<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250461</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-Feb-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="4.8457"
                        y3="0.39724"
                        z3="-0.09049"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.79293"
                        y3="0.82694"
                        z3="0.19662"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.97295"
                        y3="1.38512"
                        z3="0.31433"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.05759"
                        y3="-0.38284"
                        z3="0.09966"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3870"
                        y3="-0.19359"
                        z3="0.05304"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.30048"
                        y3="-1.01386"
                        z3="0.15311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.87007"
                        y3="-1.4617"
                        z3="0.07134"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.18436"
                        y3="0.49401"
                        z3="0.23307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.24126"
                        y3="-1.30699"
                        z3="-0.04298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9277"
                        y3="1.10557"
                        z3="0.10422"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.62513"
                        y3="-1.1270"
                        z3="-0.08773"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.30917"
                        y3="1.29383"
                        z3="0.06005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.13729"
                        y3="0.17191"
                        z3="-0.03543"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.8963"
                        y3="-1.32559"
                        z3="-0.72964"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.82625"
                        y3="-1.42484"
                        z3="1.03973"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.60392"
                        y3="-2.49875"
                        z3="0.00265"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.82777"
                        y3="-2.31506"
                        z3="-0.08292"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.25409"
                        y3="1.96585"
                        z3="0.17895"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2943"
                        y3="-1.98452"
                        z3="-0.16217"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73476"
                        y3="2.29729"
                        z3="0.09929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C10H7ClO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.55879999999996</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/C10H7ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-5H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,6,5,13,4,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20ClOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;;s4s6;s2s3s6;s5;s5;s9;s10;s1s11s12;s6;s6;s7;s9;s10;s11;s12;/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-19170.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=000250461.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250461</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="20">3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 3 4 4 5 5 6 6 6 6 7 9 9 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">13 4 8 8 5 7 9 10 7 8 14 15 16 11 17 12 18 13 19 13 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7241 1.419 1.4312 1.1927 1.4577 1.3509 1.4066 1.4081 1.5011 1.5144 1.1097 1.1097 1.0729 1.3962 1.0903 1.3949 1.0952 1.3972 1.0903 1.3977 1.0907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 2 2 5 4 4 9 7 7 7 8 8 14 4 4 6 2 2 3 5 5 11 5 5 12 9 9 13 10 10 13 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">8 5 7 7 9 10 10 8 14 15 14 15 15 6 16 16 3 6 6 11 17 17 12 18 18 13 19 19 13 20 20 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">107.8923 113.8941 111.7541 134.3518 120.084 119.9446 119.9714 103.1124 112.6122 112.6134 111.2763 111.2781 106.0894 109.494 128.6176 121.8883 118.0832 107.7471 134.1697 120.1371 120.2663 119.5966 120.2416 119.4088 120.3496 118.8131 120.6058 120.5811 118.7247 120.6285 120.6468 118.9162 118.9717 