5.377944 3.469426 2.163923 4.618018 2.607481 1.100101 4.798109 4.005162 7.444278 8.526805 8.049723 10.248087 10.668288 10.700474 11.067967 7.626159 7.768007 3.561849 5.602454 2.332661 1.758813 0.000000 6.510690 7.944565 4.499049 5.197743 2.899527 6.780022 7.491244 8.866571 9.067314 5.934825 4.200223 2.888220 2.159220 4.208485 3.234199 1.099869 4.812042 4.453179 6.406259 7.713242 7.058100 9.089351 9.683054 9.346874 9.893909 6.126474 6.357002 2.307463 4.995099 3.456361 1.784899 1.758710 0.000000 2.847742 10.615352 7.488228 6.281314 5.331679 9.181502 8.955791 10.295261 11.222360 8.671925 6.252346 3.901884 3.428039 3.427027 2.166936 4.667796 2.164906 1.088730 9.048024 8.916634 8.090700 10.252299 10.798635 11.626752 12.094164 9.429023 8.614604 5.869423 4.325356 2.483157 5.343517 4.677618 5.343938 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6975143 0.1568027 0.1320960</array>
                  </module>
               </module>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </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"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                              </property>
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                           <atom elementType="O"
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                                 x3="1.568938"
                                 y3="-1.090608"
                                 z3="-1.122108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="1.052154"
                                 z3="-0.494556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-0.552096"
                                 y3="-0.898034"
                                 z3="-0.387879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.940548"
                                 y3="-0.856742"
                                 z3="-0.398924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.814334"
                                 y3="-0.025888"
                                 z3="0.898437">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.672932"
                                 y3="1.230404"
                                 z3="0.595595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.836129"
                                 y3="0.642373"
                                 z3="-0.228409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.897635"
                                 y3="-0.523398"
                                 z3="-1.483543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.605274"
                                 y3="-0.180411"
                                 z3="-0.644665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.794897"
                                 y3="-0.408051"
                                 z3="0.09596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.84612"
                                 y3="-1.35841"
                                 z3="0.2966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.996491"
                                 y3="0.969822"
                                 z3="0.370547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.088308"
                                 y3="-0.88412"
                                 z3="0.773757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.638701"
                                 y3="-2.835093"
                                 z3="0.006717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.253497"
                                 y3="1.378597"
                                 z3="0.84335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.315888"
                                 y3="0.482654"
                                 z3="1.054665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.934754"
                                 y3="-1.94525"
                                 z3="-0.206794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.244237"
                                 y3="-0.58828"
                                 z3="1.746977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.769359"
                                 y3="0.228974"
                                 z3="1.13811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.091844"
                                 y3="1.957614"
                                 z3="0.001084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.020902"
                                 y3="1.735651"
                                 z3="1.512153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.262024"
                                 y3="1.344545"
                                 z3="-0.965284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.645637"
                                 y3="0.263082"
                                 z3="0.426841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.175793"
                                 y3="-1.013129"
                                 z3="-2.429703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.800427"
                                 y3="0.566163"
                                 z3="-1.628853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.483071"
                                 y3="-1.897526"
                                 z3="-0.587996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.186382"
                                 y3="1.683561"
                                 z3="0.212235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.902497"
                                 y3="-1.600477"
                                 z3="0.931555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.83117"
                                 y3="-3.273516"
                                 z3="0.626904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.556112"
                                 y3="-3.405991"
                                 z3="0.223385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.38682"
                                 y3="-3.022192"
                                 z3="-1.056741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.283713"
                                 y3="0.831984"
                                 z3="1.423098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H16ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16ClNO3/c1-9-4-5-10(14)7-12(9)15-13(16)18-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,18,9,14,10,13,17,6,12,11,1,5,4,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,13.3,16.1/rA:34ClOOO1NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s3s6;s3s4s5;s5;s12;s12;s13;s13;s1s14;s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 9.755371 0.000000 7.012815 3.744093 0.000000 5.081630 4.757767 2.362625 0.000000 5.259824 5.860649 2.252768 2.373431 0.000000 8.610757 1.490591 2.490426 3.679458 4.492847 0.000000 7.991061 2.426687 3.202816 3.494317 4.634755 1.545766 0.000000 8.428506 2.422934 4.239384 4.030800 5.726988 2.425208 1.551507 0.000000 9.782916 1.490407 4.691571 5.063315 6.573256 2.422736 2.409152 1.542008 0.000000 7.858806 2.418650 1.489227 2.806325 3.638884 1.541164 2.600324 3.248126 3.401343 0.000000 5.606890 4.683314 1.408921 1.256302 1.385795 3.412018 3.564141 4.480456 5.311505 2.465011 0.000000 4.102165 7.142824 3.642110 3.032485 1.420823 5.774216 5.679215 6.690814 7.709810 4.952575 2.522136 0.000000 4.646732 8.255823 4.645126 4.439035 2.437828 6.840635 6.819052 7.957858 8.925257 6.070987 3.766402 1.431261 0.000000 2.781461 7.533013 4.380146 2.925009 2.479995 6.259142 5.919104 6.678305 7.862310 5.442411 3.020410 1.419356 2.479516 0.000000 4.098617 9.524764 5.970040 5.405423 3.722148 8.114090 7.950085 9.014559 10.091034 7.350437 4.953468 2.438398 1.412679 2.824070 0.000000 6.165796 8.299039 4.692729 5.211737 2.874339 6.882219 7.094255 8.386598 9.163558 6.181895 4.242053 2.571089 1.519094 3.875846 2.548727 0.000000 1.826082 8.914150 5.763322 4.277686 3.741195 7.635069 7.206237 7.931685 9.182157 6.846054 4.419820 2.424504 2.820656 1.403817 2.412807 4.339714 0.000000 2.791208 9.845476 6.468746 5.372185 4.260677 8.489738 8.147609 9.031543 10.234024 7.712948 5.248354 2.840399 2.474752 2.466769 1.413779 3.862460 1.405718 0.000000 