<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="5.50034"
                        y3="-1.33358"
                        z3="-0.26777"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.48976"
                        y3="1.9317"
                        z3="2.05982"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.60984"
                        y3="0.37657"
                        z3="-0.71179"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.49129"
                        y3="-1.28119"
                        z3="0.82066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.10749"
                        y3="1.34737"
                        z3="-0.33472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.04158"
                        y3="0.38276"
                        z3="-0.15324"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.44696"
                        y3="0.65508"
                        z3="-0.35485"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.82562"
                        y3="-0.89908"
                        z3="0.41451"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.60074"
                        y3="-0.63261"
                        z3="0.22105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.07121"
                        y3="2.4204"
                        z3="0.78534"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.33132"
                        y3="0.75609"
                        z3="-0.5187"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.56351"
                        y3="1.2917"
                        z3="-0.90337"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.90058"
                        y3="-1.7772"
                        z3="0.62548"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.86288"
                        y3="-1.25855"
                        z3="0.24885"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3989"
                        y3="-0.1389"
                        z3="-0.3008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.19827"
                        y3="-1.39895"
                        z3="0.27395"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8241"
                        y3="0.68392"
                        z3="-0.8854"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.94515"
                        y3="-0.57626"
                        z3="-0.30127"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.78833"
                        y3="-0.44434"
                        z3="-0.53036"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.03279"
                        y3="1.87893"
                        z3="-1.31539"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.94708"
                        y3="2.83865"
                        z3="0.89691"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7931"
                        y3="3.23507"
                        z3="0.5854"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.61588"
                        y3="-2.2625"
                        z3="1.07025"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.54079"
                        y3="1.72625"
                        z3="-0.96719"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.45904"
                        y3="2.28211"
                        z3="-1.34862"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.73293"
                        y3="-2.75838"
                        z3="1.06777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.99693"
                        y3="-2.24084"
                        z3="0.6955"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.02325"
                        y3="-2.0830"
                        z3="0.44677"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.68938"
                        y3="1.18776"
                        z3="-1.31095"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.13858"
                        y3="1.0294"
                        z3="2.2215"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.95298"
                        y3="-0.64557"
                        z3="0.53195"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.70533"
                        y3="-1.36485"
                        z3="-1.11493"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.57647"
                        y3="0.20624"
                        z3="-0.93286"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C15H14ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.61899999999986</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/C15H14ClNO2/c1-19-10-3-5-14-12(7-10)13(8-18)11-4-2-9(16)6-15(11)17-14/h2-7,13,17-18H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,16,12,13,14,11,10,18,15,7,6,5,8,9,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:33ClOONCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s2s5;s6;s7;s8;s9;s3s11;s13s15;s12;s1s14s17;s3;s5;s10;s10;s4;s11;s12;s13;s14;s16;s17;s2;s19;s19;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-12176.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=000291945.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">000291945</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">18 10 30 15 19 8 9 23 6 7 10 20 8 11 9 12 13 14 21 22 15 24 17 25 16 26 18 27 16 28 18 29 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.7301 1.4277 0.9816 1.3788 1.4476 1.4301 1.4181 1.0202 1.5112 1.5079 1.5515 1.1243 1.4185 1.3915 1.419 1.3974 1.404 1.4091 1.1065 1.1067 1.41 1.0891 1.3996 1.0909 1.3967 1.0892 1.3926 1.0874 1.3994 1.0855 1.3942 1.088 1.0937 1.0936 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 15 8 8 9 6 6 6 7 7 10 5 5 8 5 5 9 4 4 6 4 4 7 2 2 2 5 5 21 6 6 15 7 7 17 8 8 16 9 9 18 3 3 11 13 13 15 12 12 18 1 1 14 3 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">30 19 9 23 23 7 10 20 10 20 20 8 11 11 9 12 12 6 13 13 7 14 14 5 21 22 21 22 22 15 24 24 17 25 25 16 26 26 18 27 27 11 16 16 15 28 28 18 29 29 14 17 17 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">110.9022 117.7507 118.5637 116.0362 116.6046 112.5798 109.6923 108.1603 110.3601 108.437 107.4458 120.6052 120.1294 119.2529 120.4963 120.3859 119.0867 119.6906 119.6868 120.5826 120.123 119.2908 120.5438 113.6315 108.0099 102.8274 110.8387 111.3103 109.8928 119.3981 121.6938 118.9078 121.1166 119.8207 119.0614 120.2777 120.4364 119.2856 118.0769 121.3196 120.6 112.4333 125.8014 121.7652 118.7143 119.6954 121.5899 118.4297 120.6784 120.8903 118.4541 118.8029 122.741 110.4041 110.3979 101.6737 112.0713 110.91 110.9248</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">30 30 30 19 19 15 15 15 9 9 23 23 8 8 23 23 7 7 10 10 20 20 6 6 10 10 20 20 6 6 6 7 7 7 20 20 20 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 4 4 6 6 4 4 7 7 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 3 3 11 11 12 12 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">10 10 10 15 15 19 19 19 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 21 22 11 16 31 32 33 6 13 6 13 7 14 7 14 8 11 8 11 8 11 9 12 9 12 9 12 2 21 22 2 21 22 2 21 22 4 13 4 13 15 24 15 24 4 14 4 14 17 25 17 25 16 26 16 26 18 27 18 27 3 16 3 16 18 29 18 29 15 28 15 28 1 17 1 17 13 28 13 28 1 14 1 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-40.4325 82.9726 -160.8612 -179.4826 0.4459 62.075 -62.4008 179.8299 -23.3957 158.8871 -169.8482 12.4346 23.344 -159.0117 169.6094 -12.7462 21.334 -159.9574 -101.9672 76.7415 141.1276 -40.1638 -21.4617 160.5866 101.4663 -76.4854 -141.095 40.9533 73.9931 -47.8536 -170.4883 -50.605 -172.4517 64.9137 -168.6539 69.4994 -53.1353 0.0926 177.789 -178.6273 -0.9309 -177.8642 1.9108 0.8619 -179.3631 0.0766 -177.5379 178.0547 0.4402 177.6011 -1.9788 -0.3793 -179.9592 177.8882 -1.8925 0.1917 -179.5889 -177.5452 1.7693 0.089 179.4035 179.8596 -0.0721 0.0783 -179.8535 -0.2093 -179.7522 179.3737 -0.1692 0.5958 -179.6319 -179.621 0.1513 179.8057 -0.7124 0.4861 179.968 179.413 -0.3548 -0.6647 179.5675 -179.7436 0.7762 -0.2017 -179.6819</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">189</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= 9386 LenP2D= 30774.</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= 4.14D-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 8 out of a maximum of 189</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">0.00368 0.00442 0.00705 0.01061 0.01271 0.01360 0.01483 0.01582 0.01640 0.01790 0.01841 0.01960 0.02017 0.02055 0.02068 0.02081 0.02087 0.02095 0.02108 0.02118 0.02122 0.02129 0.02150 0.02178 0.04819 0.05242 0.05475 0.05865 0.06173 0.09924 0.10592 0.11844 0.13993 0.15648 0.15748 0.15910 0.15961 0.15999 0.15999 0.16000 0.16003 0.16010 0.16042 0.16146 0.16984 0.18434 0.21605 0.22260 0.22540 0.22745 0.23484 0.23665 0.24447 0.24609 0.24634 0.24991 0.25474 0.27163 0.27918 0.30011 0.30414 0.30868 0.31360 0.32992 0.33138 0.33873 0.34396 0.34444 0.34709 0.34907 0.34938 0.35059 0.35131 0.35490 0.37276 0.38852 0.39434 0.40195 0.41178 0.41444 0.41945 0.42207 0.44198 0.44330 0.44540 0.44754 0.45467 0.45663 0.46238 0.46716 0.48207 0.51207 0.51636</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41147834D-07.</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">0.00119026 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000179 0.00000174</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">3.45390 2.76269 1.87492 2.65836 2.76539 2.66393 2.65081 1.92654 2.88880 2.88186 2.96663 2.09579 2.69942 2.66072 2.69444 2.66540 2.67668 2.68459 2.10110 2.08396 2.67486 2.07037 2.67168 2.07312 2.66623 2.07300 2.65022 2.06900 2.67741 2.06661 2.66057 2.06452 2.09377 2.09360 2.07845 1.89132 2.04676 2.13969 2.06335 2.06612 1.95935 1.90848 1.90814 1.93628 1.90526 1.84253 2.09569 2.10977 2.07549 2.10232 2.11221 2.06650 2.08834 2.10648 2.08787 2.08798 2.09316 2.10174 1.97307 1.93634 1.83074 1.89637 1.91901 1.90700 2.11831 2.10215 2.06270 2.13416 2.07683 2.07212 2.11220 2.08846 2.08247 2.07376 2.10749 2.10192 2.01437 2.18018 2.08862 2.08350 2.08166 2.11796 2.05153 2.12018 2.11146 2.06670 2.07827 2.13816 1.94451 1.94421 1.83572 1.91172 1.91299 1.91325 -1.00168 1.13367 -3.09246 3.14099 -0.00579 1.06801 -1.07246 3.13929 -0.19057 2.91703 3.13318 -0.04241 0.19276 -2.92261 -3.13126 0.03655 0.40461 -2.80963 -1.75221 1.31674 2.52164 -0.69260 -0.40410 2.80915 1.73709 -1.33285 -2.52278 0.69047 1.02140 -1.13612 3.06076 -1.14898 2.97669 0.89038 3.07243 0.91491 -1.17139 -0.13118 3.04405 3.08164 -0.02631 -3.04888 0.08418 0.02089 -3.12924 0.12777 -3.04018 -3.08364 0.03160 3.04531 -0.08345 -0.02606 3.12837 -3.09845 0.03208 0.00915 3.13968 3.10321 -0.03218 -0.01195 3.13585 3.13877 0.00208 0.00553 -3.13117 0.00060 -3.13468 3.12940 -0.00589 0.01393 -3.14024 -3.11663 0.01239 3.13902 -0.01480 -0.00876 3.12061 3.12744 -0.00131 -0.01954 3.13489 -3.13347 0.02043 0.00185 -3.12744</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00005 0.00003 0.00005 0.00011 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00023 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00004 0.00002 0.00005 0.00009 -0.00009 -0.00005 0.00000 -0.00001 -0.00005 0.00002 -0.00002 -0.00009 0.00004 -0.00001 -0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00003 0.00005 0.00004 0.00003 0.00006 0.00004 0.00004 0.00004 -0.00001 -0.00020 -0.00020 -0.00011 -0.00010 -0.00009 -0.00013 0.00014 -0.00003 0.00016 -0.00011 -0.00002 0.00018 -0.00014 -0.00003 0.00015 -0.00007 -0.00006 -0.00002 -0.00001 0.00004 0.00004 -0.00007 0.00003 0.00000 0.00003 0.00007 -0.00002 -0.00003 -0.00006 0.00003 0.00004 -0.00007 0.00001 0.00006 -0.00007 -0.00003 0.00005 -0.00002 0.00010 -0.00005 -0.00005 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00009 -0.00004 -0.00005 0.00009 0.00009 -0.00018 -0.00002 0.00001 -0.00004 -0.00005 0.00005 0.00004 0.00018 0.00018 0.00017 -0.00025 -0.00025 0.00001 0.00007 0.00004 -0.00051 -0.00041 0.00117 0.00127 0.00057 0.00044 -0.00111 -0.00124 -0.00049 -0.00025 -0.00069 -0.00046 -0.00073 -0.00050 0.00056 0.00025 0.00075 0.00044 0.00076 0.00045 -0.00032 -0.00034 -0.00024 -0.00035 -0.00038 -0.00028 -0.00030 -0.00032 -0.00022 0.00045 0.00036 0.00023 0.00013 -0.00025 -0.00024 -0.00001 0.00000 -0.00058 -0.00045 -0.00028 -0.00015 0.00035 0.00033 0.00004 0.00002 -0.00020 -0.00032 -0.00010 -0.00022 0.00027 0.00034 0.00014 0.00020 -0.00016 -0.00015 -0.00017 -0.00016 0.00007 0.00014 0.00010 0.00016 -0.00005 -0.00007 0.00007 0.00005 0.00004 -0.00001 -0.00003 -0.00008 0.00019 0.00020 0.00018 0.00020 -0.00014 -0.00009 -0.00021 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">0.00015 0.00008 0.00010 0.00024 0.00002 -0.00017 -0.00002 0.00001 0.00002 -0.00002 -0.00017 0.00008 -0.00007 0.00007 0.00000 0.00007 0.00003 0.00003 -0.00001 -0.00001 -0.00012 0.00003 -0.00007 0.00000 -0.00008 0.00001 -0.00009 0.00001 0.00008 -0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00020 0.00026 -0.00004 0.00002 -0.00001 -0.00011 -0.00007 -0.00005 0.00007 0.00008 0.00010 0.00019 -0.00017 -0.00005 0.00018 -0.00013 -0.00006 0.00011 -0.00001 -0.00008 0.00006 -0.00005 -0.00002 -0.00012 0.00007 -0.00018 0.00005 0.00015 0.00002 0.00015 -0.00014 -0.00001 0.00009 0.00001 -0.00010 0.00011 -0.00005 -0.00006 0.00003 -0.00005 0.00002 -0.00011 0.00023 -0.00012 -0.00001 -0.00013 0.00013 -0.00007 0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00008 0.00001 0.00001 -0.00009 -0.00002 