<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213377</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-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="2.53853"
                        y3="-2.91208"
                        z3="-1.35499"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.9794"
                        y3="-0.76358"
                        z3="-0.43203"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.17616"
                        y3="-0.56045"
                        z3="0.31088"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.62137"
                        y3="2.15746"
                        z3="-1.31733"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.54321"
                        y3="-1.71285"
                        z3="-1.12859"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.04603"
                        y3="-1.50915"
                        z3="1.13882"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.25922"
                        y3="-0.24087"
                        z3="-0.79411"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00986"
                        y3="0.24665"
                        z3="-0.06141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88697"
                        y3="0.80579"
                        z3="-1.72322"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.24925"
                        y3="-0.63103"
                        z3="0.06902"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.12467"
                        y3="-1.66573"
                        z3="-0.33567"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70518"
                        y3="0.39806"
                        z3="0.90116"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.52921"
                        y3="2.72672"
                        z3="-0.3475"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.28333"
                        y3="-1.33008"
                        z3="-0.00698"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.44879"
                        y3="-1.66818"
                        z3="0.09126"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.04029"
                        y3="0.38164"
                        z3="1.32223"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.90708"
                        y3="-0.63851"
                        z3="0.92492"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.10048"
                        y3="2.46616"
                        z3="1.00895"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.74386"
                        y3="2.26688"
                        z3="2.14237"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.05763"
                        y3="-1.19381"
                        z3="-1.3503"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.32767"
                        y3="1.24034"
                        z3="-0.41428"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.14821"
                        y3="0.24303"
                        z3="1.03639"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.97144"
                        y3="0.63012"
                        z3="-1.84965"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.39368"
                        y3="0.78047"
                        z3="-2.71937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.04794"
                        y3="1.20168"
                        z3="1.21815"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.45662"
                        y3="3.81208"
                        z3="-0.59431"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.56503"
                        y3="2.37214"
                        z3="-0.52754"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.12206"
                        y3="-2.46713"
                        z3="-0.22279"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.40369"
                        y3="1.18051"
                        z3="1.96955"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.94209"
                        y3="-0.63839"
                        z3="1.25962"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.76959"
                        y3="-2.21476"
                        z3="1.12934"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.67098"
                        y3="-1.25654"
                        z3="2.04129"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.44426"
                        y3="2.09739"
                        z3="3.11632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C13H14ClNO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.59639999999985</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/C13H14ClNO4/c1-2-7-17-8-10(19-13(15)16)9-18-12-6-4-3-5-11(12)14/h1,3-6,10H,7-9,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,12,13,9,8,7,11,10,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s1s10;s10;s4;s3s5s6;s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s12;s13;s13;s15;s16;s17;s6;s6;s19;/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-7726.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=000213377.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 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">000213377</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 15 15 16 16 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 8 10 7 14 9 13 14 14 31 32 8 9 20 21 22 23 24 11 12 15 16 25 18 26 27 17 28 17 29 30 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7135 1.4617 1.3715 1.471 1.3854 1.4361 1.4453 1.2133 1.388 1.0107 1.0094 1.5282 1.5339 1.1216 1.1072 1.1065 1.1059 1.1119 1.4145 1.3998 1.3912 1.4 1.0855 1.4463 1.1154 1.1095 1.4019 1.091 1.3964 1.0905 1.0878 1.2048 1.033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 7 9 14 14 31 3 3 3 8 8 9 2 2 2 7 7 21 4 4 4 7 7 23 2 2 11 1 1 10 10 10 16 4 4 4 18 18 26 3 3 5 11 11 17 12 12 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 14 13 31 32 32 8 9 20 9 20 20 7 21 22 21 22 22 7 23 24 23 24 24 11 12 12 10 15 15 16 25 25 18 26 27 26 27 27 5 6 6 17 28 28 17 29 29 16 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">117.8516 116.5202 116.3732 118.4044 120.1043 116.6858 102.6359 110.3735 107.4537 114.0362 111.2141 110.6655 102.1953 109.46 109.5068 112.5033 111.8651 110.9326 113.2883 111.2969 101.1049 111.2354 110.2164 109.2094 113.4404 126.1423 120.4173 119.3785 120.4541 120.1674 118.7367 121.3779 119.8849 111.8513 101.1805 110.5882 111.3181 111.7998 109.6216 123.9565 108.7485 127.208 119.4944 120.0203 120.4853 120.9943 119.1897 119.816 120.1899 119.6115 120.1986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">13 18 13 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">18 19 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">19 33 19 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6749</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3043</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4646</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2131</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">10 10 10 8 8 14 14 14 7 7 13 13 13 9 9 9 31 31 32 32 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 2 2 12 12 2 2 11 11 1 1 10 10 10 10 25 25 11 11 28 28 12 12 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 8 8 10 10 7 7 7 14 14 9 9 9 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 21 22 11 12 8 9 20 5 6 7 23 24 18 26 27 3 5 3 5 2 21 22 2 21 22 2 21 22 4 23 24 4 23 24 4 23 24 1 15 1 15 16 25 16 25 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-179.8678 60.6825 -61.1311 179.3149 -0.7492 -164.8924 73.2011 -47.5556 -1.943 -178.7651 -86.0804 40.149 156.0227 88.9667 -152.4441 -36.3464 -166.3046 17.0052 -11.6542 171.6557 115.8577 -126.8541 -1.1967 -124.7599 -7.4717 118.1857 1.2285 118.5168 -115.8259 87.9913 -38.2708 -159.5534 -26.9148 -153.1769 85.5404 -153.1908 80.5471 -40.7355 -0.0442 179.9296 -179.9842 -0.0104 -179.9167 -0.164 0.0151 179.7678 179.9977 0.0076 0.0241 -179.966 -0.0343 179.9171 -179.7908 0.1606 -0.0431 -179.9824 179.947 0.0077 0.0487 179.9877 -179.9024 0.0366</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>
                  </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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9346 LenP2D= 29754.</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= 226 RedAO= T EigKep= 6.90D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 17 out of a maximum of 160</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="93">0.00254 0.00399 0.00508 0.00794 0.01146 0.01471 0.01576 0.01748 0.01843 0.01897 0.01987 0.02038 0.02056 0.02093 0.02102 0.02104 0.02120 0.02126 0.02150 0.02973 0.03293 0.04423 0.04789 0.05114 0.05551 0.05846 0.05928 0.07120 0.07342 0.07852 0.08309 0.10660 0.10886 0.10935 0.11984 0.13467 0.14301 0.15577 0.15963 0.15992 0.16000 0.16002 0.16007 0.16043 0.16771 0.17506 0.19648 0.21808 0.22009 0.22362 0.22729 0.22863 0.24375 0.24801 0.24980 0.24999 0.25362 0.26194 0.27103 0.28857 0.28980 0.30576 0.31501 0.32107 0.32385 0.32651 0.32903 0.33042 0.33072 0.34675 0.34761 0.35057 0.35141 0.35376 0.36564 0.37266 0.38689 0.39406 0.41017 0.41778 0.42431 0.44854 0.45261 0.45659 0.45851 0.45956 0.46159 0.47176 0.47565 0.48171 0.51024 0.90659 1.02798</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.03000199D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00140226 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">3.43447 2.78237 2.63466 2.81192 2.66948 2.77722 2.79883 2.37455 2.59942 1.91987 1.92272 2.87942 2.90710 2.09167 2.09451 2.08786 2.09498 2.08753 2.68484 2.68217 2.65399 2.66988 2.06669 2.78656 2.08998 2.09400 2.67519 2.06763 2.66681 2.06967 2.06801 2.33048 2.03154 2.05170 2.01472 2.02063 2.07158 2.09804 2.10908 1.85709 1.92886 1.88603 1.97085 1.92803 1.89139 1.85859 1.92193 1.93361 1.91890 1.92421 1.90632 2.00625 1.94143 1.81275 1.90186 1.90244 1.89451 2.04189 2.17537 2.06592 2.08177 2.08140 2.12001 2.09959 2.09743 2.08617 1.97422 1.83973 1.92711 1.90516 1.91781 1.89691 2.17188 1.90211 2.20906 2.08934 2.08369 2.11015 2.10527 2.08108 2.09683 2.08624 2.08991 2.10704 3.17881 3.13317 3.12880 3.14507 -3.05548 1.14793 -0.96287 3.10037 -0.04598 -2.60609 1.53153 -0.53530 -0.10403 3.05433 -1.36065 0.81107 2.84572 1.82930 -2.37358 -0.32797 -3.13243 0.02639 -0.09158 3.06724 1.33199 -2.86944 -0.76669 -2.83222 -0.75046 1.35228 -0.71102 1.37074 -2.80970 1.32720 -0.86518 -2.92993 -0.75065 -2.94304 1.27541 -2.89243 1.19838 -0.86637 -0.00356 3.13848 -3.14071 0.00133 -3.13862 0.00100 -0.00184 3.13778 -3.14104 0.00042 0.00010 3.14156 0.00095 3.14085 -3.13868 0.00122 -0.00103 -3.14094 3.14069 0.00079 0.00051 3.14040 -3.13938 0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">-0.00002 0.00002 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 0.00007 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 0.00007 -0.00005 -0.00008 -0.00010 0.00001 -0.00003 0.00000 0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00007 -0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00007 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00009 0.00010 -0.00009 -0.00002 0.00023 0.00024 0.00021 -0.00022 -0.00028 -0.00014 -0.00020 -0.00013 -0.00019 0.00014 0.00000 -0.00007 -0.00004 0.00016 0.00018 0.00012 -0.00013 0.00022 -0.00031 0.00004 -0.00052 -0.00055 -0.00052 -0.00045 -0.00049 -0.00046 -0.00055 -0.00059 -0.00056 -0.00002 0.00004 0.00004 -0.00011 -0.00005 -0.00005 -0.00005 0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00002 0.00000 -0.00004 -0.00007 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">-0.00013 0.00005 -0.00004 0.00006 -0.00006 0.00004 -0.00004 -0.00005 0.00008 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00006 0.00012 0.00016 -0.00005 0.00000 0.00003 -0.00002 -0.00007 -0.00013 0.00032 0.00002 0.00008 -0.00013 -0.00015 -0.00007 -0.00003 0.00003 -0.00003 0.00000 0.00011 0.00023 0.00006 -0.00013 0.00010 -0.00028 -0.00003 -0.00005 0.00004 0.00001 -0.00002 0.00008 -0.00006 0.00002 0.00000 -0.00002 0.00003 0.00008 0.00010 -0.00003 -0.00008 -0.00011 0.00007 0.00003 -0.00010 0.00006 -0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00005 -0.00027 0.00006 -0.00001 0.00114 0.00124 0.00110 -0.00105 -0.00123 -0.00007 -0.00028 -0.00029 0.00050 0.00030 -0.00002 0.00035 0.00028 -0.00036 -0.00032 -0.00036 0.00026 0.00006 -0.00037 -0.00057 -0.00026 -0.00035 -0.00024 0.00010 0.00000 0.00012 -0.00013 -0.00023 -0.00012 0.00066 0.00032 0.00045 0.00055 0.00021 0.00034 0.00078 0.00043 0.00057 -0.00015 -0.00015 0.00002 0.00002 0.00015 0.00010 -0.00003 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00008 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">-0.00012 0.00004 -0.00006 0.00006 -0.00007 0.00003 -0.00006 -0.00004 0.00008 0.00002 0.00002 0.00005 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00007 0.00003 0.00002 0.00002 0.00004 0.00002 0.00005 -0.00006 0.00009 -0.00001 0.00004 0.00003 0.00002 0.00002 0.00010 0.00019 0.00011 -0.00013 -0.00010 0.00004 -0.00005 -0.00006 -0.00007 0.00033 0.00002 0.00009 -0.00015 -0.00022 -0.00010 -0.00006 0.00006 -0.00001 -0.00003 0.00014 0.00022 0.00004 -0.00008 0.00007 -0.00027 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00009 -0.00008 0.00003 -0.00002 -0.00001 0.00008 0.00002 0.00010 0.00000 -0.00008 -0.00013 0.00007 0.00005 -0.00012 0.00009 -0.00006 -0.00003 -0.00004 0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00013 -0.00017 -0.00002 -0.00003 0.00137 0.00148 0.00131 -0.00127 -0.00151 -0.00022 -0.00048 -0.00042 0.00030 0.00045 -0.00002 0.00028 0.00024 -0.00020 -0.00015 -0.00024 0.00014 0.00028 -0.00067 -0.00053 -0.00077 -0.00091 -0.00076 -0.00035 -0.00049 -0.00034 -0.00068 -0.00082 -0.00067 0.00064 0.00035 0.00049 0.00044 0.00016 0.00029 0.00073 0.00044 0.00058 -0.00018 -0.00016 0.00004 0.00006 0.00017 0.00010 -0.00007 -0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00002 0.00012 0.00005 -0.00001 0.00004 -0.00001 0.00004 0.00000 -0.00006 0.00007 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">3.43435 2.78241 2.63460 2.81198 2.66942 2.77726 2.79877 2.37451 2.59950 1.91989 1.92275 2.87946 2.90707 2.09167 2.09447 2.08785 2.09497 2.08745 2.68488 2.68219 2.65401 2.66992 2.06670 2.78660 2.08993 2.09408 2.67518 2.06767 2.66684 2.06969 2.06802 2.33058 2.03173 2.05181 2.01459 2.02054 2.07162 2.09799 2.10902 1.85702 1.92920 1.88606 1.97094 1.92788 1.89117 1.85849 1.92187 1.93367 1.91888 1.92418 1.90645 2.00647 1.94147 1.81267 1.90192 1.90216 1.89450 2.04186 2.17538 2.06594 2.08176 2.08149 2.11993 2.09962 2.09741 2.08615 1.97430 1.83974 1.92722 1.90516 1.91773 1.89678 2.17196 1.90215 2.20894 2.08943 2.08363 2.11013 2.10523 2.08112 2.09683 2.08622 2.08993 2.10703 3.17895 3.13300 3.12878 3.14504 -3.05411 1.14940 -0.96156 3.09910 -0.04749 -2.60631 1.53104 -0.53572 -0.10373 3.05478 -1.36067 0.81135 2.84597 1.82910 -2.37372 -0.32821 -3.13229 0.02667 -0.09225 3.06671 1.33122 -2.87034 -0.76746 -2.83257 -0.75094 1.35194 -0.71170 1.36993 -2.81037 1.32784 -0.86483 -2.92943 -0.75021 -2.94288 1.27570 -2.89170 1.19882 -0.86579 -0.00375 3.13831 -3.14067 0.00139 -3.13845 0.00110 -0.00192 3.13763 -3.14104 0.00042 0.00008 3.14155 0.00100 3.14083 -3.13856 0.00127 -0.00104 -3.14089 3.14068 0.00083 0.00051 3.14034 -3.13931 0.00053</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">0.000093 0.000016 0.004947 0.001402</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">-1.271893e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 15 15 16 16 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 8 10 7 14 9 13 14 14 31 32 8 9 20 21 22 23 24 11 12 15 16 25 18 26 27 17 28 17 29 30 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8174 1.4724 1.3942 1.488 1.4126 1.4696 1.4811 1.2566 1.3756 1.016 1.0175 1.5237 1.5384 1.1069 1.1084 1.1048 1.1086 1.1047 1.4208 1.4193 1.4044 1.4128 1.0936 1.4746 1.106 1.1081 1.4156 1.0941 1.4112 1.0952 1.0943 1.2332 1.075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 7 9 14 14 31 3 3 3 8 8 9 2 2 2 7 7 21 4 4 4 7 7 23 2 2 11 1 1 10 10 10 16 4 4 4 18 18 26 3 3 5 11 11 17 12 12 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 14 13 31 32 32 8 9 20 9 20 20 7 21 22 21 22 22 7 23 24 23 24 24 11 12 12 10 15 15 16 25 25 18 26 27 26 27 27 5 6 6 17 28 28 17 29 29 16 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">117.5536 115.435 115.7738 118.693 120.2088 120.8414 106.4037 110.5157 108.0617 112.9212 110.468 108.3687 106.4893 110.1184 110.7877 109.9448 110.2491 109.224 114.9494 111.2355 103.863 108.9684 109.0017 108.5477 116.9916 124.6394 118.3684 119.2768 119.2553 121.4679 120.2975 120.1738 119.5286 113.1145 105.4087 110.4155 109.1576 109.8823 108.6851 124.4397 108.9827 126.5697 119.7103 119.3869 120.9028 120.6233 119.2372 120.1394 119.5325 119.7428 120.7246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">13 18 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">18 19 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">19 33 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.1325</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5177</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.267</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 10 10 8 8 14 14 14 7 7 13 13 13 9 9 9 31 31 32 32 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 2 2 12 12 2 2 11 11 1 1 10 10 10 10 25 25 11 11 28 28 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 8 8 10 10 7 7 7 14 14 9 9 9 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">7 21 22 11 12 8 9 20 5 6 7 23 24 18 26 27 3 5 3 5 2 21 22 2 21 22 2 21 22 4 23 24 4 23 24 4 23 24 1 15 1 15 16 25 16 25 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-175.0659 65.7713 -55.1683 177.638 -2.6343 -149.318 87.7501 -30.6705 -5.9605 175.0005 -77.9595 46.4707 163.0479 104.811 -135.9958 -18.7914 -179.4748 1.512 -5.2469 175.7399 76.3174 -164.4065 -43.9283 -162.2741 -42.998 77.4802 -40.7382 78.5378 -160.9839 76.0429 -49.5713 -167.8724 -43.0093 -168.6236 73.0754 -165.7239 68.6619 -49.6391 -0.2042 179.8215 -179.9495 0.0762 -179.8297 0.0573 -0.1056 179.7814 -179.9685 0.0241 0.0058 179.9984 0.0544 179.9577 -179.8333 0.0699 -0.059 -179.9625 179.9485 0.045 0.0292 179.9317 -179.8732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.538525"
                                 y3="-2.912082"
                                 z3="-1.354989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.979401"
                                 y3="-0.763581"
                                 z3="-0.432032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.176155"
                                 y3="-0.560445"
                                 z3="0.310877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.62137"
                                 y3="2.157462"
                                 z3="-1.31733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.543211"
                                 y3="-1.712852"
                                 z3="-1.128591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.046033"
                                 y3="-1.509146"
                                 z3="1.138823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.259215"
                                 y3="-0.240865"
                                 z3="-0.794106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.009863"
                                 y3="0.246654"
                                 z3="-0.061407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.886969"
                                 y3="0.805791"
                                 z3="-1.72322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.249249"
                                 y3="-0.631034"
                                 z3="0.069024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.124668"
                                 y3="-1.665734"
                                 z3="-0.335668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.705179"
                                 y3="0.398056"
                                 z3="0.901158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.529209"
                                 y3="2.726722"
                                 z3="-0.347498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.283328"
                                 y3="-1.330075"
                                 z3="-0.006984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.448787"
                                 y3="-1.668183"
                                 z3="0.091263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.040291"
                                 y3="0.381636"
                                 z3="1.322226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.907084"
                                 y3="-0.638509"
                                 z3="0.924918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.100478"
                                 y3="2.466162"
                                 z3="1.00895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.74386"
                                 y3="2.26688"
                                 z3="2.142375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.057633"
                                 y3="-1.193811"
                                 z3="-1.350303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.327674"
                                 y3="1.240344"
                                 z3="-0.414281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.148208"
                                 y3="0.243025"
                                 z3="1.036387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.97144"
                                 y3="0.630123"
                                 z3="-1.849653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.393682"
                                 y3="0.780465"
                                 z3="-2.71937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.047942"
                                 y3="1.201684"
                                 z3="1.218147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.456624"
                                 y3="3.812083"
                                 z3="-0.594313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.565029"
                                 y3="2.372138"
                                 z3="-0.527542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.122062"
                                 y3="-2.467126"
                                 z3="-0.222785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.403686"
                                 y3="1.180512"
                                 z3="1.969553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.942092"
                                 y3="-0.638389"
                                 z3="1.259624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.769594"
                                 y3="-2.214763"
                                 z3="1.129336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.67098"
                                 y3="-1.256537"
                                 z3="2.041293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.444261"
                                 y3="2.097393"