9.132082 2.108994 2.676807 4.349278 4.610995 1.105349 2.218104 3.357606 3.211151 2.174251 3.793656 5.939995 6.824810 6.634051 8.152116 6.636845 7.988849 8.692473 0.000000 8.628355 2.919267 3.954897 4.427500 5.259122 2.183847 1.105044 2.194783 2.819712 3.500544 4.373598 6.263344 7.278040 6.577913 8.394402 7.446577 7.803920 8.654591 2.398827 0.000000 6.928094 3.359010 2.879391 2.689909 3.825029 2.216515 1.101985 2.218283 3.382803 2.730492 2.833575 4.724861 5.895891 4.883783 6.956962 6.317885 6.138674 7.090278 2.809655 1.792732 0.000000 7.788806 2.902163 4.113182 3.453283 5.465546 2.846664 2.194661 1.104510 2.196601 3.128207 4.140569 6.345005 7.695368 6.179002 8.694099 8.262585 7.416111 8.600901 3.911552 3.090784 2.455605 0.000000 8.655184 3.366162 5.181035 4.726529 6.450172 3.397039 2.221593 1.102921 2.211200 4.311121 5.274554 7.283967 8.540540 7.150774 9.507162 9.045858 8.309060 9.431593 4.205178 2.461504 2.734855 1.787665 0.000000 10.171459 2.102567 5.289576 5.493599 7.196860 3.248951 3.367898 2.230378 1.103367 3.882901 5.867462 8.313352 9.584186 8.374243 10.729426 9.881147 9.685942 10.803485 4.100518 3.894052 4.226995 2.453448 2.798400 0.000000 10.588052 2.120765 5.477644 5.973662 7.336164 3.041939 2.884819 2.203577 1.108385 4.279677 6.150674 8.473636 9.630142 8.671161 10.800647 9.796638 9.970492 10.981685 3.553464 2.869546 3.941142 3.094280 2.446655 1.804088 0.000000 8.672190 2.588826 2.073111 3.697497 4.251993 2.175631 3.529715 4.053060 3.829330 1.101102 3.238417 5.608284 6.619319 6.206933 7.940149 6.562319 7.600592 8.396635 2.527092 4.332058 3.799644 3.946288 5.147664 4.150659 4.672084 0.000000 7.382549 2.763123 2.125616 2.353457 3.863069 2.199378 2.786705 2.982560 3.344030 1.103499 2.518868 5.004107 6.268560 5.212578 7.438449 6.620253 6.589525 7.605931 3.100991 3.848839 2.787607 2.502117 4.020464 3.609551 4.370740 1.810090 0.000000 6.152006 5.927168 2.268730 3.216598 1.021663 4.548339 4.917336 6.145665 6.820021 3.757580 2.033763 2.099337 2.580146 3.380965 3.984858 2.424759 4.522940 4.801466 4.434498 5.432648 4.252028 6.011569 6.921294 7.493309 7.517752 4.190624 4.234915 0.000000 2.920360 6.917347 4.131377 2.197688 2.725268 5.754309 5.329188 5.889302 7.112939 4.942219 2.723729 2.181434 3.466329 1.091221 3.915286 4.750758 2.182722 3.456252 6.290460 6.083446 4.315201 5.289552 6.342151 7.548526 7.962684 5.768929 4.531317 3.736201 0.000000 4.958630 10.404291 6.808596 6.445789 4.600035 8.973448 8.857966 9.990776 11.031499 8.236192 5.902254 3.431803 2.165745 3.919953 1.095889 2.739411 3.406151 2.167649 8.916933 9.238625 7.889672 9.717199 10.485261 11.701183 11.708415 8.769367 8.401492 4.682798 5.011171 0.000000 6.665730 7.785434 4.402825 5.183962 2.882487 6.340808 6.518629 7.911360 8.651776 5.863338 4.137686 2.914464 2.192454 4.254287 3.290205 1.108581 4.869498 4.523893 5.975384 6.736144 5.804622 7.927072 8.533833 9.453113 9.187154 6.286642 6.425206 2.277433 5.016005 3.510686 0.000000 6.629533 9.363730 5.782517 6.271783 3.960759 7.942661 8.136600 9.452612 10.237557 7.271438 5.336199 3.479333 2.168418 4.647775 2.635522 1.102050 4.834068 4.048437 7.644076 8.432454 7.352637 9.343924 10.082786 10.971615 10.843393 7.621234 7.721036 3.518152 5.614204 2.360961 1.776458 0.000000 6.667342 8.054819 4.402649 5.200917 2.885419 6.719932 7.159251 8.405647 9.040579 5.861024 4.147067 2.917675 2.193321 4.257427 3.288942 1.108779 4.871183 4.523636 6.468733 7.599716 6.478706 8.239573 9.171185 9.689132 9.725190 6.071575 6.333336 2.260278 5.019509 3.507595 1.790689 1.775745 0.000000 2.928098 10.902650 7.558654 6.379200 5.353578 9.552934 9.153451 9.998914 11.243412 8.787496 6.323033 3.933296 3.465354 3.454372 2.189896 4.738109 2.180979 1.092913 9.764717 9.638665 8.080643 9.549357 10.344546 11.801319 11.984388 9.476906 8.645136 5.877149 4.356546 2.510738 5.423016 4.731209 5.421832 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6786590 0.1520402 0.1297230</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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 8832 LenP2D= 28078.</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= 220 RedAO= T EigKep= 5.56D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.00855696400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.00238803658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006168927417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.26234244397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259954407387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.24564086876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016701575211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.36286055166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117219682906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37476169450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011901142841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37541296363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000651269121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37552060024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107636619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37552666439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006064143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37581221954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285555154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37581241539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37581256875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37581279911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37581282150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37581282393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37581282417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.37581282416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1244.37581282</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">1.240200940741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.709910747624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.832505680384e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.66070299e-02 -8.68687227e-01 -1.59212702e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004045321 0.043207312 0.014402950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009569198 -0.013969740 -0.000237766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009447768 -0.010967013 -0.005572562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004542139 0.062497317 0.015988417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007859676 0.008427273 0.004816176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004343986 -0.005278197 -0.005811911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013394355 0.004022355 0.013331497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006008252 0.014513278 0.002486798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012328781 -0.003279475 -0.004377262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000971206 -0.011407574 -0.005493658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018493031 -0.064669345 -0.014783342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009465492 -0.008204269 -0.005223389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171058 -0.000468048 -0.000157119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008739905 0.009202127 0.000035246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004345669 -0.001517279 0.000813940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000653411 -0.009783724 -0.003117662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270509 -0.024554368 -0.008153832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009544153 0.000193304 0.003071600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007077046 0.004288621 -0.003026039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002145697 -0.002085239 -0.000131736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004138681 -0.004412972 -0.000785156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025851 -0.000635263 -0.001338534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000198483 -0.000584749 0.000021824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005203638 