122.1121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 4 4 2 2 7 7 2 2 5 5 4 4 10 10 4 4 9 9 8 8 14 14 15 15 7 7 14 14 15 15 5 5 17 17 5 5 18 18 9 9 19 19 10 10 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 4 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">5 7 3 6 9 10 9 10 6 16 6 16 11 17 11 17 12 18 12 18 4 16 4 16 4 16 2 3 2 3 2 3 13 19 13 19 13 20 13 20 1 12 1 12 1 11 1 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">179.9996 0.0006 179.9964 -0.0004 179.9886 -0.0112 -0.0126 179.9876 -0.0005 180.0 -179.9993 0.0012 179.9992 -0.0003 -0.0011 179.9995 -180.0 -0.0004 0.0002 179.9998 0.0002 179.9998 120.0416 -59.9588 -120.0439 59.9556 0.0002 -179.996 -120.9551 59.0488 120.9577 -59.0384 0.0012 -179.9976 -179.9993 0.0019 0.0004 -179.9981 -179.9992 0.0023 179.9995 -0.0006 -0.0017 179.9982 179.9997 -0.0002 -0.0019 179.9983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 23729 LenC2= 4206 LenP2D= 14557.</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= 152 RedAO= T EigKep= 6.39D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 4 out of a maximum of 113</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="54">0.00716 0.00802 0.01326 0.01486 0.01625 0.01791 0.02009 0.02061 0.02074 0.02109 0.02122 0.02129 0.02132 0.02140 0.02146 0.05244 0.06995 0.08828 0.09820 0.12747 0.16000 0.16001 0.16013 0.16055 0.19006 0.22003 0.22835 0.23566 0.24872 0.24992 0.25002 0.25123 0.27412 0.28875 0.30437 0.32627 0.32632 0.33059 0.34279 0.34751 0.34787 0.34817 0.36957 0.38436 0.39108 0.41371 0.41711 0.41790 0.44881 0.45578 0.46126 0.48882 0.52995 1.05775</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.96467354D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00133110 0.00000225 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000265 0.00000194 0.00000194</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="103">3.43899 2.72210 2.73258 2.33360 2.77088 2.58050 2.68849 2.68705 2.85261 2.89657 2.09142 2.09141 2.05742 2.65924 2.06954 2.66447 2.06617 2.66679 2.06710 2.66080 2.06711 1.88366 2.01121 1.94817 2.32381 2.10861 2.09872 2.07586 1.80836 1.98959 1.98952 1.90672 1.90655 1.86129 1.91056 2.20003 2.17260 2.12050 1.87404 2.28865 2.10805 2.10029 2.07485 2.10731 2.08075 2.09513 2.07598 2.10727 2.09994 2.07604 2.10501 2.10214 2.07703 2.08302 2.12313 -3.14127 0.00065 -3.14150 -0.00114 3.14059 -0.00096 -0.00142 3.14021 0.00014 3.14083 -3.14104 -0.00036 -3.14096 0.00087 0.00060 -3.14075 3.14115 -0.00052 -0.00041 3.14111 -0.00082 -3.14152 2.06953 -1.07117 -2.07092 1.07156 0.00118 3.14138 -2.12553 1.01466 2.12773 -1.01527 -0.00017 3.14139 3.14118 -0.00044 -0.00019 3.14156 3.14147 0.00005 3.14096 -0.00046 -0.00060 3.14117 -3.14078 0.00064 0.00065 -3.14112</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">0.00027 0.00042 -0.00130 -0.00100 -0.00002 -0.00015 -0.00015 -0.00015 -0.00022 0.00025 -0.00002 -0.00001 -0.00004 0.00036 -0.00001 0.00030 0.00003 -0.00020 -0.00016 -0.00009 -0.00017 0.00025 -0.00013 -0.00020 0.00033 -0.00008 -0.00007 0.00015 0.00002 -0.00008 -0.00010 0.00008 0.00012 -0.00003 -0.00008 -0.00006 0.00014 0.00005 0.00001 -0.00006 -0.00005 -0.00005 0.00010 -0.00003 -0.00005 0.00008 -0.00019 0.00010 0.00009 -0.00020 0.00007 0.00013 -0.00018 -0.00013 0.00031 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00009 0.00008 -0.00009 -0.00010 -0.00003 0.00003 0.00001 0.00007 -0.00007 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">0.00215 0.00052 -0.00090 0.00042 -0.00003 -0.00029 -0.00008 -0.00003 -0.00015 -0.00007 -0.00003 -0.00003 -0.00022 -0.00004 -0.00007 0.00004 -0.00003 -0.00054 -0.00014 -0.00069 -0.00014 0.00011 0.00034 -0.00049 0.00015 0.00010 -0.00004 -0.00006 -0.00035 0.00053 0.00055 -0.00060 -0.00062 0.00037 0.00043 -0.00152 0.00109 0.00028 0.00030 -0.00057 0.00012 0.00005 -0.00017 0.00019 0.00001 -0.00019 -0.00067 0.00036 0.00031 -0.00075 0.00030 0.00046 -0.00067 -0.00051 0.00118 0.00008 0.00008 0.00015 -0.00012 -0.00007 -0.00006 -0.00008 -0.00006 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00007 -0.00003 -0.00075 -0.00072 0.00063 0.00066 0.00012 -0.00020 0.00000 -0.00031 0.00025 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">0.00085 0.00104 -0.00328 -0.00091 -0.00015 0.00001 -0.00025 -0.00032 -0.00079 0.00103 -0.00008 -0.00005 0.00009 0.00088 0.00003 0.00072 0.00013 -0.00021 -0.00043 0.00007 -0.00046 0.00059 -0.00093 -0.00030 0.00123 -0.00036 -0.00038 0.00074 0.00027 -0.00113 -0.00123 0.00121 0.00190 -0.00071 -0.00047 -0.00018 0.00064 0.00027 -0.00010 -0.00016 -0.00026 -0.00034 0.00060 -0.00020 -0.00034 0.00054 -0.00066 0.00035 