0.00002 -0.00057 -0.00054 -0.00058 -0.00045 -0.00061 0.00034 0.00039 0.00036 0.00068 0.00100 0.00090 0.00123 -0.00079 -0.00077 -0.00102 -0.00099 -0.00077 -0.00108 -0.00073 -0.00104 -0.00077 -0.00109 0.00066 0.00091 0.00054 0.00079 0.00074 0.00100 0.00040 0.00036 0.00021 0.00055 0.00051 0.00036 0.00036 0.00032 0.00017 0.00013 -0.00020 0.00044 0.00012 0.00007 0.00021 -0.00023 -0.00010 0.00011 0.00008 -0.00014 -0.00017 0.00004 -0.00016 0.00028 0.00008 -0.00026 -0.00013 0.00007 0.00020 -0.00010 -0.00002 -0.00007 0.00000 0.00001 0.00015 -0.00012 0.00002 -0.00014 -0.00004 0.00006 0.00015 -0.00015 -0.00015 -0.00028 -0.00028 0.00007 0.00022 -0.00001 0.00015 0.00020 0.00021 0.00004 0.00005 0.00004 -0.00012 -0.00005 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00008 0.00008 0.00011 0.00024 0.00000 -0.00014 0.00002 0.00003 0.00008 0.00007 -0.00025 0.00003 -0.00007 0.00006 -0.00006 0.00009 0.00001 -0.00005 0.00003 -0.00003 -0.00015 0.00006 -0.00013 0.00002 -0.00008 0.00000 -0.00006 0.00006 0.00012 -0.00002 0.00008 0.00003 0.00005 0.00005 -0.00002 -0.00040 0.00006 -0.00015 -0.00006 -0.00009 -0.00024 0.00006 -0.00008 0.00023 -0.00003 0.00008 0.00038 -0.00031 -0.00007 0.00033 -0.00020 -0.00012 0.00008 -0.00003 -0.00005 0.00010 -0.00012 0.00002 -0.00011 0.00009 -0.00010 0.00003 0.00012 -0.00003 0.00018 -0.00010 -0.00008 0.00010 0.00007 -0.00017 0.00008 0.00000 -0.00008 0.00013 -0.00011 -0.00003 -0.00007 0.00021 -0.00015 0.00001 -0.00015 0.00014 0.00003 -0.00001 -0.00002 0.00007 0.00008 -0.00015 0.00006 0.00002 -0.00003 -0.00013 0.00003 0.00006 -0.00039 -0.00036 -0.00041 -0.00070 -0.00086 0.00034 0.00046 0.00040 0.00017 0.00059 0.00207 0.00249 -0.00022 -0.00033 -0.00213 -0.00223 -0.00125 -0.00134 -0.00142 -0.00150 -0.00151 -0.00159 0.00122 0.00116 0.00129 0.00123 0.00150 0.00144 0.00009 0.00002 -0.00003 0.00020 0.00013 0.00008 0.00007 0.00000 -0.00005 0.00058 0.00016 0.00067 0.00025 -0.00017 -0.00003 -0.00023 -0.00009 -0.00048 -0.00037 -0.00042 -0.00032 0.00039 0.00018 0.00032 0.00010 -0.00046 -0.00045 -0.00004 -0.00003 0.00017 0.00031 0.00006 0.00021 -0.00015 0.00000 -0.00029 -0.00014 -0.00006 0.00010 0.00016 0.00032 -0.00020 -0.00022 -0.00021 -0.00023 0.00010 0.00021 -0.00004 0.00007 0.00039 0.00041 0.00022 0.00024 -0.00010 -0.00021 -0.00026 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">3.45382 2.76277 1.87503 2.65859 2.76539 2.66380 2.65084 1.92657 2.88888 2.88193 2.96637 2.09582 2.69935 2.66078 2.69438 2.66548 2.67669 2.68454 2.10113 2.08393 2.67471 2.07043 2.67155 2.07314 2.66615 2.07300 2.65016 2.06905 2.67752 2.06660 2.66064 2.06455 2.09381 2.09365 2.07843 1.89093 2.04682 2.13955 2.06329 2.06604 1.95911 1.90854 1.90806 1.93651 1.90523 1.84262 2.09606 2.10946 2.07542 2.10265 2.11201 2.06638 2.08843 2.10645 2.08782 2.08807 2.09305 2.10176 1.97296 1.93643 1.83064 1.89640 1.91913 1.90697 2.11849 2.10205 2.06262 2.13426 2.07690 2.07195 2.11228 2.08846 2.08239 2.07390 2.10738 2.10189 2.01430 2.18040 2.08848 2.08351 2.08151 2.11809 2.05156 2.12017 2.11144 2.06677 2.07835 2.13801 1.94457 1.94423 1.83569 1.91158 1.91302 1.91331 -1.00207 1.13331 -3.09287 3.14029 -0.00665 1.06836 -1.07200 3.13969 -0.19040 2.91762 3.13526 -0.03991 0.19254 -2.92293 -3.13339 0.03432 0.40336 -2.81097 -1.75363 1.31524 2.52013 -0.69419 -0.40288 2.81031 1.73837 -1.33162 -2.52128 0.69191 1.02148 -1.13610 3.06073 -1.14878 2.97682 0.89046 3.07250 0.91491 -1.17144 -0.13060 3.04421 3.08231 -0.02606 -3.04905 0.08415 0.02065 -3.12933 0.12729 -3.04055 -3.08406 0.03128 3.04570 -0.08327 -0.02574 3.12847 -3.09891 0.03163 0.00911 3.13965 3.10338 -0.03186 -0.01189 3.13605 3.13862 0.00208 0.00524 -3.13131 0.00054 -3.13458 3.12955 -0.00557 0.01373 -3.14046 -3.11684 0.01216 3.13912 -0.01459 -0.00880 3.12068 3.12783 -0.00090 -0.01933 3.13513 -3.13357 0.02022 0.00159 -3.12781</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">0.000107 0.000019 0.005196 0.001190</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">-2.766757e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">18 10 30 15 19 8 9 23 6 7 10 20 8 11 9 12 13 14 21 22 15 24 17 25 16 26 18 27 16 28 18 29 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8277 1.462 0.9922 1.4067 1.4634 1.4097 1.4028 1.0195 1.5287 1.525 1.5699 1.109 1.4285 1.408 1.4258 1.4105 1.4164 1.4206 1.1119 1.1028 1.4155 1.0956 1.4138 1.0971 1.4109 1.097 1.4024 1.0949 1.4168 1.0936 1.4079 1.0925 1.108 1.1079 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 15 8 8 9 6 6 6 7 7 10 5 5 8 5 5 9 4 4 6 4 4 7 2 2 2 5 5 21 6 6 15 7 7 17 8 8 16 9 9 18 3 3 11 13 13 15 12 12 18 1 1 14 3 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">30 19 9 23 23 7 10 20 10 20 20 8 11 11 9 12 12 6 13 13 7 14 14 5 21 22 21 22 22 15 24 24 17 25 25 16 26 26 18 27 27 11 16 16 15 28 28 18 29 29 14 17 17 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">108.3649 117.2707 122.5954 118.2215 118.3802 112.2625 109.3477 109.3285 110.941 109.1631 105.5694 120.0739 120.881 118.9167 120.454 121.0207 118.4017 119.6532 120.6922 119.6261 119.6322 119.9295 120.4211 113.0485 110.944 104.8937 108.6538 109.9512 109.2632 121.37 120.4444 118.1839 122.2785 118.9937 118.7238 121.02 119.6602 119.3169 118.8178 120.7502 120.4311 115.4148 124.9153 119.6692 119.3757 119.2703 121.3499 117.544 121.4775 120.9775 118.4131 119.076 122.5073 111.412 111.395 105.179 109.5334 109.6061 109.621</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">30 30 30 19 19 15 15 15 9 9 23 23 8 8 23 23 7 7 10 10 20 20 6 6 10 10 20 20 6 6 6 7 7 7 20 20 20 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 4 4 6 6 4 4 7 7 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 3 3 11 11 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">10 10 10 15 15 19 19 19 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">5 21 22 11 16 31 32 33 6 13 6 13 7 14 7 14 8 11 8 11 8 11 9 12 9 12 9 12 2 21 22 2 21 22 2 21 22 4 13 4 13 15 24 15 24 4 14 4 14 17 25 17 25 16 26 16 26 18 27 18 27 3 16 3 16 18 29 18 29 15 28 15 28 1 17 1 17 13 28 13 28 1 14 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-57.3918 64.9543 -177.1851 179.9652 -0.332 61.1927 -61.4477 179.8681 -10.9186 167.1333 179.5182 -2.4298 11.0445 -167.453 -179.4081 2.0944 23.1824 -160.98 -100.394 75.4436 144.4793 -39.6831 -23.1531 160.9527 99.5277 -76.3665 -144.5448 39.5611 58.5217 -65.0951 175.3686 -65.8316 170.5516 51.0153 176.0374 52.4206 -67.1157 -7.5158 174.4113 176.5651 -1.5077 -174.6882 4.823 1.1968 -179.292 7.3205 -174.1896 -176.6795 1.8105 174.4835 -4.7813 -1.493 179.2422 -177.5281 1.8379 0.5244 179.8903 177.8009 -1.8437 -0.6846 179.6709 179.8385 0.119 0.3166 -179.4029 0.0345 -179.604 179.3012 -0.3373 0.7981 -179.9222 -178.5699 0.7097 179.8527 -0.8479 -0.5016 178.7977 179.1892 -0.075 -1.1198 179.616 -179.5344 1.1707 0.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.500337"
                                 y3="-1.333582"
                                 z3="-0.267771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.489761"
                                 y3="1.931704"
                                 z3="2.059823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.609841"
                                 y3="0.376566"
                                 z3="-0.711794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.491294"
                                 y3="-1.28119"
                                 z3="0.820655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.107488"
                                 y3="1.347374"
                                 z3="-0.334723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.041577"
                                 y3="0.382764"
                                 z3="-0.153237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.446959"
                                 y3="0.655076"
                                 z3="-0.354847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.825618"
                                 y3="-0.899077"
                                 z3="0.414513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.600741"
                                 y3="-0.632612"
                                 z3="0.221051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.071206"
                                 y3="2.420399"
                                 z3="0.785339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.331321"
                                 y3="0.756085"
                                 z3="-0.518703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.563505"
                                 y3="1.291695"
                                 z3="-0.903373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.900575"
                                 y3="-1.777198"
                                 z3="0.625481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.862884"
                                 y3="-1.258553"
                                 z3="0.248852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.398902"
                                 y3="-0.138896"
                                 z3="-0.300796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.198271"
                                 y3="-1.398945"
                                 z3="0.273953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.824102"
                                 y3="0.683918"
                                 z3="-0.885404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.945154"
                                 y3="-0.576257"
                                 z3="-0.301266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.788325"
                                 y3="-0.444336"
                                 z3="-0.53036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.03279"
                                 y3="1.878929"
                                 z3="-1.315393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.947075"
                                 y3="2.838652"
                                 z3="0.896905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.7931"
                                 y3="3.235065"
                                 z3="0.585398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.615875"
                                 y3="-2.262497"
                                 z3="1.070251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.540794"
                                 y3="1.726245"
                                 z3="-0.967192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.459038"
                                 y3="2.282113"
                                 z3="-1.348616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.732931"
                                 y3="-2.758379"
                                 z3="1.067773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.996931"
                                 y3="-2.240843"
                                 z3="0.695503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.023249"
                                 y3="-2.083004"
                                 z3="0.446771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.689384"
                                 y3="1.187758"
                                 z3="-1.310953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.138581"
                                 y3="1.0294"
                                 z3="2.221497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.952976"
                                 y3="-0.645573"
                                 z3="0.531949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.705328"
                                 y3="-1.364847"
                                 z3="-1.114931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.576467"
                                 y3="0.206244"