0.006711518 -0.000768072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004690294 0.006298595 -0.000214376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005255895 0.004284410 0.004855060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001464887 0.002397506 0.000882157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003100029 0.005016580 0.000600106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003790284 -0.004231153 -0.000074160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001674116 -0.002408737 -0.000209413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004944775 -0.003706280 0.001196572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002058103 0.001084173 0.000945348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875271 -0.001728693 -0.005334019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689942 0.001747751 0.001362316</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064669345</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011927086</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39600692983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39602434108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017411253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39602429213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39602439169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39602441250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39602441546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39602441571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39602441570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39602441568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1244.39602442</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.239325556015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.674347838047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.815183229408e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   939524096 MDV=   643857434</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857434 LenY=   643808593</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-100.697996 -18.811501 -18.764248 -18.759720 -14.058765 -10.062348 -9.970977 -9.966893 -9.954254 -9.954170 -9.941492 -9.932411 -9.920712 -9.917743 -9.915578 -9.915131 -9.904095 -9.903892 -9.177026 -7.002784 -6.989085 -6.988703 -1.020802 -0.941611 -0.929673 -0.886685 -0.807114 -0.765420 -0.719450 -0.706436 -0.704721 -0.687816 -0.640796 -0.624400 -0.592168 -0.555322 -0.539915 -0.536648 -0.519214 -0.499402 -0.477179 -0.450530 -0.446116 -0.439197 -0.430520 -0.420196 -0.406862 -0.399350 -0.396691 -0.387367 -0.380704 -0.378201 -0.375204 -0.367825 -0.358888 -0.347470 -0.332219 -0.327197 -0.323909 -0.314974 -0.308976 -0.302327 -0.293698 -0.271544 -0.269272 -0.264356 -0.261508 -0.243855 -0.224021 -0.206631 -0.200854 -0.057713 -0.046298 -0.011895 -0.005723 0.025302 0.048155 0.072038 0.084932 0.089677 0.090651 0.101949 0.104411 0.109742 0.116869 0.119216 0.123429 0.129135 0.131716 0.137355 0.148545 0.158794 0.160640 0.161286 0.176134 0.184510 0.188382 0.199368 0.201891 0.205925 0.218685 0.221120 0.224004 0.230968 0.232417 0.246458 0.259121 0.263488 0.270153 0.277672 0.281101 0.296676 0.299368 0.304401 0.311864 0.319804 0.325624 0.332651 0.338501 0.350461 0.352817 0.357116 0.363712 0.368255 0.374391 0.382653 0.386753 0.399495 0.400573 0.405996 0.408727 0.412775 0.425590 0.436795 0.444637 0.459808 0.462771 0.474768 0.482024 0.489029 0.504596 0.515401 0.524010 0.535808 0.552922 0.576050 0.608311 0.612321 0.626419 0.641714 0.663850 0.690158 0.697465 0.721709 0.735160 0.753213 0.769277 0.796589 0.825374 0.838916 0.847578 0.861792 0.874762 0.883217 0.893693 0.906660 0.919654 0.929111 0.953349 0.966744 0.978158 0.989230 1.021977 1.034291 1.035819 1.048446 1.049768 1.067979 1.085593 1.088043 1.115101 1.143164 1.153550 1.169472 1.182712 1.193608 1.220653 1.236602 1.274640 1.296122 1.325467 1.351466 1.372394 1.422166 1.469758 1.704469 1.724438 1.763917 5.879773 5.913659 5.917405 8.823419 22.275875 22.375487 22.440030 22.516835 22.523491 22.573263 22.592629 22.611004 22.614990 22.654358 22.660842 22.686751 22.776020 31.483434 41.510325 41.534561 41.542153 217.726458</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3808.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T00:46:16.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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>
                        </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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">0.74383 1.22402 0.97460 1.01030 1.08757 0.92873 1.80284 1.78296 1.80176 0.22735 0.22889 0.22792 0.92404 0.67095 0.90498 0.96356 0.59229 0.96737 1.13244 0.85933 0.94948 0.91064 1.04186 1.14133 1.20953 0.27533 0.33271 0.42269 1.13236 0.85936 0.94510 0.89685 1.00853 1.16930 1.24569 0.22369 0.38567 0.44338 1.13251 0.85918 0.97209 0.86003 1.26444 1.02880 1.09240 0.42573 0.22876 0.40938 1.15907 0.83119 0.81941 0.74082 0.98098 1.00258 1.15659 0.13745 0.20146 0.43907 1.17450 0.81406 0.75002 0.53524 0.73187 0.94354 0.85647 0.00723 0.16844 0.03717 1.17429 0.81422 0.72606 0.64211 0.92501 0.85848 0.88495 0.22513 0.08174 0.13263 1.17429 0.81428 0.72739 0.62127 0.86334 0.89128 0.91084 0.11893 0.13471 0.21957 1.17446 0.81422 0.74838 0.60245 0.89963 0.79186 0.87949 0.10428 0.12080 0.15721 1.17446 0.81404 0.75350 0.62782 0.69454 0.95455 0.92711 0.02953 0.19358 0.15657 1.17450 0.81428 0.80024 0.14388 0.83247 0.84970 0.78972 0.10920 0.08317 0.14624 1.17438 0.81399 0.76214 0.34884 0.81990 0.93649 0.81612 -0.03979 -0.13685 0.17411 1.17434 0.81401 0.75038 0.38865 0.89929 0.88372 0.81105 -0.07733 -0.11168 0.19061 1.17430 0.81402 0.74767 0.54701 0.92718 0.91470 0.80153 0.05329 0.11944 0.19727 1.17440 0.81406 0.75425 0.53991 0.90972 0.91908 0.78137 0.11321 0.13923 0.22709 1.17418 0.81431 0.72023 0.74454 0.93749 0.87499 0.92197 0.28922 0.14958 0.21527 1.17450 0.81393 0.74754 0.67793 0.94244 0.75655 0.83327 -0.01298 -0.04892 0.21956 1.17436 0.81411 0.75149 0.52074 0.91913 0.90102 0.80365 0.13266 0.02071 0.22758 0.51827 0.24762 0.51432 0.26389 0.51128 0.23489 0.51329 0.24684 0.51228 0.25336 0.51668 0.26076 0.51598 0.28303 0.51328 0.24140 0.50869 0.24626 0.48957 0.15383 0.50124 0.17467 0.51573 0.24939 0.50709 0.25907 0.51009 0.24312 0.50708 0.25948 0.51146 0.23177</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="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.063982 -0.275321 -0.309928 -0.273334 -0.468627 -0.018539 -0.464625 -0.475912 -0.292788 -0.325703 0.256596 0.330671 0.276953 -0.296419 -0.372316 -0.841770 -0.103804 -0.265443 0.234105 0.221792 0.253823 0.239875 0.234361 0.222559 0.200991 0.245327 0.245044 0.356600 0.324093 0.234881 0.233836 0.246790 0.233439 0.256772</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">-2.35051081e-02 -1.39049663e+00 3.38097621e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0597 -3.5343 0.8594</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6378</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.2362 -112.5432 -115.4094</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.2212 7.1755 -2.0343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8267 -0.4803 -3.3464 17.2212 7.1755 -2.0343</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.0429 -75.4454 -41.7357 -5.0015 -4.0938 46.7049 -2.2798 -15.9795 -15.1678 -2.3720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7951.9652 -1701.5924 -606.2926 610.8146 677.5102 291.7416 -229.8268 535.1759 -216.7370 -1637.1062 -1497.8560 -392.9824 -138.6042 185.4661 82.4757</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">-1244.3960244</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.731E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.889E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.845093,-0.3570995,-2.4879935,12.8035038,5.3347934,-1.5124752</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0235051 -1.3904966 0.3380976</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="-3.51173504"
                        y3="3.15183857"