0.00031 -0.00069 0.00013 0.00056 -0.00063 -0.00044 0.00107 -0.00147 -0.00189 -0.00430 0.00314 -0.00045 -0.00046 0.00008 0.00007 -0.00023 0.00075 -0.00075 0.00023 -0.00005 -0.00009 -0.00004 -0.00008 0.00004 0.00005 0.00003 0.00004 0.00209 0.00113 0.00315 0.00218 0.00026 -0.00070 -0.00317 0.00526 -0.00260 0.00582 -0.00350 0.00492 0.00001 0.00001 0.00006 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">0.00300 0.00155 -0.00418 -0.00049 -0.00018 -0.00028 -0.00033 -0.00036 -0.00094 0.00097 -0.00011 -0.00008 -0.00013 0.00084 -0.00004 0.00076 0.00010 -0.00075 -0.00057 -0.00062 -0.00060 0.00071 -0.00059 -0.00079 0.00138 -0.00026 -0.00042 0.00068 -0.00008 -0.00060 -0.00068 0.00061 0.00127 -0.00034 -0.00003 -0.00170 0.00173 0.00054 0.00019 -0.00074 -0.00015 -0.00029 0.00044 -0.00002 -0.00034 0.00035 -0.00132 0.00071 0.00062 -0.00145 0.00043 0.00102 -0.00130 -0.00095 0.00225 -0.00140 -0.00181 -0.00415 0.00302 -0.00052 -0.00052 0.00000 0.00001 -0.00023 0.00071 -0.00074 0.00020 -0.00002 -0.00006 -0.00003 -0.00007 0.00001 0.00002 0.00002 0.00003 0.00202 0.00110 0.00239 0.00147 0.00089 -0.00004 -0.00305 0.00506 -0.00260 0.00551 -0.00325 0.00486 0.00002 0.00001 0.00005 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">3.44200 2.72365 2.72840 2.33311 2.77071 2.58022 2.68816 2.68669 2.85167 2.89754 2.09131 2.09133 2.05729 2.66008 2.06951 2.66523 2.06627 2.66604 2.06653 2.66019 2.06651 1.88436 2.01061 1.94738 2.32519 2.10835 2.09830 2.07654 1.80828 1.98898 1.98884 1.90733 1.90782 1.86095 1.91053 2.19833 2.17433 2.12103 1.87423 2.28791 2.10791 2.10000 2.07528 2.10729 2.08042 2.09548 2.07465 2.10798 2.10056 2.07459 2.10544 2.10315 2.07573 2.08207 2.12539 3.14052 -0.00116 3.13754 0.00188 3.14007 -0.00148 -0.00142 3.14021 -0.00009 3.14154 3.14140 -0.00016 -3.14098 0.00081 0.00057 -3.14082 3.14116 -0.00050 -0.00039 3.14114 0.00120 -3.14042 2.07192 -1.06971 -2.07004 1.07152 -0.00186 -3.13675 -2.12813 1.02017 2.12448 -1.01041 -0.00015 3.14140 3.14124 -0.00040 -0.00019 3.14155 3.14146 0.00002 3.14095 -0.00046 -0.00060 3.14118 -3.14078 0.00063 0.00066 -3.14111</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">0.001305 0.000201 0.004799 0.001332</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">-7.059709e-06</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 3 4 4 5 5 6 6 6 6 7 9 9 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">13 4 8 8 5 7 9 10 7 8 14 15 16 11 17 12 18 13 19 13 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8198 1.4405 1.446 1.2349 1.4663 1.3655 1.4227 1.4219 1.5095 1.5328 1.1067 1.1067 1.0887 1.4072 1.0952 1.41 1.0934 1.4112 1.0939 1.408 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0013|-DE/DX =   -0.001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 2 2 5 4 4 9 7 7 7 8 8 14 4 4 6 2 2 3 5 5 11 5 5 12 9 9 13 10 10 13 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">8 5 7 7 9 10 10 8 14 15 14 15 15 6 16 16 3 6 6 11 17 17 12 18 18 13 19 19 13 20 20 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">107.9256 115.2336 111.6217 133.1447 120.8144 120.2477 118.9379 103.6111 113.995 113.9908 109.2471 109.2375 106.6441 109.467 126.0524 124.4806 121.4955 107.3745 131.13 120.7826 120.3375 118.8799 120.7398 119.2183 120.0418 118.9446 120.7376 120.3178 118.9484 120.6081 120.4435 119.005 119.3483 121.6466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">8 8 4 4 2 2 7 7 2 2 5 5 4 4 10 10 4 4 9 9 8 8 14 14 15 15 7 7 14 14 15 15 5 5 17 17 5 5 18 18 9 9 19 19 10 10 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">4 4 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">5 7 3 6 9 10 9 10 6 16 6 16 11 17 11 17 12 18 12 18 4 16 4 16 4 16 2 3 2 3 2 3 13 19 13 19 13 20 13 20 1 12 1 12 1 11 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">180.0183 0.0373 180.0053 -0.0655 179.9428 -0.0552 -0.0814 179.9206 0.0081 179.956 180.0316 -0.0205 -179.9638 0.0501 0.0343 -179.9518 179.9744 -0.0298 -0.0237 179.9721 -0.0467 -179.9957 118.5753 -61.3736 -118.6551 61.396 0.0678 -180.0124 -121.7838 58.136 121.9097 -58.1705 -0.0097 179.9882 179.9766 -0.0255 -0.0112 179.9984 179.9931 0.0027 179.9638 -0.0265 -0.0341 179.9755 -179.9534 0.0369 0.037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</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="4.845704"
                                 y3="0.397241"
                                 z3="-0.090487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.792932"
                                 y3="0.826938"
                                 z3="0.196619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.972953"