                                 z3="-0.932857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H14ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.61899999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14ClNO2/c1-19-10-3-5-14-12(7-10)13(8-18)11-4-2-9(16)6-15(11)17-14/h2-7,13,17-18H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,16,12,13,14,11,10,18,15,7,6,5,8,9,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:33ClOONCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s2s5;s6;s7;s8;s9;s3s11;s13s15;s12;s1s14s17;s3;s5;s10;s10;s4;s11;s12;s13;s14;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.417605 0.000000 10.263404 6.008848 0.000000 5.126200 3.443578 5.578363 0.000000 6.022859 2.494278 4.830926 2.896818 0.000000 6.764289 3.105132 3.611722 2.463108 1.511211 0.000000 4.515774 2.894242 6.073698 2.458501 1.507934 2.511496 0.000000 6.377461 3.528539 4.149238 1.430111 2.545306 1.418483 2.858656 0.000000 3.992137 3.345306 6.360815 1.418115 2.541463 2.855333 1.418960 2.448601 0.000000 6.684076 1.427698 5.322674 3.725518 1.551528 2.504230 2.511789 3.458428 3.461037 0.000000 8.109534 3.998672 2.317967 3.729816 2.516200 1.391536 3.783180 2.424375 4.235189 3.200407 0.000000 3.990119 3.672949 7.234021 3.726402 2.521603 3.792819 1.397440 4.245287 2.427798 3.215163 4.939046 0.000000 7.467810 4.639720 3.710408 2.450542 3.836308 2.451472 4.252409 1.403972 3.705787 4.640398 2.812867 5.628811 0.000000 2.688622 4.369104 7.709609 2.439654 3.837137 4.254458 2.455865 3.709678 1.409106 4.649298 5.623849 2.814430 4.806390 0.000000 8.979132 4.998160 1.378765 4.206675 3.808533 2.418860 4.910772 2.776929 5.050991 4.446496 1.410037 6.161168 2.405620 6.384803 0.000000 8.715705 5.280543 2.473190 3.731707 4.340599 2.829895 5.117866 2.428808 4.860101 5.053552 2.454396 6.467125 1.396661 6.062833 1.399397 0.000000 2.694725 4.620515 8.441327 4.228463 3.815317 4.929665 2.435802 5.080901 2.810841 4.459930 6.166758 1.399579 6.411848 2.446154 7.293187 7.415939 0.000000 1.730103 4.878970 8.617676 3.699295 4.292919 5.080268 2.785683 4.834958 2.402553 5.016785 6.420012 2.400152 6.039343 1.392647 7.357068 7.213613 1.394242 0.000000 11.326677 7.195066 1.447627 6.477591 6.165153 4.833005 7.320440 5.072281 7.429560 6.653711 3.659511 8.538501 4.269320 8.724307 2.419780 2.875166 9.684925 9.737068 0.000000 6.483304 3.415835 4.854979 3.850158 1.124252 2.146338 2.147119 3.367264 3.367035 2.171884 2.679317 2.693576 4.541242 4.547041 4.053608 4.826049 4.060611 4.783349 6.256199 0.000000 7.767440 2.058988 4.697407 4.364381 2.202935 2.672661 3.473656 3.770686 4.358649 1.106471 2.873529 4.237717 4.721113 5.632304 4.038779 4.838717 5.530247 6.085320 6.021030 2.579001 0.000000 6.615022 1.991154 6.248639 4.532438 2.209087 3.470914 2.822753 4.443037 3.967866 1.106701 4.138404 3.021169 5.690367 4.958818 5.453607 6.123895 4.225942 5.024718 7.622209 2.476733 1.811736 0.000000 5.148898 4.311204 6.119514 1.020187 3.906863 3.352831 3.351692 2.089691 2.085096 4.723066 4.508057 4.507853 2.601126 2.594542 4.744248 3.990930 4.774795 3.975998 6.847002 4.823222 5.338032 5.521746 0.000000 8.632005 4.288274 2.483509 4.629754 2.748992 2.171432 4.174272 3.426843 4.912071 3.221142 1.089143 5.123161 3.901359 6.291861 2.158514 3.426300 6.450197 6.914658 3.930484 2.536659 2.693000 3.975163 5.479580 0.000000 4.846749 3.951999 7.348857 4.612470 2.726078 4.158216 2.158502 4.900771 3.419963 3.205406 5.095592 1.090909 6.275451 3.905293 6.424537 6.941762 2.152253 3.387589 8.724796 2.524454 4.117488 2.724679 5.468240 5.045076 0.000000 7.492255 5.284071 4.612087 2.681479 4.712891 3.440293 4.877215 2.169555 4.043413 5.491304 3.902106 6.224779 1.089240 4.903226 3.392658 2.150682 6.822384 6.235108 4.935083 5.484030 5.654513 6.521878 2.400582 4.990549 6.986995 0.000000 2.831618 5.055435 8.166658 2.686041 4.720757 4.890115 3.448477 4.060932 2.181939 5.504100 6.232667 3.901677 4.919902 1.087363 6.805694 6.266341 3.426034 2.159519 9.050464 5.495037 6.434051 5.903775 2.410463 7.012043 4.992483 4.772633 0.000000 9.579713 6.251966 2.781339 4.600412 5.425976 3.915404 6.169510 3.409922 5.812388 6.095886 3.443136 7.523085 2.152022 6.938135 2.174447 1.085537 8.426830 8.144034 2.599137 5.892868 5.821354 7.176231 4.684273 4.325199 8.018585 2.467252 7.026358 0.000000 2.846582 5.436214 9.353748 5.316335 4.687459 5.901884 3.422164 6.143888 3.898782 5.219331 7.078439 2.167092 7.481196 3.428342 8.258377 8.450921 1.087961 2.164508 10.632753 4.772490 6.274532 4.792561 5.845329 7.258348 2.484648 7.904205 4.318051 9.470874 0.000000 6.366205 0.981641 5.619422 2.724994 2.576108 2.729519 2.913678 2.813164 2.983619 2.000492 3.699164 3.964072 3.818693 4.067909 4.498962 4.563372 4.832728 4.840709 6.698718 3.641519 2.491302 2.823150 3.519909 4.222840 4.438414 4.379601 4.603619 5.491588 5.763080 0.000000 11.501795 7.105323 2.096587 6.481973 6.438337 5.064464 7.565523 5.134964 7.560123 6.764256 4.023046 8.851192 4.208477 8.841678 2.733767 2.867496 9.968334 9.933380 1.093667 6.695848 6.109997 7.782785 6.786311 4.417684 9.103288 4.749720 9.092440 2.407760 10.955237 6.539662 0.000000 11.237686 7.702301 2.096457 6.492428 6.461710 5.072433 7.470812 5.134950 7.463221 7.162922 4.029611 8.687668 4.204190 8.676719 2.735941 2.866269 9.749880 9.716776 1.093596 6.537580 6.660170 8.141245 6.748215 4.426167 8.944931 4.741948 8.931649 2.405006 10.705338 7.142510 1.814083 0.000000 12.192727 7.865426 1.986327 7.432396 6.806996 5.592314 8.056731 6.009110 8.300718 7.214308 4.300595 9.204247 5.312855 9.625145 3.258150 3.930042 10.411641 10.569566 1.098374 6.764903 6.478245 8.111065 7.863645 4.312568 9.280218 6.020909 10.014477 3.696343 11.314845 7.464543 1.805544 1.805647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8677579 0.1630645 0.1496628</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.7176 -108.3825 -124.2070</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7229 -3.6871 -12.3771</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3848 6.7199 -9.1047 8.7229 -3.6871 -12.3771</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-271.6957 4.6933 -8.5511 -32.4629 -6.6971 -8.1515 -33.6395 -6.5502 -7.2436 -16.5894</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6903.1856 -1183.0570 -538.3399 405.7856 36.1902 113.1562 -76.3441 20.7157 -37.5350 -1414.4350 -1343.2475 -320.6237 -37.7256 -5.2109 30.7392</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="5.683722"
                                 y3="-1.356733"
                                 z3="-0.182119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.173098"
                                 y3="1.795374"
                                 z3="2.123692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.685714"
                                 y3="0.408294"
                                 z3="-0.676961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.522727"
                                 y3="-1.3399"
                                 z3="0.628754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.148368"
                                 y3="1.356115"
                                 z3="-0.36736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.015321"
                                 y3="0.37705"
                                 z3="-0.211968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.498015"
                                 y3="0.647351"
                                 z3="-0.409597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.793498"
                                 y3="-0.913797"
                                 z3="0.358152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.651374"
                                 y3="-0.649665"
                                 z3="0.162447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.102835"
                                 y3="2.407229"
                                 z3="0.797793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.329563"
                                 y3="0.758139"
                                 z3="-0.543605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.639484"
                                 y3="1.288256"
                                 z3="-0.934673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.895588"
                                 y3="-1.767934"
                                 z3="0.607437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.933342"
                                 y3="-1.257736"
                                 z3="0.233025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.429043"
                                 y3="-0.099492"
                                 z3="-0.300327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.21126"
                                 y3="-1.368399"
                                 z3="0.291138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.925049"
                                 y3="0.702155"
                                 z3="-0.88349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.039012"
                                 y3="-0.565872"
                                 z3="-0.282379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.851103"
                                 y3="-0.44563"
                                 z3="-0.444218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.01454"
                                 y3="1.940208"
                                 z3="-1.300586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.820205"
                                 y3="3.017667"
                                 z3="0.690182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.984243"
                                 y3="3.067749"
                                 z3="0.743362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.655427"
                                 y3="-2.262112"
                                 z3="1.04259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.5269"
                                 y3="1.737732"
                                 z3="-0.992796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.530374"
                                 y3="2.281091"
                                 z3="-1.388427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.725711"
                                 y3="-2.760057"
                                 z3="1.043568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.058083"
                                 y3="-2.251183"
                                 z3="0.676009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.041185"
                                 y3="-2.050184"
                                 z3="0.496968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.801529"
                                 y3="1.213186"
                                 z3="-1.288689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.576728"
                                 y3="1.151531"
                                 z3="2.210993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.978217"
                                 y3="-0.671736"
                                 z3="0.632965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.779106"
                                 y3="-1.392175"
                                 z3="-1.015424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.711781"
                                 y3="0.137677"
                                 z3="-0.802957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.61899999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14ClNO2/c1-19-10-3-5-14-12(7-10)13(8-18)11-4-2-9(16)6-15(11)17-14/h2-7,13,17-18H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,16,12,13,14,11,10,18,15,7,6,5,8,9,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:33ClOONCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s2s5;s6;s7;s8;s9;s3s11;s13s15;s12;s1s14s17;s3;s5;s10;s10;s4;s11;s12;s13;s14;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.754223 0.000000 10.530213 5.777170 0.000000 5.224335 3.490992 5.647028 0.000000 6.167171 2.529605 4.935845 2.898428 0.000000 6.919831 2.979814 3.699862 2.453634 1.528688 0.000000 4.646315 3.080733 6.194121 2.445102 1.525017 2.535542 0.000000 6.514788 3.375063 4.238954 1.409694 2.562417 1.428470 2.877091 0.000000 4.108346 3.465545 6.479395 1.402751 2.561811 2.881941 1.425834 2.466873 0.000000 6.802495 1.461954 5.394520 3.774368 1.569871 2.528145 2.549802 3.467839 3.485145 0.000000 8.295546 3.801794 2.385712 3.729845 2.555148 1.407993 3.831525 2.442955 4.281153 3.230388 0.000000 4.102400 3.961543 7.382362 3.719162 2.555798 3.835387 1.410466 4.278527 2.436303 3.269270 5.012523 0.000000 7.631411 4.390405 3.764366 2.455995 3.858454 2.459116 4.287715 1.416438 3.745594 4.632701 2.809675 5.682014 0.000000 2.783296 4.529354 7.851989 2.444262 3.866362 4.296798 2.470320 3.744767 1.420624 4.665050 5.689030 2.816371 4.870220 0.000000 9.199843 4.737278 1.406741 4.244795 3.862791 2.461901 4.984538 2.835980 5.131031 4.468074 1.415476 6.257416 2.441151 6.488908 0.000000 8.907571 4.982127 2.503571 3.749327 4.375352 2.849887 5.170256 2.461042 4.917148 5.049286 2.448744 6.541532 1.410910 6.145873 1.416822 0.000000 2.797118 4.931066 8.618250 4.246489 3.867476 4.996387 2.473474 5.139811 2.844469 4.510356 6.264090 1.413793 6.496462 2.463993 7.420605 7.522889 0.000000 1.827727 5.129323 8.787806 3.713966 4.340318 5.142016 2.818645 4.887175 2.430166 5.049711 6.509991 2.412873 6.120147 1.402435 7.482625 7.317063 1.407912 0.000000 11.573720 6.921506 1.463382 6.525082 6.264650 4.910757 7.430029 5.142212 7.529729 6.717944 3.722926 8.679687 4.301229 8.847861 2.450896 2.891543 9.853097 9.892169 0.000000 6.652850 3.431005 4.982776 3.839233 1.109047 2.165448 2.160102 3.398482 3.395163 2.151534 2.732238 2.729334 4.586879 4.593279 4.125428 4.887356 4.122963 4.849078 6.389942 0.000000 7.886529 2.129695 4.860048 4.560222 2.194831 2.797285 3.493144 3.945550 4.453822 1.111853 2.984269 4.195290 4.905637 5.707642 4.183757 5.011383 5.509580 6.115522 6.212183 2.412648 0.000000 6.520556 2.045044 6.421715 4.433227 2.205013 3.485796 2.729763 4.377380 3.821216 1.102782 4.239327 2.953340 5.629896 4.771713 5.531527 6.122594 4.109869 4.856641 7.776640 2.527725 1.805926 0.000000 5.253891 4.226656 6.214154 1.019483 3.916202 3.366079 3.359133 2.094229 2.089629 4.708294 4.533001 4.522296 2.634625 2.617835 4.812821 4.039143 4.815298 4.010164 6.917018 4.853937 5.493428 5.348371 0.000000 8.811767 4.123809 2.554923 4.626172 2.773781 2.178537 4.210581 3.443886 4.948962 3.251145 1.095590 5.186225 3.904997 6.347417 2.160733 3.429998 6.535443 6.994461 4.014764 2.568005 2.717251 4.136582 5.501705 0.000000 4.963118 4.257658 7.489024 4.605566 2.751747 4.193016 2.166329 4.930109 3.430333 3.269314 5.162567 1.097050 6.321963 3.913411 6.508901 7.007573 2.166361 3.406542 8.864293 2.540342 4.011177 2.748432 