                        z3="1.19478227">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006223 -0.000042630 0.000007433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034681 0.000022334 0.000022367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000061535 -0.000032627 0.000021960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000024595 0.000032533 -0.000000558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037671 0.000023997 -0.000018197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014673 0.000000103 -0.000020539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013391 0.000022596 0.000014877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011895 -0.000011217 0.000017708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025712 -0.000020750 -0.000029784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000044677 0.000004539 -0.000008491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000043861 -0.000006381 0.000014277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000036749 0.000011605 0.000006093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012676 -0.000016532 0.000005584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007762 -0.000043447 0.000000820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004407 0.000014249 -0.000002484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002015 -0.000010211 -0.000007729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016682 0.000070235 0.000028663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010272 -0.000038583 -0.000011620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007364 0.000000173 -0.000011319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005268 -0.000008457 -0.000004063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004842 -0.000004938 -0.000003372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000447 -0.000000032 0.000008298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007851 -0.000004849 -0.000002441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004586 0.000012072 0.000005784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010840 0.000001838 0.000006537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007190 0.000018066 -0.000004074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000538 0.000010999 0.000000555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011585 -0.000002658 -0.000014565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005772 0.000003549 0.000004789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000811 -0.000006863 -0.000002433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007279 -0.000000619 -0.000017445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001721 0.000001855 -0.000003473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002706 0.000005382 -0.000011112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004021 -0.000005331 0.000007955</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.2646844"
                        y3="-0.50630169"
                        z3="-0.98690025"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.56893837"
                        y3="-1.09060751"
                        z3="-1.12210831"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.79644587"
                        y3="1.0521543"
                        z3="-0.49455567"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.55209568"
                        y3="-0.89803361"
                        z3="-0.387879"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.94054822"
                        y3="-0.8567419"
                        z3="-0.39892353"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.81433364"
                        y3="-0.02588829"
                        z3="0.89843686"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.67293241"
                        y3="1.23040397"
                        z3="0.59559547"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.83612903"
                        y3="0.64237332"
                        z3="-0.22840879"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.89763527"
                        y3="-0.5233985"
                        z3="-1.48354348"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.60527423"
                        y3="-0.18041051"
                        z3="-0.64466493"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79489711"
                        y3="-0.40805139"
                        z3="0.09596022"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84612005"
                        y3="-1.35841003"
                        z3="0.29659986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.99649141"
                        y3="0.96982174"
                        z3="0.3705472"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.08830775"
                        y3="-0.88411972"
                        z3="0.77375744"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.63870095"
                        y3="-2.83509308"
                        z3="0.0067167"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2534973"
                        y3="1.37859703"
                        z3="0.84334988"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.31588831"
                        y3="0.48265364"
                        z3="1.05466462"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.93475362"
                        y3="-1.94525003"
                        z3="-0.20679376"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.24423713"
                        y3="-0.58827975"
                        z3="1.74697743"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.76935876"
                        y3="0.2289737"
                        z3="1.13811047"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.09184371"
                        y3="1.95761443"
                        z3="0.00108372"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.02090221"
                        y3="1.73565057"
                        z3="1.51215259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.26202449"
                        y3="1.34454513"
                        z3="-0.9652844"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.64563653"
                        y3="0.2630821"
                        z3="0.42684077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.17579311"
                        y3="-1.01312931"
                        z3="-2.42970251"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.80042728"
                        y3="0.56616328"
                        z3="-1.62885324"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.48307116"
                        y3="-1.89752552"
                        z3="-0.58799575"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.18638214"
                        y3="1.68356092"
                        z3="0.21223488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.90249678"
                        y3="-1.60047741"
                        z3="0.93155505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.83117034"
                        y3="-3.2735156"
                        z3="0.62690357"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.55611236"
                        y3="-3.40599107"
                        z3="0.22338549"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.38682028"
                        y3="-3.02219244"
                        z3="-1.05674083"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.2837126"
                        y3="0.83198365"
                        z3="1.42309797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16ClNO3/c1-9-4-5-10(14)7-12(9)15-13(16)18-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,18,9,14,10,13,17,6,12,11,1,5,4,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,13.3,16.1/rA:34ClOOO1NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s3s6;s3s4s5;s5;s12;s12;s13;s13;s1s14;s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s16;s16;s16;s18;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231813</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16ClNO3)]</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="-3.51174"