                                 z3="3.116318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14ClNO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.59639999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                            size="226">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">0.74381 1.22405 0.97436 1.00970 1.08971 0.91653 1.80178 1.79192 1.79532 0.22694 0.22789 0.22786 0.91654 0.78949 0.82977 0.90074 0.71339 0.80230 1.13230 0.85934 0.94488 0.89739 1.00536 1.18744 1.25639 0.19048 0.36488 0.42843 1.13233 0.85935 0.94587 0.88959 1.06882 1.21146 1.16480 0.24705 0.40576 0.37821 1.13234 0.85940 0.94545 0.88202 1.19960 1.04966 1.18618 0.38732 0.23979 0.36120 1.13243 0.85927 0.97004 0.83293 1.22132 1.11674 1.08243 0.41369 0.38157 0.23848 1.15910 0.83132 0.82684 0.71622 1.05773 1.12794 0.96629 0.31425 0.42750 0.18144 1.17446 0.81392 0.75156 0.57600 0.80672 0.94732 0.79540 0.00583 0.13829 0.02603 1.17438 0.81401 0.74820 0.67342 0.79399 0.85209 0.95411 0.05930 0.09953 0.17961 1.17438 0.81410 0.74741 0.60625 0.96294 0.72889 0.91358 0.22899 0.03545 0.15756 1.17437 0.81396 0.77745 0.21462 0.78902 0.92062 0.85788 -0.04998 -0.09424 0.08998 1.17429 0.81392 0.74220 0.68118 0.94312 0.83737 0.84222 0.12026 0.07303 0.15735 1.17428 0.81416 0.74872 0.50314 0.92892 0.88890 0.84090 0.05597 0.18412 0.19976 1.17432 0.81420 0.74660 0.64241 0.87854 0.93999 0.81687 0.13975 0.18290 0.06522 1.17448 0.81435 0.80384 0.11685 0.81487 0.79764 0.88113 0.12112 0.14312 0.06350 1.17437 0.81407 0.75463 0.49775 0.90290 0.89778 0.82635 0.03328 0.15231 0.15354 1.17438 0.81411 0.75353 0.52448 0.90547 0.88966 0.82619 0.01089 0.12938 0.20715 1.17435 0.81418 0.75287 0.51386 0.93186 0.87192 0.82757 0.15311 0.03997 0.16404 1.17455 0.81395 0.76765 0.22180 0.81448 0.80544 0.94455 0.12700 0.12104 -0.09253 1.17448 0.81407 0.74084 0.54853 0.80925 0.81137 0.97518 0.23928 0.24460 0.16860 0.50027 0.21419 0.50907 0.23260 0.50975 0.23331 0.51114 0.25140 0.50996 0.25612 0.51881 0.21689 0.50480 0.25015 0.50849 0.27421 0.51422 0.23337 0.51821 0.25315 0.51850 0.24786 0.49370 0.17662 0.49324 0.17613 0.51859 0.18954</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5027 1.7899 3.8993</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5460</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.8358 -119.0409 -112.6833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9255 -5.4471 -4.9425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0175 -7.1876 -0.8299 0.9255 -5.4471 -4.9425</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.2875 95.2897 41.1315 -37.8873 14.9544 64.1148 -33.9911 35.4374 21.6856 38.0275</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5341.1449 -2123.6306 -850.0048 568.7851 -149.5528 596.4793 -239.3163 -148.7866 -175.3279 -1222.5572 -1134.9525 -532.5444 -191.8209 -63.4636 238.8236</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.047433"
                                 y3="-3.503531"
                                 z3="-0.197412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.861769"
                                 y3="-0.804611"
                                 z3="-0.48878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.017476"
                                 y3="-0.484774"
                                 z3="0.024422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.958288"
                                 y3="2.491314"
                                 z3="-1.044504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.301746"
                                 y3="-1.844682"
                                 z3="-1.419007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.492352"
                                 y3="-1.958011"
                                 z3="0.922265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.281243"
                                 y3="0.049275"
                                 z3="-1.153252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.102023"
                                 y3="0.445952"
                                 z3="-0.652302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.050126"
                                 y3="1.223751"
                                 z3="-1.782543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.138209"
                                 y3="-0.716047"
                                 z3="0.064986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.840271"
                                 y3="-1.934904"
                                 z3="0.265113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.775982"
                                 y3="0.497666"
                                 z3="0.431987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.815742"
                                 y3="2.599811"
                                 z3="0.158239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.976227"
                                 y3="-1.482278"
                                 z3="-0.260714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.133284"
                                 y3="-1.95476"
                                 z3="0.812969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.076431"
                                 y3="0.480935"
                                 z3="0.983955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.759675"
                                 y3="-0.738627"
                                 z3="1.177273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.063677"
                                 y3="2.46481"
                                 z3="1.419415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.445706"
                                 y3="2.397958"
                                 z3="2.484554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.203451"
                                 y3="-0.759448"
                                 z3="-1.904962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.600051"
                                 y3="1.100181"
                                 z3="-1.395558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.020722"
                                 y3="0.983958"
                                 z3="0.309272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.106342"
                                 y3="0.923025"
                                 z3="-1.934211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.606614"
                                 y3="1.457836"
                                 z3="-2.766819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.264028"
                                 y3="1.453212"
                                 z3="0.287449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.264119"
                                 y3="3.609634"
                                 z3="0.109352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.629095"
                                 y3="1.848126"
                                 z3="0.122177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.642713"
                                 y3="-2.913003"
                                 z3="0.952266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.552469"
                                 y3="1.427777"
                                 z3="1.260343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.767432"
                                 y3="-0.753434"
                                 z3="1.603641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.194114"
                                 y3="-2.691851"
                                 z3="0.888156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.111428"
                                 y3="-1.641456"
                                 z3="1.811037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.905246"
                                 y3="2.330194"
                                 z3="3.411394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14ClNO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.59639999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14ClNO4/c1-2-7-17-8-10(19-13(15)16)9-18-12-6-4-3-5-11(12)14/h1,3-6,10H,7-9,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,12,13,9,8,7,11,10,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s1s10;s10;s4;s3s5s6;s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s12;s13;s13;s15;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.962240 0.000000 5.068096 2.942061 0.000000 7.259582 4.373176 3.162784 0.000000 5.732172 4.391120 2.362665 4.554776 0.000000 5.859312 4.720143 2.269760 5.100786 2.351749 0.000000 4.961466 2.400655 1.488006 2.536488 2.782109 3.636753 0.000000 4.426054 1.472365 2.411738 2.929541 4.173785 4.601938 1.523722 0.000000 6.453667 3.777195 2.487015 1.469643 3.333765 4.418100 1.538370 2.552285 0.000000 2.801278 1.394202 4.162314 5.319721 5.750580 5.829290 3.709781 2.451693 4.971753 0.000000 1.817446 2.400081 5.075285 6.658279 6.369362 6.366671 4.789113 3.742743 6.171383 1.420758 0.000000 4.115398 2.491575 4.910044 5.344902 6.771377 6.750017 4.378940 2.885899 5.359352 1.419346 2.439134 0.000000 7.812026 5.053000 3.189012 1.481077 4.741036 4.670683 3.252681 3.716105 2.499269 5.961984 7.250210 5.980078 0.000000 5.415407 3.904031 1.412629 4.176117 1.256559 1.375553 2.452600 3.653359 3.239787 5.181761 5.857731 6.122738 4.106669 0.000000 2.787532 3.704079 6.372951 7.766919 7.763601 7.626420 6.099121 4.915435 7.421197 2.464591 1.404430 2.828746 8.334372 7.205635 0.000000 4.624762 3.762396 6.244117 6.676384 8.100630 7.952279 5.784345 4.298194 6.763134 2.456414 2.807330 1.412839 7.257650 7.425859 2.442351 0.000000 4.109831 4.239547 6.879192 7.778165 8.541109 8.345531 6.522640 5.142402 7.680158 2.847767 2.438694 2.453347 8.340896 7.903481 1.415649 1.411214 0.000000 7.425392 4.784198 3.263156 2.466314 5.306710 4.674357 3.614641 3.613593 3.434086 5.441340 6.688692 5.316669 1.474582 4.385782 7.635620 6.467326 7.541802 0.000000 7.363595 4.941821 3.832664 3.567311 6.056621 5.060037 4.333243 4.005703 4.466789 5.328770 6.486078 5.064266 2.707303 4.993518 7.270865 6.034962 7.074878 1.233239 0.000000 4.584099 2.504545 2.112014 3.446393 2.411790 3.829991 1.106866 2.174030 2.159843 3.879339 4.737363 4.783048 4.259214 2.523642 6.107098 6.145041 6.712636 4.710341 5.412555 0.000000 4.972387 2.125788 3.373407 2.933187 4.888434 5.610045 2.168498 1.108368 2.681131 2.792456 4.121670 2.904759 4.041141 4.554858 5.166623 4.258024 5.225242 4.108738 4.574343 2.640139 0.000000 4.949934 2.131484 2.528352 2.832192 4.693287 4.623054 2.169729 1.104846 2.953235 2.726435 4.058517 2.800535 3.267923 3.922870 5.079659 4.142101 5.116484 2.787483 2.980211 3.072604 1.804321 0.000000 7.012294 4.562883 2.646463 2.137553 2.822024 4.075392 2.168945 3.487764 1.108617 5.847107 6.954638 6.354648 2.697111 2.933088 8.260800 7.765523 8.620710 3.835500 4.945566 2.540190 3.749517 3.849085 0.000000 6.676007 4.049820 3.425429 2.039147 3.949265 5.369670 2.166451 2.900782 1.104671 5.173837 6.362239 5.510121 3.364827 4.098862 7.576748 6.878927 7.804483 4.329834 5.337288 2.412817 2.622526 3.512139 1.796787 0.000000 4.985108 2.768867 4.707042 4.547495 6.690735 6.721261 4.076225 2.563586 4.790558 2.184264 3.436843 1.093644 5.209170 6.031406 3.922316 2.171462 3.438634 4.586252 4.413835 4.661110 2.392899 2.291964 5.835901 4.930563 0.000000 8.882782 6.071760 4.280830 2.070560 5.664526 5.631304 4.266395 4.681871 3.278031 6.920885 8.248015 6.802298 1.105972 5.113453 9.283271 8.027289 9.188531 2.113752 3.227440 5.233803 4.847053 4.210027 3.379188 3.955998 5.936521 0.000000 7.808031 5.251489 2.837128 2.136921 4.014876 3.891724 3.221024 4.060437 2.551655 6.311898 7.495629 6.553224 1.108095 3.415323 8.671428 7.873183 8.841719 2.124538 3.263485 4.097864 4.555065 3.755390 2.314695 3.548106 5.908652 1.798967 0.000000 2.899303 4.562616 7.149497 8.761675 8.359347 8.190983 6.949932 5.871548 8.329826 3.447669 2.162788 3.922759 9.308606 7.846435 1.094144 3.441002 2.189114 8.608993 8.223324 6.854136 6.161254 6.079683 9.115630 8.484687 5.016369 10.284614 9.580199 0.000000 5.719970 4.654487 6.953383 6.988089 8.920572 8.734816 6.462036 4.942536 7.272897 3.442893 3.902529 2.169606 7.541806 8.213605 3.437647 1.095223 2.177876 6.698816 6.198229 6.923418 4.773127 4.651693 8.313684 7.358889 2.486791 8.196605 8.271041 4.352635 0.000000 4.964395 5.333514 7.948013 8.787936 9.621706 9.362633 7.611086 6.214875 8.745840 3.942095 3.428674 3.447724 9.327611 8.969872 2.176876 2.183384 1.094341 8.468607 7.920647 7.804072 6.255631 6.141547 9.699009 8.852525 4.344593 10.140916 9.861926 2.520520 2.520252 0.000000 6.387034 5.569523 3.217916 5.966514 2.614769 1.015950 4.490650 5.538557 5.202043 6.684290 7.102375 7.678760 5.516736 2.065483 8.360294 8.858762 9.168916 5.604655 6.000699 4.525456 6.525249 5.622413 4.713420 6.105235 7.697402 6.417176 4.638681 8.839827 9.675360 10.173583 0.000000 5.840809 4.666451 2.393040 5.153992 3.242022 1.017461 3.872358 4.555390 4.716947 5.609258 6.156194 6.413986 4.561526 2.082251 7.319847 7.540154 7.948020 4.255886 4.420986 4.269305 5.619066 4.354131 4.539104 5.729471 6.387004 5.522046 3.911190 7.904494 8.273982 8.925568 1.768403 0.000000 7.468209 5.306665 4.542321 4.581472 6.819499 5.592637 5.116636 4.591142 5.432490 5.453499 6.489919 5.078038 3.782289 5.684037 7.106295 5.842031 6.819112 2.308260 1.075044 6.156172 5.185136 3.506127 5.949827 6.278793 4.535683 4.254965 4.297755 8.019867 5.935320 7.569767 6.511860 4.816885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4511695 0.2013153 0.1611784</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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9355 LenP2D= 29652.