5.483244 5.101743 0.000000 7.640113 5.052137 4.664792 2.691540 4.737696 3.452892 4.910654 2.178874 4.078581 5.486786 3.906591 6.273531 1.096984 4.961927 3.433074 2.170188 6.901561 6.309089 4.958723 5.533174 5.858917 6.434072 2.432646 5.001878 7.031502 0.000000 2.903516 5.176249 8.298779 2.694569 4.750543 4.928359 3.466100 4.089537 2.192587 5.518072 6.290485 3.911157 4.977659 1.094866 6.904043 6.342877 3.450488 2.172786 9.159068 5.544171 6.542331 5.709324 2.430485 7.063171 5.008181 4.824804 0.000000 9.773221 5.932514 2.799579 4.620732 5.468299 3.943338 6.227463 3.443562 5.871846 6.093598 3.449510 7.604349 2.166900 7.024362 2.194447 1.093605 8.540604 8.252281 2.595425 5.966853 6.007925 7.176968 4.732947 4.342899 8.093210 2.482763 7.104369 0.000000 2.933810 5.779763 9.540955 5.338818 4.745648 5.974461 3.464993 6.208096 3.936938 5.277960 7.184336 2.192122 7.571904 3.451259 8.392991 8.565350 1.092499 2.181545 10.814035 4.841896 6.227035 4.705349 5.890901 7.353133 2.511675 7.989426 4.347584 9.593317 0.000000 7.156228 0.992166 5.077051 3.149525 2.686173 2.581264 3.380273 2.783090 3.522113 2.008909 3.288616 4.500880 3.582466 4.694413 4.000936 4.120273 5.481219 5.520093 6.117197 3.647300 2.419630 2.874449 3.812654 3.796191 4.887311 4.240703 5.210229 5.019096 6.416947 0.000000 11.710441 6.793201 2.133762 6.535192 6.530535 5.142393 7.662961 5.197637 7.644118 6.818093 4.091643 8.975736 4.227312 8.939756 2.774308 2.873715 10.112463 10.059520 1.107973 6.817185 6.341929 7.903910 6.833910 4.512231 9.230457 4.755364 9.173398 2.381325 11.110743 5.915283 0.000000 11.493132 7.446023 2.133484 6.512999 6.565671 5.144837 7.581767 5.193443 7.559810 7.233289 4.092165 8.835377 4.225706 8.802468 2.775823 2.881233 9.928457 9.880059 1.107885 6.689726 6.851752 8.290184 6.811419 4.513721 9.092826 4.747690 9.038515 2.395971 10.900111 6.629099 1.809935 0.000000 12.500688 7.662558 2.047940 7.521379 6.981117 5.732036 8.235002 6.122079 8.455429 7.358822 4.433517 9.422704 5.368080 9.800451 3.329453 3.964714 10.652102 10.786359 1.099867 6.981415 6.725658 8.378855 7.964973 4.484356 9.505495 6.055362 10.165837 3.688987 11.573632 6.910187 1.804200 1.804293 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8819314 0.1567689 0.1445715</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= 212 214 214 214 214 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="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= 9357 LenP2D= 30581.</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= 4.25D-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= 212 212 212 213 213 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">-1243.83665001083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1243.91456493685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077914926015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.10221264903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187647712178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.10827530538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006062656355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.12961871522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021343409839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13203826302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002419547797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13216258833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124325317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13218322096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020632629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13218594900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002728040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211265513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073293868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211303962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000384487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211283170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000207917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211332094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211332494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211332605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211332613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211332619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.13211332613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1244.13211333</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">1.239831360810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.885596660593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919196736014e+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">-1.68667848e+00 -9.38501847e-01 -3.55305468e-01</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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040322944 -0.019689104 0.000832929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011365597 -0.006712555 0.020377307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008827251 0.007118617 -0.004395973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003004499 0.006776467 -0.014408439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647394 0.009883481 -0.010379438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006736462 -0.002450055 -0.001973747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004637818 -0.004249054 -0.000965949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008885163 -0.004925901 0.010199095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003469201 -0.003745529 0.009244528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000360506 0.015198974 -0.004287754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054645 -0.007379369 0.002473803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001183029 0.001398925 -0.002532930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013593 -0.002193336 0.002060926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004946118 0.002404595 0.000387995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610216 0.012889144 -0.004540130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005447614 -0.003760401 0.000595355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003357378 0.009127018 -0.004242335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019220699 0.007204052 -0.000071593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002918247 0.012919018 -0.006066757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320697 -0.001858892 0.009444936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003159183 0.002830577 -0.007556105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003627477 0.000453649 -0.005387361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693137 -0.000741652 0.002402107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974921 0.002597020 -0.001588152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266934 0.003027389 -0.001579880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001854366 -0.004189530 0.002069660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405396 -0.004502159 0.002034688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004347013 -0.003279687 0.000446179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003517564 0.000755422 -0.001092319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004106890 -0.006555917 0.002526059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004018251 -0.004489583 0.007271886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002621051 -0.008792983 -0.002510940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006609827 -0.005068641 0.001212347</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040322944</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007559745</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14629267054</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14632249628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029825733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14632202890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000467379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14632265869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000629789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14632268623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14632269520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14632269545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14632269546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14632269548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1244.14632270</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">1.239007622566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.848900968514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.901355802220e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-100.696695 -18.796049 -18.754233 -14.038441 -9.967626 -9.963357 -9.960343 -9.957370 -9.955826 -9.945158 -9.925668 -9.925524 -9.919179 -9.917729 -9.917597 -9.915594 -9.913167 -9.911169 -9.909266 -9.175744 -7.001448 -6.987779 -6.987501 -0.971320 -0.923930 -0.889800 -0.803447 -0.784513 -0.762620 -0.727463 -0.702413 -0.678708 -0.674575 -0.642897 -0.635050 -0.592358 -0.569555 -0.566932 -0.549909 -0.506566 -0.495886 -0.489204 -0.464999 -0.451359 -0.437469 -0.427396 -0.425563 -0.417141 -0.406768 -0.398946 -0.395791 -0.393642 -0.378955 -0.372530 -0.363219 -0.358868 -0.357384 -0.344680 -0.335585 -0.321787 -0.310653 -0.308950 -0.286556 -0.285734 -0.274353 -0.263647 -0.260739 -0.235275 -0.223917 -0.217744 -0.206719 -0.165672 -0.054290 -0.042712 -0.040863 -0.011748 -0.006453 0.037565 0.048876 0.051498 0.083536 0.084600 0.088137 0.092453 0.104185 0.110657 0.122506 0.124840 0.133173 0.138440 0.141078 0.151853 0.160677 0.162999 0.172585 0.173935 0.178645 0.188196 0.193129 0.198590 0.211649 0.220661 0.226149 0.236063 0.249524 0.251983 0.261039 0.271223 0.279678 0.286811 0.291303 0.296616 0.300847 0.305320 0.306986 0.317826 0.325921 0.331087 0.337086 0.344956 0.351695 0.361284 0.363923 0.366792 0.368468 0.375412 0.381525 0.389335 0.394730 0.407429 0.409417 0.415167 0.418110 0.426015 0.441012 0.451262 0.453673 0.463640 0.473760 0.479661 0.489536 0.495994 0.520313 0.523866 0.537120 0.555570 0.569224 0.575366 0.606812 0.608805 0.621261 0.628310 0.639926 0.658600 0.666874 0.683913 0.695931 0.704495 0.716076 0.721279 0.748157 0.757754 0.785868 0.791855 0.799495 0.810265 0.827436 0.833619 0.859616 0.886577 0.902228 0.923755 0.933574 0.943391 0.959397 0.974705 0.984060 0.993125 1.005376 1.027181 1.036050 1.039575 1.058739 1.070182 1.090661 1.102108 1.105791 1.117996 1.143287 1.151905 1.172298 1.187854 1.203222 1.231570 1.262049 1.304993 1.336606 1.420737 1.441765 1.457935 1.512388 1.692268 1.790541 5.881439 5.914290 5.917515 8.820476 22.269344 22.373700 22.507551 22.516772 22.538003 22.571366 22.580853 22.587554 22.660873 22.670780 22.693019 22.706989 22.732085 22.784861 22.787058 31.533843 41.497096 41.557016 217.723325</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">137.016892 29.116547 29.118634 22.044870 15.956617 15.956547 15.954918 15.954891 15.958324 15.959252 15.954882 15.955575 15.954541 15.953960 15.954753 15.953618 15.954610 15.953252 15.954781 21.398057 20.479107 20.497490 20.497439 2.536253 2.511801 1.852135 1.887017 1.645945 2.055802 1.807732 1.668439 1.736242 1.795765 1.752750 1.678461 1.489699 1.629733 1.618425 1.544004 1.618664 1.283264 1.490750 1.671266 1.528771 1.344780 1.430616 1.419218 1.174143 1.181075 1.425752 1.367540 1.271903 1.376390 1.462641 1.331362 1.764319 1.372090 1.094820 1.420863 1.376282 1.630255 1.667144 1.889330 1.901842 2.004184 2.378824 1.608307 1.294406 1.612944 1.924381 1.797227 1.678697 1.381862 1.545249 1.545126 2.443113 1.975036 1.831143 1.434123 1.426612 1.383796 1.220047 1.631617 1.674192 1.560174 1.403530 1.489529 1.281827 1.401642 1.372814 1.456742 1.353382 1.418187 1.194592 1.827072 1.534582 1.802301 1.689228 1.629874 1.432581 1.370130 1.082478 1.142177 1.550971 1.617389 1.617482 1.534631 1.480042 1.264797 1.272934 1.569199 1.822303 1.654958 1.714185 1.933280 1.797177 1.721704 1.447117 1.671582 1.807368 1.957375 1.823136 1.839414 1.581446 1.986656 1.816659 1.946524 1.942696 1.856796 2.136351 1.906232 2.078171 2.098544 1.790060 2.113320 2.205913 2.006873 2.153554 1.801100 1.941270 1.884851 1.913036 2.220023 2.431780 2.039842 2.079763 2.360648 1.688741 2.588188 2.495138 3.168097 2.621253 2.717695 2.887682 2.317100 2.646633 2.397821 2.787443 2.470723 2.512248 2.501800 2.490564 2.615798 2.716196 2.653309 2.561477 2.789227 2.916943 2.875313 2.801698 2.713385 2.774960 2.813724 2.864735 2.887188 2.993662 2.744268 2.823277 2.899975 2.969659 2.797045 2.575500 2.667181 2.900384 2.788080 2.966777 2.962731 3.249596 2.963638 2.892647 2.755261 2.861112 2.728062 2.862504 2.812213 2.784650 2.791164 3.073077 3.055540 3.080529 4.024923 4.752510 5.387627 16.519431 16.516797 16.579302 34.864319 57.408628 57.407768 57.391095 57.408935 57.406214 57.400085 57.399244 57.409048 57.405796 57.400529 57.396935 57.400791 57.393757 57.384798 57.385528 80.070356 105.850608 105.841234 561.928796</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.239007622566D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2510.