                        y3="3.15184"
                        z3="1.19478"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.26468"
                        y3="-0.5063"
                        z3="-0.9869"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.56894"
                        y3="-1.09061"
                        z3="-1.12211"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.79645"
                        y3="1.05215"
                        z3="-0.49456"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.5521"
                        y3="-0.89803"
                        z3="-0.38788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.94055"
                        y3="-0.85674"
                        z3="-0.39892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.81433"
                        y3="-0.02589"
                        z3="0.89844"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.67293"
                        y3="1.2304"
                        z3="0.5956"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.83613"
                        y3="0.64237"
                        z3="-0.22841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.89764"
                        y3="-0.5234"
                        z3="-1.48354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.60527"
                        y3="-0.18041"
                        z3="-0.64467"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7949"
                        y3="-0.40805"
                        z3="0.09596"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84612"
                        y3="-1.35841"
                        z3="0.2966"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.99649"
                        y3="0.96982"
                        z3="0.37055"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.08831"
                        y3="-0.88412"
                        z3="0.77376"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6387"
                        y3="-2.83509"
                        z3="0.00672"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2535"
                        y3="1.3786"
                        z3="0.84335"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.31589"
                        y3="0.48265"
                        z3="1.05466"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.93475"
                        y3="-1.94525"
                        z3="-0.20679"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.24424"
                        y3="-0.58828"
                        z3="1.74698"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.76936"
                        y3="0.22897"
                        z3="1.13811"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.09184"
                        y3="1.95761"
                        z3="0.00108"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.0209"
                        y3="1.73565"
                        z3="1.51215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.26202"
                        y3="1.34455"
                        z3="-0.96528"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.64564"
                        y3="0.26308"
                        z3="0.42684"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.17579"
                        y3="-1.01313"
                        z3="-2.4297"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.80043"
                        y3="0.56616"
                        z3="-1.62885"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.48307"
                        y3="-1.89753"
                        z3="-0.5880"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.18638"
                        y3="1.68356"
                        z3="0.21224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.9025"
                        y3="-1.60048"
                        z3="0.93156"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.83117"
                        y3="-3.27352"
                        z3="0.6269"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.55611"
                        y3="-3.40599"
                        z3="0.22339"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.38682"
                        y3="-3.02219"
                        z3="-1.05674"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.28371"
                        y3="0.83198"
                        z3="1.4231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C13H16ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</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/C13H16ClNO3/c1-9-4-5-10(14)7-12(9)15-13(16)18-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,18,9,14,10,13,17,6,12,11,1,5,4,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,13.3,16.1/rA:34ClOOO1NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s3s6;s3s4s5;s5;s12;s12;s13;s13;s1s14;s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s16;s16;s16;s18;/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-6288.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=000231813-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231813</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000378 0.000064 0.100929 0.029576</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.490781e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1375.4430314305</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.511735"
                                 y3="3.151839"
                                 z3="1.194782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.264684"
                                 y3="-0.506302"
                                 z3="-0.9869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.568938"
                                 y3="-1.090608"
                                 z3="-1.122108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.796446"
                                 y3="1.052154"
                                 z3="-0.494556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.552096"
                                 y3="-0.898034"
                                 z3="-0.387879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.940548"
                                 y3="-0.856742"
                                 z3="-0.398924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.814334"
                                 y3="-0.025888"
                                 z3="0.898437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.672932"
                                 y3="1.230404"
                                 z3="0.595595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.836129"
                                 y3="0.642373"
                                 z3="-0.228409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.897635"
                                 y3="-0.523398"
                                 z3="-1.483543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.605274"
                                 y3="-0.180411"
                                 z3="-0.644665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.794897"
                                 y3="-0.408051"
                                 z3="0.09596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.84612"
                                 y3="-1.35841"
                                 z3="0.2966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.996491"
                                 y3="0.969822"
                                 z3="0.370547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.088308"
                                 y3="-0.88412"
                                 z3="0.773757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.638701"
                                 y3="-2.835093"
                                 z3="0.006717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.253497"
                                 y3="1.378597"
                                 z3="0.84335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.315888"
                                 y3="0.482654"