</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= 226 RedAO= T EigKep= 7.52D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 218 219 220 220 220 MxSgAt= 33 MxSgA2= 33.</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">-1317.86427873282</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.86290842736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001370305457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.10931359597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246405168607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.09903508023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010278515741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.20363214235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104597062125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21075143174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007119289383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21141569747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000664265734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21151238709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096689621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21152479947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012412377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144298903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081810434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144234705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000641987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144346410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001117053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144369926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144371286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144371463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144371478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144371478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.21144371480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1318.21144371</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">1.313990502171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.169742293374e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.002593700628e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   402653184 MDV=    73478903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478903 LenY=    73427386</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.91211989e-01 7.04185990e-01 1.53410307e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015004489 -0.035781903 -0.028671856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004764653 -0.000903650 -0.001701436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000125806 0.002907510 0.015746097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006719144 0.009938781 -0.009891192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016283257 -0.025344894 -0.057773172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002263036 -0.006809632 -0.002711154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004256212 -0.004339267 0.000922399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008184474 -0.004336627 -0.010298380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007663022 -0.005284267 -0.016731371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001587765 -0.007770139 -0.004945082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014385023 0.025320763 0.021455991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792435 0.003356534 0.001807840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002997768 0.017414509 -0.011208874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000344951 0.016820082 0.052822917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006825004 -0.004783240 -0.000931167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004051923 0.008862354 0.007324225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009860621 0.000137760 0.003246180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017382462 0.009941995 -0.029993336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005929198 -0.001647044 0.019815402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000859406 0.010875529 0.003407736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878268 -0.000096617 0.002164310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003063269 0.002245162 -0.003049378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135386 -0.002172280 -0.000949578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003054776 -0.007834813 0.003226324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004107374 0.003554231 0.000982303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006668448 -0.003549948 0.007605393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001013299 0.001143976 0.001658827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001019386 -0.002079804 -0.001053957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213963 0.002484905 0.002007280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004497549 -0.000042887 0.001415754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006841436 -0.002384061 -0.004299963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005040938 0.006026854 0.005580828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010362224 -0.005869870 0.033020093</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057773172</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012939629</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">-1318.23660715965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23662938931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022229661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23662904288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000346437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23662951250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000469625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23662952763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23662953424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23662953488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23662953494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23662953491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1318.23662953</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">1.312852951026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.130525496540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.983701184994e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   402653184 MDV=    73478903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478903 LenY=    73427386</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=  25651 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="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-100.695808 -18.802727 -18.799883 -18.780147 -18.750235 -14.032218 -10.053881 -9.979978 -9.978403 -9.972138 -9.962810 -9.962096 -9.960621 -9.925035 -9.918869 -9.916266 -9.916243 -9.915712 -9.911548 -9.174677 -7.000695 -6.986757 -6.986061 -1.011434 -0.980127 -0.947015 -0.928949 -0.844337 -0.803704 -0.756573 -0.737846 -0.712827 -0.683146 -0.670365 -0.650288 -0.622753 -0.591270 -0.559590 -0.542751 -0.527343 -0.512283 -0.495414 -0.491729 -0.476243 -0.455585 -0.446512 -0.438393 -0.435084 -0.428430 -0.415894 -0.405300 -0.404084 -0.395630 -0.384332 -0.377740 -0.371275 -0.361392 -0.353834 -0.338289 -0.327549 -0.308766 -0.293162 -0.288084 -0.286981 -0.284745 -0.261638 -0.258166 -0.255550 -0.247350 -0.242295 -0.233630 -0.224915 -0.221180 -0.198388 -0.046114 -0.035136 -0.030063 -0.012393 -0.011946 0.001532 0.034063 0.053964 0.062520 0.075605 0.085333 0.092925 0.095490 0.099092 0.102631 0.109159 0.117734 0.123424 0.128578 0.138601 0.143508 0.148474 0.153056 0.158523 0.162035 0.171126 0.188792 0.200079 0.203130 0.209144 0.219166 0.225524 0.236576 0.240463 0.244603 0.250500 0.261932 0.267362 0.270981 0.283605 0.291915 0.299377 0.310259 0.316023 0.329800 0.333459 0.345462 0.351117 0.354215 0.358079 0.360558 0.365191 0.369894 0.375235 0.385434 0.395916 0.396737 0.404154 0.406825 0.413488 0.420464 0.423442 0.442989 0.451989 0.452195 0.466815 0.471477 0.483390 0.499555 0.508864 0.521341 0.528161 0.542228 0.546224 0.552450 0.585490 0.598041 0.605106 0.619150 0.626752 0.684581 0.692951 0.695650 0.714184 0.734710 0.736054 0.770733 0.784181 0.796001 0.817146 0.826700 0.837276 0.861336 0.874389 0.888439 0.892828 0.907577 0.917598 0.920936 0.932127 0.944554 0.959061 0.967901 0.988602 1.002852 1.016072 1.026599 1.054602 1.063173 1.068054 1.110544 1.127478 1.148490 1.159009 1.169406 1.179688 1.199266 1.235276 1.271212 1.287325 1.305546 1.361549 1.383266 1.392766 1.469811 1.664674 1.671372 1.760304 1.802275 5.885293 5.919578 5.919873 8.836409 22.259220 22.319663 22.354784 22.469083 22.519126 22.557696 22.565757 22.610983 22.624818 22.637050 22.661646 22.744177 22.766133 31.437830 41.498622 41.520258 41.530469 41.560089 217.739273</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">137.016910 29.115968 29.115679 29.118241 29.117737 22.046041 15.960233 15.959315 15.956277 15.957813 15.957075 15.955480 15.957955 15.952926 15.955099 15.956135 15.955071 15.955709 15.956107 21.398322 20.478952 20.497652 20.498213 2.405031 2.524967 2.475677 2.776834 2.074942 1.929581 2.254987 1.670898 1.759605 1.740508 1.989494 1.799650 1.688588 1.790704 1.568748 1.686870 1.683250 1.452267 1.412198 1.377371 1.496705 1.422583 1.361913 1.251184 1.415384 1.467853 1.566237 1.406159 1.469808 1.893230 1.665724 1.601077 1.770965 1.500259 1.171519 1.616900 1.547114 2.110728 2.086158 1.803159 1.952557 1.575731 2.143539 2.224540 1.736224 1.238481 1.994667 2.408391 1.516183 2.295641 1.814785 1.470734 1.627137 1.605145 2.467381 2.491673 1.412917 1.956379 2.233921 1.689316 1.678628 1.747620 1.405998 1.781824 1.399929 1.465538 1.564295 1.545234 1.478811 1.185736 1.514775 1.349478 1.425853 1.723562 1.391735 1.664625 2.017258 1.550643 1.518273 1.408324 1.440425 1.422031 1.534154 1.374719 1.648998 1.319134 1.399103 1.486735 1.583108 1.755403 1.501811 1.626827 1.726579 1.790186 1.744958 1.971422 1.668689 1.689344 1.556966 1.802579 1.553216 2.040643 1.760128 1.893471 1.607813 1.971740 1.672766 1.570089 1.679396 1.802590 1.812261 2.169800 2.228724 2.072452 2.101133 1.779021 2.032394 1.916360 2.211911 2.824501 1.896067 2.397430 2.251479 2.475749 1.834635 1.706072 2.258741 2.227533 2.915746 2.284771 2.211799 2.820468 2.808630 2.718515 2.618461 2.673448 2.799110 2.607274 2.736283 2.746800 2.820818 3.195157 3.034657 2.852225 2.914478 2.872201 2.870970 2.947284 3.032778 2.962072 3.062572 2.896122 2.906818 3.022677 2.979297 2.969160 2.861916 3.117255 2.881426 2.750810 2.939225 2.799325 2.845448 2.819054 2.995767 2.971210 2.679269 2.834416 2.902246 3.292517 2.943110 3.199019 2.983127 3.043479 3.400041 3.046877 5.025943 5.109521 5.282917 5.408380 16.518493 16.582331 16.514290 34.866628 57.408151 57.376464 57.395082 57.410764 57.405768 57.385688 57.403384 57.393935 57.381454 57.391671 57.396819 57.439410 57.382424 80.074329 105.848937 105.846362 105.845141 105.841797 561.945043</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.312852951026D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5027.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T05:37:48.