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T14:25:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.023836 -0.415889 -0.261322 -0.477046 -0.454298 0.435061 0.462541 0.166530 0.208240 -0.333907 -0.572442 -0.404597 -0.420455 -0.401729 0.321316 -0.374957 -0.270069 -0.130710 -0.539502 0.228965 0.209677 0.212672 0.285733 0.271551 0.242731 0.233108 0.256750 0.250136 0.254081 0.353383 0.221797 0.221657 0.244828</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="67">-9.96336 -9.96034 -9.95737 -9.95583 -9.94516 -9.92567 -9.92552 -9.91918 -9.91773 -9.91760 -9.91559 -9.91317 -9.91117 -9.90927 -9.17574 -7.00145 -6.98778 -6.98750 -0.97132 -0.92393 -0.88980 -0.80345 -0.78451 -0.76262 -0.72746 -0.70241 -0.67871 -0.67458 -0.64290 -0.63505 -0.59236 -0.56956 -0.56693 -0.54991 -0.50657 -0.49589 -0.48920 -0.46500 -0.45136 -0.43747 -0.42740 -0.42556 -0.41714 -0.40677 -0.39895 -0.39579 -0.39364 -0.37895 -0.37253 -0.36322 -0.35887 -0.35738 -0.34468 -0.33559 -0.32179 -0.31065 -0.30895 -0.28656 -0.28573 -0.27435 -0.26365 -0.26074 -0.23528 -0.22392 -0.21774 -0.20672 -0.16567</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05429 -0.04271 -0.04086 -0.01175 -0.00645 0.03757 0.04888 0.05150 0.08354 0.08460 0.08814 0.09245 0.10418 0.11066 0.12251 0.12484 0.13317 0.13844 0.14108 0.15185 0.16068 0.16300 0.17259 0.17394 0.17864 0.18820 0.19313 0.19859 0.21165 0.22066 0.22615 0.23606 0.24952 0.25198 0.26104 0.27122 0.27968 0.28681 0.29130 0.29662 0.30085 0.30532 0.30699 0.31783 0.32592 0.33109 0.33709 0.34496 0.35169 0.36128 0.36392 0.36679 0.36847 0.37541 0.38152 0.38933 0.39473 0.40743 0.40942 0.41517 0.41811 0.42602 0.44101 0.45126 0.45367 0.46364 0.47376 0.47966 0.48954 0.49599 0.52031 0.52387 0.53712 0.55557 0.56922 0.57537 0.60681 0.60880 0.62126 0.62831 0.63993 0.65860 0.66687 0.68391 0.69593 0.70449 0.71608 0.72128 0.74816 0.75775 0.78587 0.79186 0.79950 0.81027 0.82744 0.83362 0.85962 0.88658 0.90223 0.92375 0.93357 0.94339 0.95940 0.97471 0.98406 0.99312 1.00538 1.02718 1.03605 1.03957 1.05874 1.07018 1.09066 1.10211 1.10579 1.11800 1.14329 1.15191 1.17230 1.18785 1.20322 1.23157 1.26205 1.30499 1.33661 1.42074 1.44176 1.45794 1.51239 1.69227 1.79054 5.88144 5.91429 5.91751 8.82048 22.26934 22.37370 22.50755 22.51677 22.53800 22.57137 22.58085 22.58755 22.66087 22.67078 22.69302 22.70699 22.73209 22.78486 22.78706 31.53384 41.49710 41.55702 217.72332</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"
                               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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="226">-100.69670 -18.79605 -18.75423 -14.03844 -9.96763 -9.96336 -9.96034 -9.95737 -9.95583 -9.94516 -9.92567 -9.92552 -9.91918 -9.91773 -9.91760 -9.91559 -9.91317 -9.91117 -9.90927 -9.17574 -7.00145 -6.98778 -6.98750 -0.97132 -0.92393 -0.88980 -0.80345 -0.78451 -0.76262 -0.72746 -0.70241 -0.67871 -0.67458 -0.64290 -0.63505 -0.59236 -0.56956 -0.56693 -0.54991 -0.50657 -0.49589 -0.48920 -0.46500 -0.45136 -0.43747 -0.42740 -0.42556 -0.41714 -0.40677 -0.39895 -0.39579 -0.39364 -0.37895 -0.37253 -0.36322 -0.35887 -0.35738 -0.34468 -0.33559 -0.32179 -0.31065 -0.30895 -0.28656 -0.28573 -0.27435 -0.26365 -0.26074 -0.23528 -0.22392 -0.21774 -0.20672 -0.16567 -0.05429 -0.04271 -0.04086 -0.01175 -0.00645 0.03757 0.04888 0.05150 0.08354 0.08460 0.08814 0.09245 0.10418 0.11066 0.12251 0.12484 0.13317 0.13844 0.14108 0.15185 0.16068 0.16300 0.17259 0.17394 0.17864 0.18820 0.19313 0.19859 0.21165 0.22066 0.22615 0.23606 0.24952 0.25198 0.26104 0.27122 0.27968 0.28681 0.29130 0.29662 0.30085 0.30532 0.30699 0.31783 0.32592 0.33109 0.33709 0.34496 0.35169 0.36128 0.36392 0.36679 0.36847 0.37541 0.38152 0.38933 0.39473 0.40743 0.40942 0.41517 0.41811 0.42602 0.44101 0.45126 0.45367 0.46364 0.47376 0.47966 0.48954 0.49599 0.52031 0.52387 0.53712 0.55557 0.56922 0.57537 0.60681 0.60880 0.62126 0.62831 0.63993 0.65860 0.66687 0.68391 0.69593 0.70449 0.71608 0.72128 0.74816 0.75775 0.78587 0.79186 0.79950 0.81027 0.82744 0.83362 0.85962 0.88658 0.90223 0.92375 0.93357 0.94339 0.95940 0.97471 0.98406 0.99312 1.00538 1.02718 1.03605 1.03957 1.05874 1.07018 1.09066 1.10211 1.10579 1.11800 1.14329 1.15191 1.17230 1.18785 1.20322 1.23157 1.26205 1.30499 1.33661 1.42074 1.44176 1.45794 1.51239 1.69227 1.79054 5.88144 5.91429 5.91751 8.82048 22.26934 22.37370 22.50755 22.51677 22.53800 22.57137 22.58085 22.58755 22.66087 22.67078 22.69302 22.70699 22.73209 22.78486 22.78706 31.53384 41.49710 41.55702 217.72332</array>
                        <matrix cols="226"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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 1.22403 0.97455 1.01038 1.08675 0.92856 1.78588 1.79912 1.80261 0.22866 0.22774 0.22782 0.70811 0.87555 0.91618 0.64688 0.90204 0.98257 1.13236 0.85948 0.94812 0.90397 1.18597 1.17766 1.07278 0.39450 0.38632 0.35909 1.13233 0.85936 0.94489 0.90286 0.95714 1.18208 1.28992 0.15369 0.38114 0.46392 1.15902 0.83123 0.81102 0.76396 0.95802 1.02760 1.15823 0.12438 0.23688 0.40909 1.17427 0.81394 0.71541 0.71151 0.86493 0.87536 0.90370 0.08418 0.08807 0.18010 1.17432 0.81391 0.74590 0.39565 0.91187 0.87987 0.81177 -0.10649 -0.18537 0.18025 1.17430 0.81393 0.74815 0.38822 0.90301 0.87709 0.82992 -0.12949 -0.14084 0.12249 1.17432 0.81394 0.75618 0.34528 0.84034 0.91712 0.83515 0.01521 -0.06926 0.16520 1.17436 0.81388 0.76200 0.34615 0.86886 0.89946 0.81254 -0.04465 -0.03103 0.15057 1.17447 0.81411 0.74354 0.63070 0.97064 0.86595 0.72867 0.23211 0.12132 0.05606 1.17430 0.81400 0.74439 0.58646 0.91015 0.91377 0.81628 0.11203 0.24349 0.24243 1.17437 0.81404 0.75172 0.55743 0.91041 0.90494 0.80212 0.02699 0.22592 0.23411 1.17431 0.81408 0.74233 0.56107 0.90700 0.90287 0.82231 0.08619 0.16311 0.25165 1.17427 0.81408 0.74149 0.54402 0.89182 0.91294 0.84475 0.02753 0.20304 0.24106 1.17443 0.81401 0.77102 0.32258 0.79093 0.91311 0.83410 -0.05843 -0.03242 0.15989 1.17431 0.81412 0.74514 0.55103 0.92830 0.89116 0.81690 0.08717 0.10774 0.23661 1.17434 0.81412 0.74726 0.53005 0.93138 0.87604 0.82231 0.13977 0.03943 0.20628 1.17451 0.81396 0.75044 0.65894 0.77973 0.89486 0.85485 -0.05361 0.01413 0.18947 1.17435 0.81432 0.74812 0.68647 0.78616 0.88890 0.96025 0.12228 0.16616 0.18970 0.51214 0.25679 0.51531 0.28728 0.51654 0.25649 0.49787 0.20610 0.51206 0.22666 0.51616 0.24881 0.51512 0.25787 0.51142 0.23671 0.51526 0.24015 0.51187 0.23439 0.48656 0.16569 0.51186 0.26952 0.51171 0.26829 0.51287 0.24123</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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.071254 -0.420252 -0.267329 -0.479422 -0.411470 0.378329 0.413218 0.206511 0.247854 -0.337570 -0.557292 -0.402042 -0.424926 -0.395011 0.310784 -0.352481 -0.280968 -0.077257 -0.536696 0.231072 0.197412 0.226972 0.296031 0.261281 0.235031 0.227014 0.251872 0.244589 0.253736 0.347754 0.218617 0.219994 0.245899</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.88786577e+00 -7.03892461e-01 -2.11502413e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.7985 -1.7891 -0.5376</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1493</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.4641 -106.9584 -125.0186</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.7454 -4.8141 -11.9078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3496 8.8553 -9.2049 10.7454 -4.8141 -11.9078</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-305.4185 12.4921 -7.6026 -32.7584 -2.1505 -1.9519 -37.9766 -4.5209 -2.4117 -15.5684</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7287.0183 -1170.0583 -540.2771 495.2660 31.2864 147.1230 -63.4562 28.5729 -31.5371 -1471.3514 -1402.4312 -310.6705 -33.8939 6.7721 42.8320</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1244.1463227</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.987E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.751E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2599088,6.583717,-6.8436257,7.9889473,-3.579192,-8.8531878</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8878658 -0.7038925 -0.2115024</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="5.68372229"
                        y3="-1.35673252"
                        z3="-0.18211864">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043458 -0.000018930 -0.000008704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000078824 0.000022812 0.000053759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000094057 0.000053521 -0.000003597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000049464 0.000015709 0.000057697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009961 0.000113869 0.000048075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069640 -0.000066680 0.000006711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000067958 -0.000076049 0.000003842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000068636 0.000003437 -0.000027263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009163 0.000021701 -0.000025211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000033078 -0.000023784 -0.000091392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000075051 -0.000060782 0.000037515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000044502 -0.000012838 0.000019957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000051293 0.000022626 -0.000002102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034927 0.000041474 -0.000008361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000104895 0.000023567 -0.000014450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000045864 -0.000039396 0.000038373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000028987 0.000043059 -0.000029773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000085345 -0.000006047 0.000003697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003096 0.000027345 -0.000016083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010486 0.000001003 -0.000012743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004030 0.000004791 0.000003962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004357 -0.000005965 0.000020640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004725 -0.000028346 -0.000049117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003609 0.000013974 -0.000002640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007644 0.000005533 -0.000007401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000597 -0.000001450 -0.000000356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001942 -0.000007201 -0.000005143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000024083 -0.000013341 -0.000002432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000247 0.000008560 0.000001139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000045196 -0.000028458 -0.000020846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002436 -0.000016592 0.000012116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001868 -0.000015617 0.000010616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005822 -0.000001504 0.000009517</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.17309756"
                        y3="1.7953744"
                        z3="2.12369178"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.68571358"
                        y3="0.4082939"
                        z3="-0.67696142"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.52272676"
                        y3="-1.33989982"
                        z3="0.62875384"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.14836845"
                        y3="1.35611506"
                        z3="-0.36736047"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01532053"
                        y3="0.37704965"
                        z3="-0.21196827"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49801506"
                        y3="0.6473505"
                        z3="-0.40959707"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.79349775"
                        y3="-0.91379696"
                        z3="0.3581519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65137351"
                        y3="-0.64966499"
                        z3="0.16244685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1028353"
                        y3="2.4072288"
                        z3="0.79779321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.32956266"
                        y3="0.75813853"
                        z3="-0.54360501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63948407"
                        y3="1.28825594"
                        z3="-0.93467272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8955878"
                        y3="-1.76793407"
                        z3="0.60743744"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93334158"
                        y3="-1.25773603"
                        z3="0.23302511"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.42904294"
                        y3="-0.09949208"
                        z3="-0.30032668"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.21125996"
                        y3="-1.36839924"
                        z3="0.2911382"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.92504897"
                        y3="0.70215477"
                        z3="-0.88349038"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.03901164"