                                 z3="1.054665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.934754"
                                 y3="-1.94525"
                                 z3="-0.206794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.244237"
                                 y3="-0.58828"
                                 z3="1.746977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.769359"
                                 y3="0.228974"
                                 z3="1.13811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.091844"
                                 y3="1.957614"
                                 z3="0.001084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.020902"
                                 y3="1.735651"
                                 z3="1.512153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.262024"
                                 y3="1.344545"
                                 z3="-0.965284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.645637"
                                 y3="0.263082"
                                 z3="0.426841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.175793"
                                 y3="-1.013129"
                                 z3="-2.429703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.800427"
                                 y3="0.566163"
                                 z3="-1.628853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.483071"
                                 y3="-1.897526"
                                 z3="-0.587996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.186382"
                                 y3="1.683561"
                                 z3="0.212235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.902497"
                                 y3="-1.600477"
                                 z3="0.931555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.83117"
                                 y3="-3.273516"
                                 z3="0.626904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.556112"
                                 y3="-3.405991"
                                 z3="0.223385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.38682"
                                 y3="-3.022192"
                                 z3="-1.056741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.283713"
                                 y3="0.831984"
                                 z3="1.423098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H16ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16ClNO3/c1-9-4-5-10(14)7-12(9)15-13(16)18-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,18,9,14,10,13,17,6,12,11,1,5,4,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,13.3,16.1/rA:34ClOOO1NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s3s6;s3s4s5;s5;s12;s12;s13;s13;s1s14;s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 9.755371 0.000000 7.012815 3.744093 0.000000 5.081630 4.757766 2.362624 0.000000 5.259824 5.860649 2.252768 2.373432 0.000000 8.610757 1.490591 2.490426 3.679457 4.492847 0.000000 7.991061 2.426687 3.202817 3.494317 4.634755 1.545766 0.000000 8.428506 2.422934 4.239384 4.030800 5.726988 2.425208 1.551507 0.000000 9.782916 1.490407 4.691571 5.063315 6.573257 2.422736 2.409151 1.542009 0.000000 7.858805 2.418650 1.489227 2.806324 3.638884 1.541163 2.600323 3.248125 3.401342 0.000000 5.606890 4.683314 1.408921 1.256302 1.385795 3.412018 3.564142 4.480456 5.311505 2.465010 0.000000 4.102165 7.142823 3.642109 3.032485 1.420823 5.774215 5.679216 6.690813 7.709810 4.952574 2.522135 0.000000 4.646732 8.255822 4.645125 4.439035 2.437828 6.840635 6.819052 7.957858 8.925257 6.070986 3.766402 1.431261 0.000000 2.781461 7.533012 4.380146 2.925009 2.479995 6.259142 5.919104 6.678305 7.862309 5.442410 3.020409 1.419356 2.479516 0.000000 4.098617 9.524763 5.970040 5.405423 3.722148 8.114090 7.950085 9.014559 10.091034 7.350437 4.953467 2.438398 1.412679 2.824071 0.000000 6.165796 8.299038 4.692728 5.211737 2.874339 6.882219 7.094255 8.386598 9.163558 6.181895 4.242052 2.571090 1.519094 3.875846 2.548726 0.000000 1.826083 8.914150 5.763322 4.277686 3.741195 7.635068 7.206237 7.931685 9.182156 6.846053 4.419820 2.424503 2.820656 1.403818 2.412808 4.339713 0.000000 2.791208 9.845475 6.468746 5.372185 4.260676 8.489737 8.147609 9.031543 10.234024 7.712947 5.248353 2.840399 2.474752 2.466770 1.413780 3.862460 1.405718 0.000000 9.132082 2.108993 2.676807 4.349278 4.610995 1.105349 2.218104 3.357605 3.211150 2.174251 3.793656 5.939995 6.824811 6.634051 8.152116 6.636845 7.988849 8.692473 0.000000 8.628355 2.919266 3.954897 4.427500 5.259122 2.183848 1.105044 2.194783 2.819712 3.500544 4.373598 6.263344 7.278039 6.577912 8.394402 7.446577 7.803920 8.654590 2.398826 0.000000 6.928094 3.359010 2.879391 2.689909 3.825030 2.216514 1.101985 2.218282 3.382802 2.730491 2.833575 4.724861 5.895891 4.883783 6.956963 6.317885 6.138673 7.090278 2.809655 1.792732 0.000000 7.788806 2.902163 4.113183 3.453283 5.465546 2.846664 2.194660 1.104509 2.196601 3.128206 4.140569 6.345005 7.695368 6.179001 8.694099 8.262585 7.416111 8.600901 3.911552 3.090783 2.455604 0.000000 8.655184 3.366162 5.181035 4.726529 6.450172 3.397040 2.221593 1.102922 2.211201 4.311120 5.274555 7.283967 8.540540 7.150774 9.507162 9.045859 8.309059 9.431593 4.205179 2.461505 2.734855 1.787665 0.000000 10.171458 2.102567 5.289577 5.493598 7.196860 3.248950 3.367897 2.230378 1.103366 3.882901 5.867462 8.313351 9.584185 8.374242 10.729426 9.881147 9.685941 10.803484 4.100518 3.894051 4.226993 2.453447 2.798400 0.000000 10.588053 2.120766 5.477645 5.973662 7.336165 3.041940 2.884819 2.203578 1.108385 4.279677 6.150674 8.473637 9.630143 8.671161 10.800648 9.796638 9.970492 10.981685 3.553465 2.869547 3.941142 3.094280 2.446656 1.804088 0.000000 8.672190 2.588826 2.073111 3.697496 4.251993 2.175631 3.529716 4.053060 3.829330 1.101103 3.238417 5.608284 6.619319 6.206933 7.940149 6.562319 7.600592 8.396635 2.527092 4.332058 3.799644 3.946288 5.147664 4.150659 4.672085 0.000000 7.382549 2.763123 2.125617 2.353456 3.863069 2.199377 2.786705 2.982559 3.344030 1.103498 2.518868 5.004106 6.268560 5.212577 7.438449 6.620253 6.589524 7.605931 3.100991 3.848838 2.787606 2.502117 4.020464 3.609551 4.370741 1.810089 0.000000 6.152007 5.927168 2.268729 3.216599 1.021663 4.548339 4.917337 6.145665 6.820020 3.757580 2.033763 2.099338 2.580147 3.380966 3.984858 2.424759 4.522941 4.801466 4.434498 5.432648 4.252028 6.011569 6.921295 7.493309 7.517752 4.190624 4.234915 0.000000 2.920361 6.917346 4.131377 2.197689 2.725268 5.754308 5.329188 5.889302 7.112939 4.942219 2.723729 2.181433 3.466329 1.091221 3.915286 4.750758 2.182722 3.456251 6.290460 6.083446 4.315200 5.289552 6.342151 7.548525 7.962684 5.768929 4.531317 3.736201 0.000000 4.958630 10.404290 6.808595 6.445789 4.600035 8.973448 8.857966 9.990776 11.031499 8.236192 5.902254 3.431804 2.165745 3.919954 1.095888 2.739411 3.406151 2.167649 8.916934 9.238625 7.889672 9.717199 10.485261 11.701183 11.708415 8.769367 8.401491 4.682798 5.011171 0.000000 6.665731 7.785434 4.402825 5.183962 2.882487 6.340808 6.518630 7.911360 8.651776 5.863338 4.137686 2.914465 2.192454 4.254288 3.290205 1.108582 4.869499 4.523894 5.975385 6.736143 5.804622 7.927072 8.533833 9.453113 9.187154 6.286643 6.425205 2.277433 5.016006 3.510687 0.000000 6.629534 9.363729 5.782516 6.271783 3.960758 7.942660 8.136600 9.452611 10.237556 7.271437 5.336198 3.479333 2.168418 4.647775 2.635522 1.102049 4.834068 4.048437 7.644076 8.432454 7.352637 9.343924 10.082786 10.971614 10.843393 7.621234 7.721035 3.518151 5.614204 2.360961 1.776458 0.000000 6.667342 8.054818 4.402648 5.200916 2.885418 6.719932 7.159251 8.405646 9.040579 5.861023 4.147066 2.917675 2.193321 4.257427 3.288942 1.108780 4.871182 4.523636 6.468733 7.599716 6.478706 8.239572 9.171185 9.689131 9.725190 6.071575 6.333335 2.260278 5.019508 3.507595 1.790690 1.775744 0.000000 2.928099 10.902650 7.558655 6.379201 5.353578 9.552934 9.153451 9.998914 11.243412 8.787496 6.323034 3.933296 3.465355 3.454373 2.189897 4.738109 2.180979 1.092913 9.764718 9.638666 8.080644 9.549358 10.344546 11.801319 11.984389 9.476907 8.645137 5.877150 4.356546 2.510738 5.423017 4.731210 5.421832 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16ClNO3</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="4.022024"