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.017899 -0.266885 -0.303258 -0.242963 -0.248884 -0.608629 -0.035529 -0.348637 -0.369560 0.506317 -0.384934 -0.338871 -0.400795 0.269110 -0.206978 -0.235252 -0.243734 0.302081 -0.526205 0.285538 0.258334 0.256935 0.237460 0.233920 0.264302 0.245040 0.217308 0.252411 0.228639 0.233637 0.329684 0.330633 0.291866</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.03222 -10.05388 -9.97998 -9.97840 -9.97214 -9.96281 -9.96210 -9.96062 -9.92503 -9.91887 -9.91627 -9.91624 -9.91571 -9.91155 -9.17468 -7.00069 -6.98676 -6.98606 -1.01143 -0.98013 -0.94702 -0.92895 -0.84434 -0.80370 -0.75657 -0.73785 -0.71283 -0.68315 -0.67037 -0.65029 -0.62275 -0.59127 -0.55959 -0.54275 -0.52734 -0.51228 -0.49541 -0.49173 -0.47624 -0.45558 -0.44651 -0.43839 -0.43508 -0.42843 -0.41589 -0.40530 -0.40408 -0.39563 -0.38433 -0.37774 -0.37128 -0.36139 -0.35383 -0.33829 -0.32755 -0.30877 -0.29316 -0.28808 -0.28698 -0.28475 -0.26164 -0.25817 -0.25555 -0.24735 -0.24230 -0.23363 -0.22492 -0.22118 -0.19839</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.04611 -0.03514 -0.03006 -0.01239 -0.01195 0.00153 0.03406 0.05396 0.06252 0.07560 0.08533 0.09292 0.09549 0.09909 0.10263 0.10916 0.11773 0.12342 0.12858 0.13860 0.14351 0.14847 0.15306 0.15852 0.16203 0.17113 0.18879 0.20008 0.20313 0.20914 0.21917 0.22552 0.23658 0.24046 0.24460 0.25050 0.26193 0.26736 0.27098 0.28361 0.29191 0.29938 0.31026 0.31602 0.32980 0.33346 0.34546 0.35112 0.35422 0.35808 0.36056 0.36519 0.36989 0.37523 0.38543 0.39592 0.39674 0.40415 0.40682 0.41349 0.42046 0.42344 0.44299 0.45199 0.45219 0.46681 0.47148 0.48339 0.49956 0.50886 0.52134 0.52816 0.54223 0.54622 0.55245 0.58549 0.59804 0.60511 0.61915 0.62675 0.68458 0.69295 0.69565 0.71418 0.73471 0.73605 0.77073 0.78418 0.79600 0.81715 0.82670 0.83728 0.86134 0.87439 0.88844 0.89283 0.90758 0.91760 0.92094 0.93213 0.94455 0.95906 0.96790 0.98860 1.00285 1.01607 1.02660 1.05460 1.06317 1.06805 1.11054 1.12748 1.14849 1.15901 1.16941 1.17969 1.19927 1.23528 1.27121 1.28733 1.30555 1.36155 1.38327 1.39277 1.46981 1.66467 1.67137 1.76030 1.80228 5.88529 5.91958 5.91987 8.83641 22.25922 22.31966 22.35478 22.46908 22.51913 22.55770 22.56576 22.61098 22.62482 22.63705 22.66165 22.74418 22.76613 31.43783 41.49862 41.52026 41.53047 41.56009 217.73927</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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>
                        </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="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">0.74383 1.22402 0.97467 1.01014 1.09003 0.92435 1.79966 1.78651 1.80127 0.22752 0.22862 0.22788 0.88427 0.71646 0.89964 0.89537 0.65111 0.95115 1.13233 0.85934 0.94584 0.90548 1.03974 1.12513 1.26732 0.23770 0.30767 0.42811 1.13238 0.85933 0.94638 0.90632 1.13065 1.14612 1.14548 0.32238 0.35044 0.36885 1.13241 0.85936 0.94819 0.90213 1.23667 1.10066 1.06460 0.42010 0.32242 0.26963 1.13252 0.85920 0.97352 0.85102 1.15525 1.16455 1.06408 0.41614 0.40956 0.25739 1.15906 0.83138 0.82324 0.71176 1.09600 1.09836 0.96350 0.37172 0.37936 0.18114 1.17444 0.81394 0.74545 0.57603 0.83905 0.92055 0.79372 0.01931 0.07672 0.06101 1.17437 0.81406 0.74442 0.65727 0.84746 0.77343 0.98018 0.07392 0.05400 0.19941 1.17441 0.81409 0.74458 0.62584 0.95700 0.75948 0.87220 0.22857 0.06071 0.14944 1.17441 0.81400 0.77554 0.24491 0.78155 0.94607 0.81729 0.00064 -0.21232 0.15800 1.17443 0.81393 0.73792 0.72980 0.90522 0.78645 0.86041 0.09737 -0.01030 0.22991 1.17432 0.81417 0.74908 0.51864 0.90462 0.91375 0.81871 0.05542 0.14618 0.23662 1.17437 0.81422 0.74554 0.65518 0.85836 0.99028 0.76466 0.12631 0.18623 0.05104 1.17456 0.81437 0.80364 0.13341 0.79250 0.78923 0.87305 0.13530 0.13568 0.05125 1.17440 0.81410 0.75563 0.51246 0.87938 0.94549 0.78750 0.02823 0.12063 0.19124 1.17441 0.81413 0.75382 0.53503 0.88791 0.93521 0.78167 0.05679 0.08389 0.21430 1.17439 0.81420 0.75300 0.52661 0.91326 0.89923 0.80054 0.16560 -0.03777 0.23470 1.17460 0.81404 0.76718 0.26222 0.83453 0.78463 0.90764 0.10183 0.15917 -0.05286 1.17454 0.81415 0.74113 0.56524 0.81712 0.81107 0.92209 0.22045 0.25461 0.16797 0.50427 0.22592 0.51136 0.26750 0.50874 0.23256 0.51084 0.25420 0.51257 0.25149 0.51574 0.22366 0.50892 0.24786 0.50796 0.26756 0.51158 0.23436 0.51542 0.25564 0.51491 0.25202 0.48768 0.17044 0.48598 0.17082 0.49810 0.22113</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.036488 -0.248647 -0.308327 -0.256187 -0.283251 -0.615529 -0.020219 -0.318516 -0.386337 0.499904 -0.325148 -0.331508 -0.366187 0.297007 -0.209048 -0.237171 -0.243768 0.247024 -0.488375 0.269806 0.221145 0.258695 0.234962 0.235931 0.260597 0.243224 0.224481 0.254064 0.228942 0.233072 0.341883 0.343195 0.280773</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">-3.09357982e-01 8.38486703e-01 1.20899426e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7863 2.1312 3.0730</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8214</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.0726 -122.7202 -113.0210</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1545 -4.7590 -7.1657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1987 -10.4490 -0.7497 3.1545 -4.7590 -7.1657</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.0047 99.5548 -12.9004 -24.8853 30.5087 56.0848 -14.6752 46.3764 20.0962 27.1578</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4832.2416 -2736.7958 -818.4318 586.1783 -259.4185 683.0422 -111.6664 -336.3950 -76.4182 -1172.9735 -1078.5734 -618.6481 -172.9789 -144.1806 227.3646</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">-1318.2366295</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.914E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.238E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.3259611,-7.7685498,-0.5574114,2.3453049,-3.5382318,-5.3275337</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14Cl1N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.309358 0.8384867 1.2089943</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="2.04743337"
                        y3="-3.50353066"
                        z3="-0.19741234">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008131 0.000027828 0.000000866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000040433 -0.000008981 -0.000017686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010396 -0.000034376 0.000049847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008056 0.000043698 -0.000007928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004478 -0.000005561 0.000038141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027136 -0.000005893 0.000003758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042376 0.000029910 -0.000029751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007074 0.000030056 0.000005867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001701 -0.000028649 0.000007322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032171 0.000003689 0.000008172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010007 -0.000060547 -0.000009876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000779 -0.000005618 -0.000008916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000022279 0.000018783 -0.000035688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000032668 0.000017670 -0.000076335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002513 0.000048883 -0.000001745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005161 0.000020797 0.000003964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008441 -0.000017509 -0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000045211 -0.000005515 -0.000059043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004697 0.000000142 0.000022410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005209 0.000013005 -0.000010410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007589 -0.000017694 0.000002949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005841 -0.000001169 0.000000723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000147 0.000002846 -0.000005837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004461 -0.000016644 0.000023537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003581 0.000006839 -0.000000493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005691 -0.000021854 0.000007448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000023979 -0.000010760 0.000014360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006858 -0.000007949 -0.000003012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003011 0.000008261 0.000001419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006312 0.000006891 -0.000001005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003432 -0.000012203 0.000004557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013693 -0.000010546 0.000009039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000036907 -0.000007830 0.000063473</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86176906"
                        y3="-0.80461058"
                        z3="-0.4887796"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.01747597"
                        y3="-0.48477359"
                        z3="0.02442173"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.95828844"
                        y3="2.49131363"
                        z3="-1.04450418"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.3017464"
                        y3="-1.84468156"
                        z3="-1.4190065"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.49235237"
                        y3="-1.95801087"
                        z3="0.92226477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.28124322"
                        y3="0.04927469"
                        z3="-1.15325203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.10202285"
                        y3="0.44595169"
                        z3="-0.65230171"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.05012565"
                        y3="1.22375069"
                        z3="-1.78254279"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.13820947"
                        y3="-0.71604728"
                        z3="0.064986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8402709"
                        y3="-1.93490439"
                        z3="0.26511271"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.77598192"
                        y3="0.49766553"
                        z3="0.43198683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.81574212"
                        y3="2.59981122"
                        z3="0.15823895"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.97622708"
                        y3="-1.48227783"
                        z3="-0.26071381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.13328371"
                        y3="-1.95475987"
                        z3="0.81296854"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07643064"
                        y3="0.4809347"
                        z3="0.98395457"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.75967526"
                        y3="-0.73862704"
                        z3="1.1772731"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.06367701"
                        y3="2.46481006"
                        z3="1.41941493"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.44570589"
                        y3="2.3979578"
                        z3="2.48455425"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.20345063"
                        y3="-0.75944842"
                        z3="-1.90496179"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.60005082"
                        y3="1.10018139"
                        z3="-1.39555827"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.02072195"
                        y3="0.98395797"
                        z3="0.30927185"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.10634196"
                        y3="0.92302483"
                        z3="-1.93421084"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.60661424"
                        y3="1.45783576"
                        z3="-2.76681917"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.26402796"
                        y3="1.45321236"
                        z3="0.28744931"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26411923"
                        y3="3.6096342"
                        z3="0.10935211"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.62909533"