                        y3="-0.56587232"
                        z3="-0.28237854"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.85110274"
                        y3="-0.44562952"
                        z3="-0.44421783"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.01454007"
                        y3="1.94020795"
                        z3="-1.30058606"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8202046"
                        y3="3.017667"
                        z3="0.69018157"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.9842429"
                        y3="3.06774888"
                        z3="0.74336203"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65542725"
                        y3="-2.26211211"
                        z3="1.04259047"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.52690006"
                        y3="1.73773235"
                        z3="-0.99279579"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.53037406"
                        y3="2.28109086"
                        z3="-1.38842749"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.72571079"
                        y3="-2.76005654"
                        z3="1.04356777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.05808308"
                        y3="-2.25118289"
                        z3="0.67600852"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.041185"
                        y3="-2.05018422"
                        z3="0.49696829"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.80152852"
                        y3="1.21318579"
                        z3="-1.28868888"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.57672761"
                        y3="1.15153124"
                        z3="2.21099281"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.97821747"
                        y3="-0.67173624"
                        z3="0.63296482"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.77910621"
                        y3="-1.39217519"
                        z3="-1.01542418"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.71178137"
                        y3="0.13767713"
                        z3="-0.80295716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.61899999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14ClNO2/c1-19-10-3-5-14-12(7-10)13(8-18)11-4-2-9(16)6-15(11)17-14/h2-7,13,17-18H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,16,12,13,14,11,10,18,15,7,6,5,8,9,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:33ClOONCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s2s5;s6;s7;s8;s9;s3s11;s13s15;s12;s1s14s17;s3;s5;s10;s10;s4;s11;s12;s13;s14;s16;s17;s2;s19;s19;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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14ClNO2)]</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="5.68372"
                        y3="-1.35673"
                        z3="-0.18212"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1731"
                        y3="1.79537"
                        z3="2.12369"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.68571"
                        y3="0.40829"
                        z3="-0.67696"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.52273"
                        y3="-1.3399"
                        z3="0.62875"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.14837"
                        y3="1.35612"
                        z3="-0.36736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01532"
                        y3="0.37705"
                        z3="-0.21197"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49802"
                        y3="0.64735"
                        z3="-0.4096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7935"
                        y3="-0.9138"
                        z3="0.35815"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.65137"
                        y3="-0.64967"
                        z3="0.16245"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.10284"
                        y3="2.40723"
                        z3="0.79779"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.32956"
                        y3="0.75814"
                        z3="-0.54361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63948"
                        y3="1.28826"
                        z3="-0.93467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.89559"
                        y3="-1.76793"
                        z3="0.60744"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93334"
                        y3="-1.25774"
                        z3="0.23303"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.42904"
                        y3="-0.09949"
                        z3="-0.30033"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.21126"
                        y3="-1.3684"
                        z3="0.29114"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.92505"
                        y3="0.70216"
                        z3="-0.88349"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.03901"
                        y3="-0.56587"
                        z3="-0.28238"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.8511"
                        y3="-0.44563"
                        z3="-0.44422"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.01454"
                        y3="1.94021"
                        z3="-1.30059"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.82021"
                        y3="3.01767"
                        z3="0.69018"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.98424"
                        y3="3.06775"
                        z3="0.74336"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65543"
                        y3="-2.26211"
                        z3="1.04259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.5269"
                        y3="1.73773"
                        z3="-0.9928"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.53037"
                        y3="2.28109"
                        z3="-1.38843"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.72571"
                        y3="-2.76006"
                        z3="1.04357"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.05808"
                        y3="-2.25118"
                        z3="0.67601"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.04118"
                        y3="-2.05018"
                        z3="0.49697"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.80153"
                        y3="1.21319"
                        z3="-1.28869"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.57673"
                        y3="1.15153"
                        z3="2.21099"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.97822"
                        y3="-0.67174"
                        z3="0.63297"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.77911"
                        y3="-1.39218"
                        z3="-1.01542"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.71178"
                        y3="0.13768"
                        z3="-0.80296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C15H14ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.61899999999986</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/C15H14ClNO2/c1-19-10-3-5-14-12(7-10)13(8-18)11-4-2-9(16)6-15(11)17-14/h2-7,13,17-18H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,16,12,13,14,11,10,18,15,7,6,5,8,9,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:33ClOONCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s2s5;s6;s7;s8;s9;s3s11;s13s15;s12;s1s14s17;s3;s5;s10;s10;s4;s11;s12;s13;s14;s16;s17;s2;s19;s19;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-13914.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=000291945-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">000291945</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000293 0.000061 0.009844 0.002650</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">-1.021981e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1464.3911799775</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">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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="5.683722"
                                 y3="-1.356733"
                                 z3="-0.182119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.173098"
                                 y3="1.795374"
                                 z3="2.123692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.685714"
                                 y3="0.408294"
                                 z3="-0.676961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.522727"
                                 y3="-1.3399"
                                 z3="0.628754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.148368"
                                 y3="1.356115"
                                 z3="-0.36736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.015321"
                                 y3="0.37705"
                                 z3="-0.211968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.498015"
                                 y3="0.647351"
                                 z3="-0.409597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.793498"
                                 y3="-0.913797"
                                 z3="0.358152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.651374"
                                 y3="-0.649665"
                                 z3="0.162447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.102835"
                                 y3="2.407229"
                                 z3="0.797793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.329563"
                                 y3="0.758139"
                                 z3="-0.543605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.639484"
                                 y3="1.288256"
                                 z3="-0.934673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.895588"
                                 y3="-1.767934"
                                 z3="0.607437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.933342"
                                 y3="-1.257736"
                                 z3="0.233025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.429043"
                                 y3="-0.099492"
                                 z3="-0.300327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.21126"
                                 y3="-1.368399"
                                 z3="0.291138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.925049"
                                 y3="0.702155"
                                 z3="-0.88349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.039012"
                                 y3="-0.565872"
                                 z3="-0.282379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.851103"
                                 y3="-0.44563"
                                 z3="-0.444218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.01454"
                                 y3="1.940208"
                                 z3="-1.300586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.820205"
                                 y3="3.017667"
                                 z3="0.690182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.984243"
                                 y3="3.067749"
                                 z3="0.743362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.655427"
                                 y3="-2.262112"
                                 z3="1.04259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.5269"
                                 y3="1.737732"
                                 z3="-0.992796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.530374"
                                 y3="2.281091"
                                 z3="-1.388427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.725711"
                                 y3="-2.760057"
                                 z3="1.043568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.058083"
                                 y3="-2.251183"
                                 z3="0.676009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.041185"
                                 y3="-2.050184"
                                 z3="0.496968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.801529"
                                 y3="1.213186"
                                 z3="-1.288689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.576728"
                                 y3="1.151531"
                                 z3="2.210993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.978217"
                                 y3="-0.671736"
                                 z3="0.632965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.779106"
                                 y3="-1.392175"