                                 y3="-2.742429"
                                 z3="-0.148139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.246155"
                                 y3="0.299466"
                                 z3="-0.270656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.66676"
                                 y3="1.326394"
                                 z3="-0.659994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.638954"
                                 y3="-0.800139"
                                 z3="-0.71889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.54446"
                                 y3="1.202494"
                                 z3="-0.24754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.886793"
                                 y3="0.641018"
                                 z3="0.236629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.512479"
                                 y3="-0.471815"
                                 z3="1.242057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.297446"
                                 y3="-1.701174"
                                 z3="0.713213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.608893"
                                 y3="-1.062932"
                                 z3="0.212671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.981048"
                                 y3="0.718591"
                                 z3="-1.007875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.57369"
                                 y3="0.443683"
                                 z3="-0.554743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.878927"
                                 y3="0.754181"
                                 z3="-0.055314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.865166"
                                 y3="1.738312"
                                 z3="0.27229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.230644"
                                 y3="-0.614931"
                                 z3="-0.183372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.196793"
                                 y3="1.306692"
                                 z3="0.462382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.497356"
                                 y3="3.205497"
                                 z3="0.412765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.57084"
                                 y3="-0.980816"
                                 z3="0.01839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.574111"
                                 y3="-0.050337"
                                 z3="0.340414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.944808"
                                 y3="1.63786"
                                 z3="0.710693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.865256"
                                 y3="-0.197871"
                                 z3="2.252812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.426773"
                                 y3="-0.655413"
                                 z3="1.285697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.746402"
                                 y3="-2.180295"
                                 z3="-0.115482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.471144"
                                 y3="-2.459947"
                                 z3="1.494577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.073408"
                                 y3="-1.599406"
                                 z3="-0.632219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.347948"
                                 y3="-0.959952"
                                 z3="1.03225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.428019"
                                 y3="1.396877"
                                 z3="-1.751227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.814787"
                                 y3="-0.27914"
                                 z3="-1.449007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.365384"
                                 y3="2.204885"
                                 z3="-0.164235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.46855"
                                 y3="-1.354503"
                                 z3="-0.434388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.962625"
                                 y3="2.049384"
                                 z3="0.713146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.750452"
                                 y3="3.374394"
                                 z3="1.214365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.385334"
                                 y3="3.805624"
                                 z3="0.669384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.085135"
                                 y3="3.626137"
                                 z3="-0.526665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.609476"
                                 y3="-0.366381"
                                 z3="0.490728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C13H16ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16ClNO3/c1-9-4-5-10(14)7-12(9)15-13(16)18-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,8,7,15,18,9,14,10,13,17,6,12,11,1,5,4,2,3/CRV:4.3,5.3,7.3,9.3,10.3,12.3,13.3,16.1/rA:34ClOOO1NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s3s6;s3s4s5;s5;s12;s12;s13;s13;s1s14;s15s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s5;s14;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6786589 0.1520402 0.1297230</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= 10440 NPrTT= 52428 LenC2= 8832 LenP2D= 28078.</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= 220 RedAO= T EigKep= 5.56D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.04263872954</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1243.97191118163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070727547909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.25497245688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283061275247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.22812022747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026852229404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.35705408092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128933853445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39483332953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037779248610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39560000663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000766677102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39584832564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248319010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39586272801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014402371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597227932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109551316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597169393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000585399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597274990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001055971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597280621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597283957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597284139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597284148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597284151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.39597284150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1244.39597284</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">1.239325864901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.674348548300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.815183679127e+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=301063847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166822 IEndB=      166822 NGot=   402653184 MDV=   106986158</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986158 LenY=   106937317</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652620 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=300907200.