                        y3="1.84812592"
                        z3="0.12217663"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.64271273"
                        y3="-2.91300325"
                        z3="0.95226632"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.55246914"
                        y3="1.42777731"
                        z3="1.26034268"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.76743234"
                        y3="-0.75343405"
                        z3="1.6036409"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.19411444"
                        y3="-2.69185103"
                        z3="0.88815582"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.11142836"
                        y3="-1.64145557"
                        z3="1.8110372"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.90524577"
                        y3="2.33019422"
                        z3="3.41139384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.59639999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14ClNO4/c1-2-7-17-8-10(19-13(15)16)9-18-12-6-4-3-5-11(12)14/h1,3-6,10H,7-9,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,12,13,9,8,7,11,10,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s1s10;s10;s4;s3s5s6;s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s12;s13;s13;s15;s16;s17;s6;s6;s19;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213377</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14ClNO4)]</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="2.04743"
                        y3="-3.50353"
                        z3="-0.19741"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86177"
                        y3="-0.80461"
                        z3="-0.48878"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.01748"
                        y3="-0.48477"
                        z3="0.02442"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.95829"
                        y3="2.49131"
                        z3="-1.0445"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.30175"
                        y3="-1.84468"
                        z3="-1.41901"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.49235"
                        y3="-1.95801"
                        z3="0.92227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.28124"
                        y3="0.04928"
                        z3="-1.15325"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.10202"
                        y3="0.44595"
                        z3="-0.6523"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.05013"
                        y3="1.22375"
                        z3="-1.78254"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.13821"
                        y3="-0.71605"
                        z3="0.06499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.84027"
                        y3="-1.9349"
                        z3="0.26511"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.77598"
                        y3="0.49767"
                        z3="0.43199"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.81574"
                        y3="2.59981"
                        z3="0.15824"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.97623"
                        y3="-1.48228"
                        z3="-0.26071"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.13328"
                        y3="-1.95476"
                        z3="0.81297"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07643"
                        y3="0.48094"
                        z3="0.98396"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.75968"
                        y3="-0.73863"
                        z3="1.17727"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.06368"
                        y3="2.46481"
                        z3="1.41942"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.44571"
                        y3="2.39796"
                        z3="2.48455"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.20345"
                        y3="-0.75945"
                        z3="-1.90496"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.60005"
                        y3="1.10018"
                        z3="-1.39556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.02072"
                        y3="0.98396"
                        z3="0.30927"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.10634"
                        y3="0.92303"
                        z3="-1.93421"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.60661"
                        y3="1.45784"
                        z3="-2.76682"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.26403"
                        y3="1.45321"
                        z3="0.28745"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26412"
                        y3="3.60963"
                        z3="0.10935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6291"
                        y3="1.84813"
                        z3="0.12218"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.64271"
                        y3="-2.9130"
                        z3="0.95227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.55247"
                        y3="1.42778"
                        z3="1.26034"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.76743"
                        y3="-0.75343"
                        z3="1.60364"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.19411"
                        y3="-2.69185"
                        z3="0.88816"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.11143"
                        y3="-1.64146"
                        z3="1.81104"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.90525"
                        y3="2.33019"
                        z3="3.41139"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C13H14ClNO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.59639999999985</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/C13H14ClNO4/c1-2-7-17-8-10(19-13(15)16)9-18-12-6-4-3-5-11(12)14/h1,3-6,10H,7-9,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,12,13,9,8,7,11,10,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s1s10;s10;s4;s3s5s6;s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s12;s13;s13;s15;s16;s17;s6;s6;s19;/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-8615.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=000213377-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">000213377</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000153 0.000042 0.089265 0.030052</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.209414e-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">1515.7346659560</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="2.047433"
                                 y3="-3.503531"
                                 z3="-0.197412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.861769"
                                 y3="-0.804611"
                                 z3="-0.48878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.017476"
                                 y3="-0.484774"
                                 z3="0.024422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.958288"
                                 y3="2.491314"
                                 z3="-1.044504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.301746"
                                 y3="-1.844682"
                                 z3="-1.419007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.492352"
                                 y3="-1.958011"
                                 z3="0.922265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.281243"
                                 y3="0.049275"
                                 z3="-1.153252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.102023"
                                 y3="0.445952"
                                 z3="-0.652302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.050126"
                                 y3="1.223751"
                                 z3="-1.782543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.138209"
                                 y3="-0.716047"
                                 z3="0.064986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.840271"
                                 y3="-1.934904"
                                 z3="0.265113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.775982"
                                 y3="0.497666"
                                 z3="0.431987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.815742"
                                 y3="2.599811"
                                 z3="0.158239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.976227"
                                 y3="-1.482278"
                                 z3="-0.260714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.133284"
                                 y3="-1.95476"
                                 z3="0.812969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.076431"
                                 y3="0.480935"
                                 z3="0.983955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.759675"
                                 y3="-0.738627"
                                 z3="1.177273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.063677"
                                 y3="2.46481"
                                 z3="1.419415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.445706"
                                 y3="2.397958"
                                 z3="2.484554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.203451"
                                 y3="-0.759448"
                                 z3="-1.904962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.600051"
                                 y3="1.100181"
                                 z3="-1.395558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.020722"
                                 y3="0.983958"
                                 z3="0.309272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.106342"
                                 y3="0.923025"
                                 z3="-1.934211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.606614"
                                 y3="1.457836"
                                 z3="-2.766819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.264028"
                                 y3="1.453212"
                                 z3="0.287449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.264119"
                                 y3="3.609634"
                                 z3="0.109352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.629095"
                                 y3="1.848126"
                                 z3="0.122177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.642713"
                                 y3="-2.913003"
                                 z3="0.952266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.552469"
                                 y3="1.427777"
                                 z3="1.260343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.767432"
                                 y3="-0.753434"
                                 z3="1.603641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.194114"
                                 y3="-2.691851"
                                 z3="0.888156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.111428"
                                 y3="-1.641456"
                                 z3="1.811037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.905246"
                                 y3="2.330194"