                                 z3="-1.015424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.711781"
                                 y3="0.137677"
                                 z3="-0.802957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.61899999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14ClNO2/c1-19-10-3-5-14-12(7-10)13(8-18)11-4-2-9(16)6-15(11)17-14/h2-7,13,17-18H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,16,12,13,14,11,10,18,15,7,6,5,8,9,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:33ClOONCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s2s5;s6;s7;s8;s9;s3s11;s13s15;s12;s1s14s17;s3;s5;s10;s10;s4;s11;s12;s13;s14;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.754222 0.000000 10.530213 5.777171 0.000000 5.224334 3.490992 5.647029 0.000000 6.167171 2.529605 4.935845 2.898428 0.000000 6.919832 2.979814 3.699862 2.453635 1.528688 0.000000 4.646315 3.080733 6.194121 2.445102 1.525017 2.535543 0.000000 6.514788 3.375062 4.238954 1.409694 2.562417 1.428471 2.877091 0.000000 4.108345 3.465544 6.479396 1.402751 2.561811 2.881942 1.425834 2.466874 0.000000 6.802495 1.461955 5.394520 3.774369 1.569871 2.528145 2.549802 3.467839 3.485145 0.000000 8.295547 3.801795 2.385712 3.729846 2.555148 1.407993 3.831525 2.442955 4.281154 3.230388 0.000000 4.102400 3.961543 7.382362 3.719162 2.555799 3.835388 1.410466 4.278528 2.436303 3.269270 5.012523 0.000000 7.631410 4.390405 3.764366 2.455996 3.858454 2.459116 4.287715 1.416438 3.745595 4.632701 2.809676 5.682014 0.000000 2.783296 4.529354 7.851990 2.444262 3.866363 4.296799 2.470320 3.744768 1.420624 4.665051 5.689031 2.816371 4.870221 0.000000 9.199843 4.737278 1.406742 4.244796 3.862791 2.461900 4.984538 2.835980 5.131032 4.468073 1.415476 6.257416 2.441151 6.488909 0.000000 8.907571 4.982127 2.503571 3.749327 4.375351 2.849887 5.170256 2.461042 4.917148 5.049286 2.448744 6.541531 1.410910 6.145873 1.416822 0.000000 2.797118 4.931066 8.618251 4.246489 3.867476 4.996388 2.473474 5.139811 2.844468 4.510356 6.264090 1.413793 6.496462 2.463993 7.420606 7.522888 0.000000 1.827727 5.129323 8.787806 3.713966 4.340319 5.142017 2.818645 4.887176 2.430166 5.049712 6.509992 2.412873 6.120147 1.402435 7.482625 7.317063 1.407911 0.000000 11.573720 6.921507 1.463382 6.525082 6.264650 4.910757 7.430030 5.142212 7.529730 6.717944 3.722926 8.679687 4.301228 8.847861 2.450896 2.891543 9.853097 9.892170 0.000000 6.652850 3.431005 4.982776 3.839234 1.109047 2.165448 2.160102 3.398482 3.395163 2.151534 2.732238 2.729334 4.586879 4.593279 4.125428 4.887356 4.122963 4.849078 6.389942 0.000000 7.886530 2.129695 4.860048 4.560223 2.194831 2.797285 3.493144 3.945550 4.453822 1.111853 2.984269 4.195291 4.905637 5.707642 4.183757 5.011383 5.509580 6.115523 6.212184 2.412649 0.000000 6.520557 2.045044 6.421716 4.433227 2.205013 3.485796 2.729762 4.377380 3.821216 1.102783 4.239327 2.953340 5.629896 4.771714 5.531527 6.122594 4.109869 4.856641 7.776640 2.527725 1.805926 0.000000 5.253891 4.226655 6.214154 1.019482 3.916202 3.366079 3.359133 2.094228 2.089629 4.708294 4.533001 4.522296 2.634625 2.617836 4.812821 4.039142 4.815298 4.010165 6.917018 4.853937 5.493428 5.348371 0.000000 8.811766 4.123810 2.554924 4.626172 2.773781 2.178536 4.210581 3.443886 4.948962 3.251145 1.095590 5.186225 3.904996 6.347417 2.160733 3.429998 6.535443 6.994461 4.014764 2.568005 2.717252 4.136583 5.501705 0.000000 4.963119 4.257658 7.489024 4.605566 2.751747 4.193016 2.166329 4.930109 3.430333 3.269314 5.162567 1.097050 6.321963 3.913411 6.508901 7.007573 2.166361 3.406542 8.864293 2.540342 4.011177 2.748432 5.483244 5.101743 0.000000 7.640113 5.052138 4.664792 2.691540 4.737696 3.452892 4.910654 2.178874 4.078582 5.486787 3.906592 6.273532 1.096985 4.961927 3.433074 2.170189 6.901562 6.309090 4.958723 5.533175 5.858918 6.434073 2.432646 5.001878 7.031503 0.000000 2.903516 5.176248 8.298779 2.694569 4.750543 4.928360 3.466100 4.089537 2.192587 5.518073 6.290485 3.911157 4.977659 1.094866 6.904043 6.342877 3.450489 2.172787 9.159068 5.544172 6.542331 5.709325 2.430485 7.063171 5.008181 4.824804 0.000000 9.773221 5.932515 2.799579 4.620732 5.468299 3.943337 6.227463 3.443562 5.871847 6.093597 3.449510 7.604348 2.166900 7.024362 2.194447 1.093605 8.540604 8.252281 2.595424 5.966853 6.007925 7.176968 4.732946 4.342898 8.093210 2.482763 7.104369 0.000000 2.933811 5.779763 9.540956 5.338818 4.745649 5.974462 3.464993 6.208097 3.936939 5.277961 7.184337 2.192123 7.571905 3.451259 8.392991 8.565350 1.092500 2.181545 10.814036 4.841897 6.227036 4.705349 5.890901 7.353134 2.511675 7.989427 4.347585 9.593318 0.000000 7.156229 0.992166 5.077051 3.149525 2.686173 2.581264 3.380273 2.783090 3.522114 2.008910 3.288616 4.500881 3.582466 4.694413 4.000936 4.120273 5.481219 5.520094 6.117197 3.647300 2.419630 2.874450 3.812654 3.796191 4.887311 4.240703 5.210229 5.019096 6.416948 0.000000 11.710440 6.793201 2.133761 6.535192 6.530534 5.142392 7.662961 5.197637 7.644118 6.818093 4.091642 8.975736 4.227311 8.939756 2.774308 2.873715 10.112462 10.059520 1.107973 6.817185 6.341928 7.903909 6.833910 4.512230 9.230457 4.755364 9.173398 2.381325 11.110743 5.915282 0.000000 11.493132 7.446022 2.133484 6.512999 6.565671 5.144837 7.581766 5.193442 7.559810 7.233288 4.092165 8.835377 4.225705 8.802468 2.775822 2.881233 9.928457 9.880059 1.107884 6.689726 6.851751 8.290183 6.811419 4.513721 9.092825 4.747690 9.038515 2.395971 10.900111 6.629098 1.809935 0.000000 12.500688 7.662558 2.047939 7.521379 6.981116 5.732035 8.235002 6.122079 8.455429 7.358822 4.433517 9.422703 5.368080 9.800451 3.329453 3.964714 10.652102 10.786359 1.099867 6.981414 6.725658 8.378855 7.964972 4.484355 9.505495 6.055362 10.165837 3.688987 11.573632 6.910186 1.804200 1.804293 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14ClNO2</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="5.472584"
                                 y3="-1.038078"
                                 z3="-0.15377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.200091"
                                 y3="1.840971"
                                 z3="2.11589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.963815"
                                 y3="0.239159"
                                 z3="-0.733117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.309714"
                                 y3="-1.267735"
                                 z3="0.611539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.182593"
                                 y3="1.412053"
                                 z3="-0.377025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.300176"
                                 y3="0.37863"
                                 z3="-0.235846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.199253"
                                 y3="0.767785"
                                 z3="-0.410179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.022733"
                                 y3="-0.902856"
                                 z3="0.331031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.408584"
                                 y3="-0.523093"
                                 z3="0.157992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.287641"
                                 y3="2.454697"
                                 z3="0.791886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.627995"
                                 y3="0.698908"
                                 z3="-0.57755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.313761"
                                 y3="1.464014"
                                 z3="-0.922576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.085483"
                                 y3="-1.809007"
                                 z3="0.567143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.717111"
                                 y3="-1.070465"
                                 z3="0.237454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.687921"
                                 y3="-0.210584"
                                 z3="-0.347435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.415732"
                                 y3="-1.470438"
                                 z3="0.240838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.625014"
                                 y3="0.938843"
                                 z3="-0.862389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.793378"
                                 y3="-0.325061"
                                 z3="-0.265384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.089658"
                                 y3="-0.669685"
                                 z3="-0.514104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.335718"
                                 y3="1.993321"
                                 z3="-1.309047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.237444"
                                 y3="3.021489"
                                 z3="0.678573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.562116"
                                 y3="3.1562"
                                 z3="0.747893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.482123"
                                 y3="-2.184501"
                                 z3="1.02283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.867364"
                                 y3="1.670105"
                                 z3="-1.024535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.161933"
                                 y3="2.452611"
                                 z3="-1.373292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.872839"
                                 y3="-2.793954"
                                 z3="1.000776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.884674"
                                 y3="-2.058889"
                                 z3="0.677536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.214371"
                                 y3="-2.191429"
                                 z3="0.436593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.479919"
                                 y3="1.492343"
                                 z3="-1.257777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.919487"
                                 y3="1.162173"
                                 z3="2.193981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.215279"
                                 y3="-0.906283"
                                 z3="0.560998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.96823"
                                 y3="-1.609258"
                                 z3="-1.088443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.973724"
                                 y3="-0.125949"
                                 z3="-0.878091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.61899999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14ClNO2/c1-19-10-3-5-14-12(7-10)13(8-18)11-4-2-9(16)6-15(11)17-14/h2-7,13,17-18H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,16,12,13,14,11,10,18,15,7,6,5,8,9,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:33ClOONCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s2s5;s6;s7;s8;s9;s3s11;s13s15;s12;s1s14s17;s3;s5;s10;s10;s4;s11;s12;s13;s14;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8819314 0.1567689 0.1445715</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= 9357 LenP2D= 30581.</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= 4.25D-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= 212 212 213 214 214 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">-1243.87140986374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1243.93969880303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068288939293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.11917694956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179478146526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.12780560245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008628652889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14400971657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016204114121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14630494139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002295224824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14643039966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125458269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14644538339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014983726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14644872111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003337721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635681193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000091909180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635721888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000406951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635699685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000222031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635745560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635746387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635746536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635746547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635746547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.14635746550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1244.14635747</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">1.239007445099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.848900676285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.901355693742e+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= 1.11D-14 1.00D-09 XBig12= 6.94D+02 1.89D+01.