</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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.54D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.27D+02 2.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.76D-01 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 6.51D-04 2.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 9.11D-08 2.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 7.51D-12 3.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.99D-15 7.78D-09.</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 485 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 170.64 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">230.775 -3.540 182.425 14.174 6.883 98.733</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">356.833 -14.054 352.679 35.187 21.649 157.223</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">PT2033.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T00:54:53.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-100.69799 -18.81150 -18.76425 -18.75970 -14.05876 -10.06234 -9.97097 -9.96689 -9.95425 -9.95417 -9.94149 -9.93240 -9.92070 -9.91774 -9.91558 -9.91512 -9.90408 -9.90389 -9.17702 -7.00278 -6.98908 -6.98870 -1.02080 -0.94161 -0.92966 -0.88668 -0.80712 -0.76542 -0.71945 -0.70643 -0.70472 -0.68781 -0.64079 -0.62440 -0.59216 -0.55532 -0.53991 -0.53664 -0.51921 -0.49940 -0.47718 -0.45053 -0.44611 -0.43918 -0.43052 -0.42019 -0.40686 -0.39935 -0.39669 -0.38736 -0.38070 -0.37820 -0.37520 -0.36782 -0.35889 -0.34747 -0.33222 -0.32720 -0.32391 -0.31497 -0.30898 -0.30233 -0.29370 -0.27154 -0.26927 -0.26436 -0.26151 -0.24385 -0.22402 -0.20662 -0.20084</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.05771 -0.04630 -0.01190 -0.00572 0.02532 0.04816 0.07205 0.08494 0.08968 0.09065 0.10196 0.10442 0.10975 0.11687 0.11922 0.12344 0.12916 0.13172 0.13736 0.14855 0.15879 0.16065 0.16128 0.17614 0.18452 0.18838 0.19937 0.20190 0.20594 0.21869 0.22112 0.22404 0.23096 0.23242 0.24646 0.25914 0.26351 0.27017 0.27775 0.28111 0.29670 0.29936 0.30441 0.31191 0.31982 0.32563 0.33266 0.33850 0.35048 0.35283 0.35711 0.36373 0.36825 0.37439 0.38266 0.38677 0.39947 0.40058 0.40599 0.40878 0.41279 0.42559 0.43680 0.44465 0.45983 0.46275 0.47478 0.48204 0.48904 0.50462 0.51543 0.52401 0.53581 0.55292 0.57607 0.60831 0.61231 0.62640 0.64172 0.66384 0.69017 0.69749 0.72172 0.73520 0.75322 0.76926 0.79658 0.82538 0.83893 0.84762 0.86180 0.87476 0.88320 0.89370 0.90668 0.91967 0.92914 0.95335 0.96675 0.97816 0.98922 1.02201 1.03428 1.03583 1.04846 1.04977 1.06800 1.08559 1.08807 1.11509 1.14316 1.15359 1.16948 1.18276 1.19373 1.22066 1.23660 1.27465 1.29613 1.32549 1.35147 1.37241 1.42219 1.46976 1.70446 1.72442 1.76392 5.87979 5.91364 5.91741 8.82344 22.27588 22.37549 22.44003 22.51684 22.52349 22.57327 22.59263 22.61101 22.61499 22.65436 22.66085 22.68676 22.77603 31.48344 41.51033 41.53456 41.54217 217.72646</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.063909 -0.275426 -0.309973 -0.273318 -0.468553 -0.018030 -0.464911 -0.475689 -0.292908 -0.325739 0.256628 0.330331 0.277072 -0.296322 -0.372306 -0.841785 -0.103993 -0.265338 0.234029 0.221826 0.253848 0.239804 0.234312 0.222620 0.200978 0.245305 0.245009 0.356591 0.324118 0.234901 0.233840 0.246797 0.233433 0.256759</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.063909 -0.275426 -0.309973 -0.273318 -0.111962 0.215999 0.010762 -0.001573 0.130690 0.164574 0.256628 0.330331 0.277072 0.027796 -0.137406 -0.127715 -0.103993 -0.008579</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">-4.53507026e-02 1.25175283e+00 6.92428930e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30775040e+02 -3.54016184e+00 1.82425445e+02 1.41743142e+01 6.88341526e+00 9.87330036e+01</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">-9.1460 -3.6676 -0.0020 -0.0015 -0.0008 5.7454 18.4479 23.3949 30.9772</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">16.6042 23.3824 30.9362 66.7515 71.1834 88.6971 112.2407 116.1946 183.1066 198.3117 199.4024 232.2340 242.9303 257.0256 283.4018 319.0476 329.4093 359.4426 386.6522 439.1389 449.3337 460.5571 576.5286 588.4959 603.7716 624.6725 642.4438 671.7699 689.0425 697.3564 719.3172 775.3114 804.9276 816.8821 829.8979 858.8371 875.3456 885.0119 906.2305 913.0503 917.4793 938.5770 981.1777 988.6759 994.4780 1014.9190 1026.0540 1043.7421 1082.7303 1086.9828 1129.0393 1130.2478 1153.5109 1161.5645 1173.1824 1187.4146 1220.0791 1235.3237 1260.8037 1267.9787 1275.4029 1300.3429 1311.4122 1328.3400 1341.3268 1367.0665 1375.5279 1398.5846 1414.9749 1453.2290 1457.0887 1464.0796 1476.2871 1482.3215 1485.8165 1489.6998 1518.0709 1591.2350 1612.1746 1663.9026 2958.9659 2979.4450 3012.9437 3019.1010 3028.2217 3030.8039 3040.5745 3065.7642 3085.9549 3091.2920 3098.2370 3120.0159 3135.2949 3178.2158 3191.4925 3550.8729</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.5930 3.6907 4.5497 4.9496 9.1222 4.4210 4.2609 4.8047 4.5152 2.8922 1.2097 3.6179 2.8277 4.9272 4.7162 3.8376 5.1578 9.9588 2.5455 3.6077 2.9967 3.5610 3.9872 1.9966 5.5831 6.3034 1.3939 5.7582 5.7944 5.7058 3.4305 5.1824 1.2903 2.3313 2.7689 2.2607 5.3814 1.8623 5.2641 1.3658 2.6459 1.3413 1.8930 1.6539 2.5783 3.0882 3.3026 1.5111 2.1384 1.4661 1.6925 1.4419 1.5719 2.7815 1.8425 2.1642 1.2992 1.2407 1.2342 2.2917 1.3809 1.3924 1.2583 1.2940 1.3195 1.4874 4.6170 1.3577 3.0232 1.3775 1.4385 1.0998 1.0911 1.0453 1.3556 1.0956 2.1755 5.6708 6.2147 7.8084 1.0400 1.0647 1.0692 1.0620 1.0979 1.0799 1.0601 1.0997 1.1016 1.0950 1.1047 1.1085 1.0900 1.0956 1.0930 1.0755</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0007 0.0012 0.0026 0.0130 0.0272 0.0205 0.0316 0.0382 0.0892 0.0670 0.0283 0.1150 0.0983 0.1918 0.2232 0.2302 0.3298 0.7581 0.2242 0.4099 0.3565 0.4450 0.7808 0.4074 1.1991 1.4492 0.3390 1.5310 1.6209 1.6348 1.0458 1.8354 0.4925 0.9166 1.1236 0.9825 2.4294 0.8594 2.5472 0.6709 1.3122 0.6962 1.0738 0.9525 1.5023 1.8742 2.0485 0.9699 1.4770 1.0206 1.2712 1.0852 1.2323 2.2111 1.4941 1.7978 1.1395 1.1155 1.1559 2.1709 1.3234 1.3872 1.2750 1.3453 1.3988 1.6377 5.1469 1.5647 3.5663 1.7140 1.7994 1.3890 1.4010 1.3532 1.7633 1.4326 2.9539 8.4598 9.5169 12.7370 5.3649 5.5688 5.7185 5.7035 5.9316 5.8447 5.7742 6.0900 6.1808 6.1650 6.2478 6.3579 6.3127 6.5205 6.5595 7.9899</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">1.9520 1.1060 0.4588 2.7481 4.8808 0.0908 0.5358 0.7593 0.9334 1.5060 0.6114 1.0232 6.6743 3.9614 1.6969 3.2128 31.0101 5.4585 4.8849 4.7833 13.3992 11.9857 0.1203 5.4489 7.8901 12.5898 43.9552 0.4562 10.5709 46.6338 11.1019 5.8518 42.2016 11.3483 10.0566 4.3980 69.0080 2.5097 25.3098 29.2304 15.0328 0.5933 92.4832 12.5192 50.9579 188.6355 97.4716 6.2832 15.2962 2.7363 35.2623 12.8487 1.8397 364.4929 50.1404 9.7254 15.1284 14.3350 4.3601 23.1751 11.5144 8.4310 3.3008 1.6202 2.0954 1.9658 46.6350 7.9762 56.6828 69.3896 131.9433 7.7645 12.9567 14.5594 52.8900 2.9661 489.4795 144.2880 65.3986 203.7999 31.5935 95.7013 13.4710 20.0662 19.6569 30.5973 37.5940 31.9528 17.5066 16.6637 46.5315 9.6356 14.6604 2.5744 14.5460 41.8372</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="0.001084"/>
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                        x3="-5.283713"
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                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
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                  <bond atomRefs2="a9 a24" order="S"/>
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                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16ClNO3/c1-9-4-5-10(14)7-12(9)15-13(16)18-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