                                 z3="3.411394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14ClNO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.59639999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14ClNO4/c1-2-7-17-8-10(19-13(15)16)9-18-12-6-4-3-5-11(12)14/h1,3-6,10H,7-9,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,12,13,9,8,7,11,10,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s1s10;s10;s4;s3s5s6;s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s12;s13;s13;s15;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.962240 0.000000 5.068095 2.942061 0.000000 7.259582 4.373176 3.162785 0.000000 5.732172 4.391119 2.362665 4.554777 0.000000 5.859311 4.720143 2.269760 5.100787 2.351750 0.000000 4.961466 2.400655 1.488007 2.536488 2.782109 3.636753 0.000000 4.426055 1.472366 2.411738 2.929541 4.173785 4.601938 1.523722 0.000000 6.453668 3.777196 2.487016 1.469643 3.333765 4.418100 1.538370 2.552286 0.000000 2.801278 1.394202 4.162313 5.319720 5.750579 5.829290 3.709781 2.451693 4.971753 0.000000 1.817447 2.400081 5.075285 6.658278 6.369362 6.366671 4.789113 3.742743 6.171384 1.420758 0.000000 4.115398 2.491576 4.910045 5.344901 6.771377 6.750017 4.378940 2.885899 5.359353 1.419346 2.439134 0.000000 7.812025 5.053000 3.189012 1.481077 4.741036 4.670683 3.252680 3.716105 2.499269 5.961983 7.250210 5.980078 0.000000 5.415407 3.904031 1.412629 4.176118 1.256560 1.375553 2.452601 3.653359 3.239787 5.181761 5.857731 6.122738 4.106669 0.000000 2.787532 3.704079 6.372952 7.766919 7.763601 7.626420 6.099122 4.915435 7.421198 2.464592 1.404430 2.828747 8.334372 7.205635 0.000000 4.624763 3.762397 6.244117 6.676384 8.100631 7.952279 5.784346 4.298195 6.763134 2.456415 2.807330 1.412840 7.257651 7.425860 2.442351 0.000000 4.109831 4.239547 6.879192 7.778164 8.541109 8.345530 6.522640 5.142402 7.680158 2.847767 2.438694 2.453347 8.340896 7.903480 1.415649 1.411214 0.000000 7.425392 4.784199 3.263156 2.466314 5.306710 4.674357 3.614641 3.613593 3.434086 5.441339 6.688692 5.316669 1.474582 4.385782 7.635621 6.467326 7.541802 0.000000 7.363595 4.941822 3.832664 3.567311 6.056622 5.060037 4.333243 4.005703 4.466789 5.328769 6.486078 5.064266 2.707302 4.993518 7.270865 6.034962 7.074878 1.233239 0.000000 4.584099 2.504545 2.112014 3.446392 2.411789 3.829991 1.106866 2.174030 2.159843 3.879339 4.737363 4.783049 4.259214 2.523642 6.107099 6.145042 6.712636 4.710341 5.412555 0.000000 4.972387 2.125788 3.373407 2.933187 4.888434 5.610045 2.168498 1.108367 2.681131 2.792455 4.121669 2.904758 4.041141 4.554858 5.166623 4.258024 5.225241 4.108739 4.574343 2.640139 0.000000 4.949934 2.131484 2.528352 2.832192 4.693287 4.623054 2.169728 1.104846 2.953236 2.726434 4.058517 2.800535 3.267923 3.922870 5.079659 4.142101 5.116483 2.787483 2.980211 3.072604 1.804321 0.000000 7.012294 4.562883 2.646464 2.137554 2.822024 4.075393 2.168945 3.487764 1.108617 5.847107 6.954638 6.354649 2.697111 2.933088 8.260801 7.765524 8.620710 3.835500 4.945566 2.540190 3.749517 3.849085 0.000000 6.676007 4.049820 3.425430 2.039147 3.949265 5.369670 2.166451 2.900781 1.104671 5.173837 6.362239 5.510121 3.364827 4.098862 7.576749 6.878927 7.804482 4.329834 5.337288 2.412817 2.622526 3.512139 1.796787 0.000000 4.985108 2.768867 4.707043 4.547495 6.690735 6.721261 4.076224 2.563585 4.790558 2.184263 3.436842 1.093644 5.209170 6.031406 3.922316 2.171462 3.438633 4.586252 4.413835 4.661109 2.392898 2.291964 5.835901 4.930562 0.000000 8.882781 6.071760 4.280830 2.070560 5.664526 5.631304 4.266395 4.681871 3.278030 6.920884 8.248014 6.802298 1.105972 5.113453 9.283271 8.027289 9.188531 2.113752 3.227440 5.233803 4.847053 4.210026 3.379188 3.955998 5.936521 0.000000 7.808030 5.251489 2.837128 2.136921 4.014877 3.891724 3.221024 4.060437 2.551655 6.311897 7.495628 6.553223 1.108095 3.415323 8.671428 7.873183 8.841718 2.124537 3.263484 4.097863 4.555065 3.755390 2.314695 3.548106 5.908652 1.798967 0.000000 2.899304 4.562616 7.149497 8.761675 8.359347 8.190982 6.949932 5.871549 8.329826 3.447669 2.162788 3.922759 9.308606 7.846435 1.094144 3.441002 2.189114 8.608993 8.223324 6.854136 6.161253 6.079683 9.115630 8.484687 5.016369 10.284614 9.580199 0.000000 5.719970 4.654488 6.953383 6.988089 8.920572 8.734816 6.462036 4.942536 7.272898 3.442893 3.902528 2.169605 7.541806 8.213604 3.437647 1.095222 2.177875 6.698816 6.198229 6.923419 4.773127 4.651692 8.313684 7.358889 2.486791 8.196605 8.271040 4.352634 0.000000 4.964395 5.333514 7.948013 8.787936 9.621705 9.362632 7.611085 6.214874 8.745840 3.942095 3.428673 3.447724 9.327610 8.969872 2.176875 2.183383 1.094341 8.468607 7.920646 7.804072 6.255630 6.141547 9.699009 8.852525 4.344593 10.140916 9.861925 2.520520 2.520252 0.000000 6.387033 5.569522 3.217915 5.966514 2.614769 1.015950 4.490650 5.538557 5.202044 6.684289 7.102375 7.678759 5.516736 2.065482 8.360294 8.858762 9.168915 5.604654 6.000699 4.525456 6.525249 5.622412 4.713420 6.105236 7.697402 6.417175 4.638681 8.839826 9.675359 10.173582 0.000000 5.840808 4.666451 2.393039 5.153992 3.242022 1.017460 3.872358 4.555390 4.716947 5.609257 6.156193 6.413986 4.561526 2.082251 7.319846 7.540154 7.948020 4.255887 4.420986 4.269305 5.619066 4.354131 4.539105 5.729471 6.387004 5.522046 3.911190 7.904494 8.273982 8.925567 1.768403 0.000000 7.468209 5.306666 4.542321 4.581472 6.819500 5.592636 5.116635 4.591142 5.432490 5.453499 6.489919 5.078037 3.782288 5.684037 7.106295 5.842031 6.819112 2.308260 1.075045 6.156172 5.185136 3.506127 5.949827 6.278793 4.535684 4.254965 4.297754 8.019867 5.935321 7.569766 6.511860 4.816885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14ClNO4</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="-2.955624"
                                 y3="2.304402"
                                 z3="0.012875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.87678"
                                 y3="0.276605"
                                 z3="-0.571342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.865461"
                                 y3="0.782103"
                                 z3="0.366907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.959696"
                                 y3="-1.713662"
                                 z3="-1.238401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.729085"
                                 y3="2.782413"
                                 z3="-0.546932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.633238"
                                 y3="2.392357"
                                 z3="1.770264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.484451"
                                 y3="0.335935"
                                 z3="-1.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.285218"
                                 y3="-0.588973"
                                 z3="-0.83287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.674783"
                                 y3="-0.346517"
                                 z3="-1.696212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.089745"
                                 y3="-0.34401"
                                 z3="-0.275792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.190568"
                                 y3="0.502247"
                                 z3="0.025194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.295092"
                                 y3="-1.748353"
                                 z3="-0.261687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.676214"
                                 y3="-1.82414"
                                 z3="0.053105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.437309"
                                 y3="2.071318"
                                 z3="0.447127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.456364"
                                 y3="-0.022803"
                                 z3="0.332614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.567128"
                                 y3="-2.279622"
                                 z3="0.047818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.649993"
                                 y3="-1.425087"
                                 z3="0.345643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.802667"
                                 y3="-2.239687"
                                 z3="1.166042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.097441"
                                 y3="-2.628412"
                                 z3="2.10008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.203684"
                                 y3="1.231154"
                                 z3="-1.587833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.124797"
                                 y3="-1.172205"
                                 z3="-1.761624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.453463"
                                 y3="-1.284463"
                                 z3="0.008956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.568198"
                                 y3="0.303011"
                                 z3="-1.601577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.441986"
                                 y3="-0.469755"
                                 z3="-2.76902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.469114"
                                 y3="-2.427011"
                                 z3="-0.492423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.452454"
                                 y3="-2.595591"
                                 z3="-0.106547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.173922"
                                 y3="-0.865962"
                                 z3="0.302213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.280412"
                                 y3="0.660379"
                                 z3="0.559235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.706309"
                                 y3="-3.365952"
                                 z3="0.052992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.636241"
                                 y3="-1.83477"
                                 z3="0.584513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.03308"
                                 y3="3.298023"
                                 z3="1.998407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.300698"
                                 y3="1.769495"
                                 z3="2.502853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.477881"
                                 y3="-2.958737"