</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= 1.11D-14 1.00D-09 XBig12= 1.17D+02 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 7.47D-01 8.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.85D-04 2.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.06D-07 2.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.59D-11 2.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.68D-15 5.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 490 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 197.58 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">320.150 4.555 168.362 -1.495 -26.825 104.232</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">538.406 0.333 352.743 1.558 -91.636 187.511</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">PT2459S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T14:35:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-100.69670 -18.79605 -18.75423 -14.03844 -9.96763 -9.96336 -9.96035 -9.95737 -9.95583 -9.94515 -9.92567 -9.92553 -9.91918 -9.91773 -9.91760 -9.91560 -9.91317 -9.91117 -9.90927 -9.17575 -7.00145 -6.98778 -6.98750 -0.97132 -0.92393 -0.88980 -0.80345 -0.78452 -0.76262 -0.72746 -0.70241 -0.67871 -0.67458 -0.64289 -0.63505 -0.59236 -0.56955 -0.56693 -0.54991 -0.50657 -0.49589 -0.48921 -0.46500 -0.45136 -0.43747 -0.42740 -0.42556 -0.41714 -0.40677 -0.39895 -0.39579 -0.39364 -0.37895 -0.37253 -0.36322 -0.35887 -0.35738 -0.34468 -0.33559 -0.32179 -0.31065 -0.30895 -0.28656 -0.28573 -0.27435 -0.26365 -0.26074 -0.23528 -0.22392 -0.21774 -0.20672 -0.16567</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.05429 -0.04271 -0.04086 -0.01175 -0.00646 0.03756 0.04888 0.05150 0.08353 0.08460 0.08813 0.09245 0.10418 0.11066 0.12250 0.12484 0.13317 0.13844 0.14108 0.15185 0.16067 0.16300 0.17259 0.17393 0.17864 0.18819 0.19313 0.19859 0.21165 0.22065 0.22615 0.23607 0.24953 0.25198 0.26105 0.27123 0.27967 0.28682 0.29131 0.29663 0.30085 0.30533 0.30699 0.31783 0.32591 0.33109 0.33708 0.34496 0.35170 0.36128 0.36392 0.36679 0.36845 0.37541 0.38153 0.38932 0.39473 0.40742 0.40941 0.41517 0.41811 0.42599 0.44100 0.45124 0.45367 0.46364 0.47376 0.47965 0.48954 0.49600 0.52031 0.52385 0.53710 0.55557 0.56922 0.57536 0.60680 0.60879 0.62126 0.62830 0.63992 0.65858 0.66687 0.68390 0.69594 0.70448 0.71608 0.72128 0.74814 0.75776 0.78587 0.79184 0.79948 0.81024 0.82744 0.83362 0.85962 0.88658 0.90222 0.92375 0.93358 0.94341 0.95940 0.97471 0.98405 0.99312 1.00537 1.02719 1.03605 1.03957 1.05874 1.07019 1.09067 1.10212 1.10580 1.11800 1.14329 1.15192 1.17230 1.18783 1.20323 1.23158 1.26205 1.30500 1.33661 1.42073 1.44177 1.45793 1.51239 1.69228 1.79053 5.88141 5.91427 5.91751 8.82047 22.26934 22.37370 22.50755 22.51677 22.53800 22.57137 22.58085 22.58755 22.66087 22.67078 22.69302 22.70699 22.73208 22.78486 22.78705 31.53384 41.49710 41.55701 217.72332</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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.071238 -0.420268 -0.267324 -0.479454 -0.411635 0.378226 0.413223 0.206602 0.247842 -0.337368 -0.557232 -0.402022 -0.424953 -0.394977 0.310715 -0.352417 -0.280948 -0.077295 -0.536689 0.231100 0.197372 0.226936 0.296030 0.261280 0.235019 0.227019 0.251862 0.244585 0.253744 0.347751 0.218619 0.219996 0.245899</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 N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.071238 -0.072517 -0.267324 -0.183424 -0.180536 0.378226 0.413223 0.206602 0.247842 0.086940 -0.295953 -0.167003 -0.197934 -0.143115 0.310715 -0.107831 -0.027204 -0.077295 0.147824</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.85067125e+00 -7.91045759e-01 -2.31025583e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20150136e+02 4.55471843e+00 1.68362092e+02 -1.49542227e+00 -2.68253875e+01 1.04231933e+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">-8.7341 -3.3207 -0.0015 -0.0009 -0.0007 3.6694 33.5478 59.4454 72.0105</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">33.5278 59.4448 72.0104 89.9256 103.1766 123.4523 143.5705 190.9654 207.4306 218.4864 246.5753 248.8496 257.7249 315.9448 333.5398 368.3317 371.6786 391.3477 409.6894 437.4905 456.8907 490.9030 496.9874 534.2521 542.9111 578.9693 582.1143 632.0818 648.8825 682.3112 715.9325 718.7798 742.8371 782.4595 796.2635 808.9478 818.5242 841.6149 858.2565 885.6384 908.7719 912.5833 923.6644 935.9790 988.0500 1005.2725 1015.2688 1077.7696 1110.7252 1113.6516 1132.6404 1142.9470 1154.9445 1173.3897 1193.6166 1218.1371 1227.4805 1234.5036 1251.1254 1274.4914 1281.9615 1322.1363 1335.6944 1355.4048 1375.3396 1386.7509 1409.4344 1429.1278 1440.3050 1461.0417 1467.0353 1473.7826 1487.5429 1497.1534 1504.8066 1592.7902 1596.8169 1612.9251 1636.5585 2947.1235 2955.1452 2980.7104 3041.3212 3076.9320 3120.6058 3123.5616 3124.2576 3143.3393 3147.5780 3167.1409 3180.3717 3537.3980 3567.0772</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">6.0495 7.0694 4.2085 4.1629 3.9384 6.4358 5.3488 4.0876 4.1593 2.1972 1.9781 5.1774 2.2633 4.9854 5.1115 2.4204 1.8930 3.3675 4.6782 3.7697 3.2304 3.5372 1.3230 5.0719 3.9348 4.6010 4.4327 5.9457 4.9061 5.6284 4.8092 3.7617 4.7168 1.9811 1.4932 2.6143 2.8799 1.5594 3.8406 1.5316 4.5626 1.3945 4.0832 1.3588 2.1545 5.0578 3.1793 2.0864 1.7932 1.2789 1.6876 1.4137 1.1867 1.4015 2.0043 1.5004 1.3680 1.9370 2.3666 1.8866 1.6780 1.5631 1.3783 4.3020 1.2761 5.9701 4.1343 2.4431 1.4364 1.0995 1.0501 1.0970 2.5470 2.9617 3.3144 5.2098 7.0287 6.6815 7.0082 1.0682 1.0332 1.0836 1.1038 1.0959 1.0896 1.0899 1.0987 1.0916 1.0924 1.0936 1.0949 1.0655 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0040 0.0147 0.0129 0.0198 0.0247 0.0578 0.0650 0.0878 0.1054 0.0618 0.0709 0.1889 0.0886 0.2932 0.3350 0.1935 0.1541 0.3039 0.4626 0.4251 0.3973 0.5022 0.1925 0.8529 0.6833 0.9087 0.8850 1.3996 1.2171 1.5438 1.4523 1.1451 1.5335 0.7146 0.5578 1.0079 1.1368 0.6508 1.6668 0.7078 2.2201 0.6842 2.0525 0.7013 1.2392 3.0115 1.9308 1.4279 1.3035 0.9345 1.2755 1.0881 0.9326 1.1369 1.6825 1.3118 1.2144 1.7393 2.1826 1.8055 1.6248 1.6098 1.4488 4.6565 1.4222 6.7644 4.8389 2.9399 1.7557 1.3829 1.3316 1.4039 3.3207 3.9113 4.4220 7.7873 10.5594 10.2413 11.0591 5.4665 5.3163 5.6722 6.0155 6.1132 6.2519 6.2654 6.3189 6.3547 6.3764 6.4631 6.5252 7.8553 8.0728</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0085 1.2791 3.8018 4.3474 1.2074 0.6953 0.4108 0.7818 2.3161 0.9603 2.1534 3.1609 4.2685 1.4204 1.0503 66.9566 97.7641 7.0038 17.8896 2.1094 1.1835 6.0530 77.6112 20.2172 12.6290 15.3446 1.7566 2.1581 1.8730 2.2948 2.8406 0.3020 19.2518 13.4124 81.0421 3.2172 1.3977 42.0957 36.0336 10.4633 78.2483 3.7582 4.5294 0.2522 71.1565 73.5271 18.2571 31.4424 6.4056 0.4629 33.7544 10.6535 24.4712 26.1425 11.8742 26.0298 41.7546 180.8954 21.1612 20.3890 5.2662 7.7161 9.0078 68.8239 12.3731 25.8602 7.3793 38.7140 3.6981 8.8083 13.4696 120.2830 327.2230 60.5481 348.3641 8.4259 22.7818 230.7331 8.0953 55.7737 88.9774 42.7880 51.4654 26.6258 22.8962 12.4134 18.3411 3.0256 3.2322 14.5440 1.7310 2.6836 22.7040</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.57" size="3">0.000007806 -0.000004195 -0.000010442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000008955 -0.000006253 -0.000000033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000003748 -0.000054741 -0.000000473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000036976 0.000010063 -0.000001722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000005265 0.000021450 0.000008008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000039717 -0.000005598 -0.000027894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000020611 -0.000014117 0.000008492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000016683 -0.000003400 0.000018792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000005295 -0.000000689 0.000012018</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.173098"
                        y3="1.795374"
                        z3="2.123692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.685714"
                        y3="0.408294"
                        z3="-0.676961"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.522727"
                        y3="-1.3399"
                        z3="0.628754"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.148368"
                        y3="1.356115"
                        z3="-0.36736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.015321"
                        y3="0.37705"
                        z3="-0.211968"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.498015"
                        y3="0.647351"
                        z3="-0.409597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.793498"
                        y3="-0.913797"
                        z3="0.358152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.651374"
                        y3="-0.649665"
                        z3="0.162447"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.102835"
                        y3="2.407229"
                        z3="0.797793"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.329563"
                        y3="0.758139"
                        z3="-0.543605"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.639484"
                        y3="1.288256"
                        z3="-0.934673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.895588"
                        y3="-1.767934"
                        z3="0.607437"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.933342"
                        y3="-1.257736"
                        z3="0.233025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.429043"
                        y3="-0.099492"
                        z3="-0.300327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.21126"
                        y3="-1.368399"
                        z3="0.291138"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.925049"
                        y3="0.702155"
                        z3="-0.88349"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.039012"
                        y3="-0.565872"
                        z3="-0.282379"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.851103"
                        y3="-0.44563"
                        z3="-0.444218"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.01454"
                        y3="1.940208"
                        z3="-1.300586"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.820205"
                        y3="3.017667"
                        z3="0.690182"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.984243"
                        y3="3.067749"
                        z3="0.743362"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.655427"
                        y3="-2.262112"
                        z3="1.04259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.5269"
                        y3="1.737732"
                        z3="-0.992796"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.530374"
                        y3="2.281091"
                        z3="-1.388427"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.725711"
                        y3="-2.760057"
                        z3="1.043568"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.058083"
                        y3="-2.251183"
                        z3="0.676009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.041185"
                        y3="-2.050184"
                        z3="0.496968"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.801529"
                        y3="1.213186"
                        z3="-1.288689"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.576728"
                        y3="1.151531"
                        z3="2.210993"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.978217"
                        y3="-0.671736"
                        z3="0.632965"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.779106"
                        y3="-1.392175"
                        z3="-1.015424"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.711781"
                        y3="0.137677"
                        z3="-0.802957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.61899999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14ClNO2/c1-19-10-3-5-14-12(7-10)13(8-18)11-4-2-9(16)6-15(11)17-14/h2-7,13,17-18H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,16,12,13,14,11,10,18,15,7,6,5,8,9,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:33ClOONCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s2s5;s6;s7;s8;s9;s3s11;s13s15;s12;s1s14s17;s3;s5;s10;s10;s4;s11;s12;s13;s14;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