                                 z3="2.914176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H14ClNO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.59639999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14ClNO4/c1-2-7-17-8-10(19-13(15)16)9-18-12-6-4-3-5-11(12)14/h1,3-6,10H,7-9,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,12,13,9,8,7,11,10,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s1s10;s10;s4;s3s5s6;s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s12;s13;s13;s15;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4511694 0.2013153 0.1611784</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 54396 LenC2= 9355 LenP2D= 29652.</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= 226 RedAO= T EigKep= 7.52D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 220 220 220 220 MxSgAt= 33 MxSgA2= 33.</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">-1317.90999129929</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1317.85331327735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056678021943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.11831896095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.265005683601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.03259285724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.085726103712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.20727118730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174678330065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23535194978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028080762475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23626629090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000914341125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23645740970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191118794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23652972750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072317804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23653265299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002925487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23660828322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075630234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23660822409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23660850372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23660861271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23660864287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23660864503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23660864513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1318.23660864516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1318.23660865</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">1.312853054513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.130525456044e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.983701126931e+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=335023082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174928 IEndB=      174928 NGot=   402653184 MDV=    73478531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478531 LenY=    73427014</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=  25651 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652624 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=334858043.</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= 25651 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.88D+02 9.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 9.06D+01 1.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.69D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.28D-04 2.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.27D-08 2.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 5.34D-12 2.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.31D-15 4.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 102 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 163.26 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">183.274 16.116 178.203 -20.016 -6.653 128.295</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">296.865 39.513 334.562 -60.872 -26.385 236.030</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">PT2264.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T05:47:23.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-100.69581 -18.80273 -18.79989 -18.78016 -18.75023 -14.03221 -10.05388 -9.97998 -9.97840 -9.97214 -9.96281 -9.96210 -9.96062 -9.92502 -9.91887 -9.91626 -9.91624 -9.91571 -9.91155 -9.17468 -7.00070 -6.98676 -6.98606 -1.01143 -0.98013 -0.94702 -0.92895 -0.84433 -0.80370 -0.75657 -0.73785 -0.71283 -0.68315 -0.67036 -0.65029 -0.62275 -0.59127 -0.55959 -0.54275 -0.52734 -0.51228 -0.49541 -0.49173 -0.47624 -0.45559 -0.44651 -0.43840 -0.43509 -0.42843 -0.41589 -0.40530 -0.40408 -0.39563 -0.38433 -0.37774 -0.37128 -0.36139 -0.35383 -0.33829 -0.32755 -0.30877 -0.29316 -0.28809 -0.28698 -0.28474 -0.26164 -0.25817 -0.25555 -0.24734 -0.24229 -0.23363 -0.22491 -0.22119 -0.19839</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.04611 -0.03514 -0.03007 -0.01239 -0.01194 0.00153 0.03406 0.05397 0.06252 0.07560 0.08533 0.09292 0.09549 0.09909 0.10263 0.10916 0.11773 0.12341 0.12857 0.13860 0.14352 0.14845 0.15306 0.15852 0.16203 0.17113 0.18878 0.20008 0.20313 0.20914 0.21916 0.22555 0.23657 0.24046 0.24460 0.25051 0.26196 0.26737 0.27099 0.28361 0.29192 0.29939 0.31026 0.31605 0.32980 0.33347 0.34547 0.35113 0.35421 0.35810 0.36057 0.36518 0.36988 0.37526 0.38543 0.39593 0.39675 0.40415 0.40685 0.41351 0.42047 0.42345 0.44300 0.45198 0.45222 0.46682 0.47149 0.48339 0.49957 0.50887 0.52135 0.52818 0.54226 0.54628 0.55246 0.58549 0.59806 0.60510 0.61914 0.62676 0.68458 0.69295 0.69563 0.71416 0.73475 0.73607 0.77074 0.78417 0.79600 0.81716 0.82670 0.83727 0.86135 0.87440 0.88845 0.89282 0.90759 0.91760 0.92094 0.93214 0.94455 0.95906 0.96791 0.98860 1.00286 1.01608 1.02659 1.05459 1.06318 1.06806 1.11053 1.12747 1.14849 1.15901 1.16940 1.17968 1.19928 1.23529 1.27121 1.28733 1.30554 1.36155 1.38328 1.39277 1.46983 1.66468 1.67138 1.76029 1.80229 5.88527 5.91957 5.91990 8.83641 22.25922 22.31967 22.35478 22.46908 22.51913 22.55769 22.56576 22.61098 22.62482 22.63705 22.66165 22.74419 22.76614 31.43784 41.49861 41.52025 41.53047 41.56009 217.73927</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.036499 -0.248651 -0.308314 -0.256168 -0.283241 -0.615514 -0.020230 -0.318376 -0.386264 0.499864 -0.325175 -0.331469 -0.366281 0.296940 -0.208982 -0.237202 -0.243769 0.247119 -0.488513 0.269785 0.221117 0.258631 0.234969 0.235918 0.260585 0.243249 0.224508 0.254041 0.228968 0.233079 0.341886 0.343182 0.280805</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl O 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="19">-0.036499 -0.248651 -0.308314 -0.256168 -0.283241 0.069555 0.249554 0.161372 0.084623 0.499864 -0.325175 -0.070884 0.101476 0.296940 0.045059 -0.008234 -0.010689 0.247119 -0.207708</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">4.61325596e-01 -9.56975810e-01 1.06403280e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.83274281e+02 1.61159083e+01 1.78202550e+02 -2.00162177e+01 -6.65326078e+00 1.28294505e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.6087 -0.0024 -0.0010 0.0009 2.8693 4.8972 20.0087 22.4668 30.7727</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">19.9575 22.4474 30.7471 35.0641 49.8808 62.3277 75.0767 95.3872 119.1138 145.2120 155.1837 186.4007 206.8196 236.6706 258.5078 265.9126 301.2436 302.6794 370.3535 392.6428 433.2071 442.5286 448.4462 487.1799 505.6192 513.2775 529.3334 540.7756 576.6641 625.1859 626.8206 651.0334 675.0828 676.9772 702.1654 710.4132 750.6198 761.5457 798.1687 810.9330 841.6759 913.0004 924.4038 929.6786 952.0114 960.7075 969.6543 984.6579 1006.1349 1023.0140 1042.8541 1053.3426 1061.4325 1082.2292 1131.0794 1136.5063 1172.3371 1215.6392 1233.2477 1237.1888 1254.3119 1268.0627 1287.0344 1301.5884 1343.6723 1353.2109 1361.9635 1374.5315 1397.4555 1428.1599 1440.7337 1448.4919 1457.1796 1473.8945 1574.5721 1588.5696 1604.6336 1687.6316 2137.2063 2978.5673 2983.5660 2984.4757 3030.3107 3043.2708 3061.6826 3070.8185 3138.1683 3153.8891 3166.5369 3177.1487 3423.5651 3554.9747 3713.2341</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000075756 0.000031586 -0.000048924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000004965 -0.000011022 0.000017636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000117668 0.000086326 0.000016074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000012483 0.000025816 -0.000004173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000005493 0.000014638 -0.000005803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000002065 0.000009507 0.000008339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000001305 -0.000013693 0.000001756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000017358 -0.000019382 0.000013551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000039581 -0.000006914 0.000063195</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.861769"
                        y3="-0.804611"
                        z3="-0.48878"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.017476"
                        y3="-0.484774"
                        z3="0.024422"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.958288"
                        y3="2.491314"
                        z3="-1.044504"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.301746"
                        y3="-1.844682"
                        z3="-1.419007"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.492352"
                        y3="-1.958011"
                        z3="0.922265"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.281243"
                        y3="0.049275"
                        z3="-1.153252"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.102023"
                        y3="0.445952"
                        z3="-0.652302"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.050126"
                        y3="1.223751"
                        z3="-1.782543"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.138209"
                        y3="-0.716047"
                        z3="0.064986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.840271"
                        y3="-1.934904"
                        z3="0.265113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.775982"
                        y3="0.497666"
                        z3="0.431987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.815742"
                        y3="2.599811"
                        z3="0.158239"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.976227"
                        y3="-1.482278"
                        z3="-0.260714"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.133284"
                        y3="-1.95476"
                        z3="0.812969"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.076431"
                        y3="0.480935"
                        z3="0.983955"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.759675"
                        y3="-0.738627"
                        z3="1.177273"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.063677"
                        y3="2.46481"
                        z3="1.419415"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.445706"
                        y3="2.397958"
                        z3="2.484554"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.203451"
                        y3="-0.759448"
                        z3="-1.904962"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.600051"
                        y3="1.100181"
                        z3="-1.395558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.020722"
                        y3="0.983958"
                        z3="0.309272"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.106342"
                        y3="0.923025"
                        z3="-1.934211"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.606614"
                        y3="1.457836"
                        z3="-2.766819"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.264028"
                        y3="1.453212"
                        z3="0.287449"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.264119"
                        y3="3.609634"
                        z3="0.109352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.629095"
                        y3="1.848126"
                        z3="0.122177"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.642713"
                        y3="-2.913003"
                        z3="0.952266"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.552469"
                        y3="1.427777"
                        z3="1.260343"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.767432"
                        y3="-0.753434"
                        z3="1.603641"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.194114"
                        y3="-2.691851"
                        z3="0.888156"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.111428"
                        y3="-1.641456"
                        z3="1.811037"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.905246"
                        y3="2.330194"
                        z3="3.411394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.59639999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14ClNO4/c1-2-7-17-8-10(19-13(15)16)9-18-12-6-4-3-5-11(12)14/h1,3-6,10H,7-9,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,12,13,9,8,7,11,10,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s1s10;s10;s4;s3s5s6;s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s12;s13;s13;s15;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