                                 y3="1.385118"
                                 z3="0.314333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.057587"
                                 y3="-0.382836"
                                 z3="0.099661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.386997"
                                 y3="-0.193588"
                                 z3="0.053043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.300479"
                                 y3="-1.013857"
                                 z3="0.153111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.870073"
                                 y3="-1.461704"
                                 z3="0.07134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.18436"
                                 y3="0.494012"
                                 z3="0.233067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.241256"
                                 y3="-1.306992"
                                 z3="-0.04298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.927697"
                                 y3="1.105567"
                                 z3="0.104222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.625125"
                                 y3="-1.1270"
                                 z3="-0.087729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.309165"
                                 y3="1.293826"
                                 z3="0.060047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.137291"
                                 y3="0.171914"
                                 z3="-0.03543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.896304"
                                 y3="-1.325594"
                                 z3="-0.729641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.82625"
                                 y3="-1.424841"
                                 z3="1.039726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.603924"
                                 y3="-2.498754"
                                 z3="0.002648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.827772"
                                 y3="-2.315059"
                                 z3="-0.082923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.254092"
                                 y3="1.965848"
                                 z3="0.178949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2943"
                                 y3="-1.984522"
                                 z3="-0.162169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.734764"
                                 y3="2.297285"
                                 z3="0.099293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H7ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.55879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-5H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,6,5,13,4,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20ClOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;;s4s6;s2s3s6;s5;s5;s9;s10;s1s11s12;s6;s6;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6516619 0.2899204 0.2617751</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">0.74381 1.22405 0.97433 1.00998 1.08745 0.92519 1.78352 1.80334 1.80214 0.22822 0.22686 0.22761 0.68607 0.93575 0.91308 0.52789 0.94288 0.96038 1.13242 0.85919 0.95674 0.90296 1.02672 1.14913 1.24298 0.19103 0.34406 0.47245 1.13246 0.85918 0.98098 0.81634 1.21605 1.18687 1.00618 0.31189 0.27826 0.33762 1.17444 0.81378 0.77839 0.32530 0.91166 0.80545 0.82735 -0.10184 -0.02278 0.21110 1.17429 0.81388 0.75621 0.41884 0.89943 0.93530 0.80285 -0.10473 -0.26092 0.21737 1.17418 0.81423 0.72689 0.66412 0.91546 0.85923 0.94330 0.10448 0.10106 0.25327 1.17424 0.81421 0.73930 0.50960 0.87004 0.95318 0.83049 0.02880 0.17561 0.25538 1.17461 0.81391 0.80629 0.24669 0.79634 0.92799 0.73545 0.10419 0.10905 0.13999 1.17435 0.81400 0.75234 0.55080 0.92470 0.94163 0.76162 0.06021 0.15672 0.23250 1.17436 0.81400 0.75386 0.54679 0.93770 0.93907 0.74633 0.06696 0.13277 0.22486 1.17435 0.81405 0.75194 0.50838 0.93431 0.92197 0.77661 0.06036 0.04382 0.22686 1.17435 0.81404 0.75134 0.52442 0.92429 0.93536 0.77294 -0.01590 0.10729 0.22513 1.17439 0.81397 0.75709 0.59949 0.79809 0.96584 0.83097 -0.05897 0.02383 0.24993 0.49940 0.23296 0.49940 0.23295 0.51761 0.22539 0.51831 0.24635 0.50983 0.20628 0.51350 0.22876 0.51304 0.22710</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0577 -3.9650 -0.2249</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9718</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.8061 -75.5276 -83.1618</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.2753 0.9999 -0.3788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6409 7.6375 0.0034 12.2753 0.9999 -0.3788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-106.6933 -16.0437 -14.4436 -13.7160 -57.6157 -9.7606 -44.3984 -0.2779 -6.3448 5.0055</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4556.2053 -530.9370 -102.0035 122.2923 93.5711 -20.7305 -10.0541 68.1346 -12.8378 -807.9379 -721.7222 -121.4737 -15.8792 27.0414 -16.9726</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="4.97927"
                                 y3="0.390342"
                                 z3="-0.094409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.839186"
                                 y3="0.852006"
                                 z3="0.20064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.122386"
                                 y3="1.356273"
                                 z3="0.320683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.075066"
                                 y3="-0.365065"
                                 z3="0.101555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.379655"
                                 y3="-0.187657"
                                 z3="0.053443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.326739"
                                 y3="-1.031898"
                                 z3="0.152977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.883108"
                                 y3="-1.465458"
                                 z3="0.07142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.240261"
                                 y3="0.496153"
                                 z3="0.236999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.247967"
                                 y3="-1.310477"
                                 z3="-0.043271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.944237"
                                 y3="1.11643"
                                 z3="0.103171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.644013"
                                 y3="-1.139486"
                                 z3="-0.088636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.34162"
                                 y3="1.298992"
                                 z3="0.058171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.174063"
                                 y3="0.167366"
                                 z3="-0.03686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.932226"
                                 y3="-1.315089"
                                 z3="-0.729089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.862477"
                                 y3="-1.416238"
                                 z3="1.041859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.55357"
                                 y3="-2.500608"
                                 z3="-0.000825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.837757"
                                 y3="-2.325091"
                                 z3="-0.083913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.281141"
                                 y3="1.982632"
                                 z3="0.177046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.310959"
                                 y3="-2.003324"
                                 z3="-0.162807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.773636"
                                 y3="2.303199"
                                 z3="0.096545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H7ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.55879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-5H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,6,5,13,4,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20ClOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;;s4s6;s2s3s6;s5;s5;s9;s10;s1s11s12;s6;s6;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.840433 0.000000 9.162176 2.341303 0.000000 6.104427 1.440472 3.506734 0.000000 4.638146 2.454755 4.766918 1.466288 0.000000 8.430525 2.400871 2.522803 2.348902 3.802632 0.000000 7.110817 2.321480 3.610909 1.365542 2.598691 1.509536 0.000000 8.226890 1.446017 1.234890 2.334119 3.688506 1.532801 2.391067 0.000000 4.100978 3.777081 6.007055 2.512222 1.422689 4.587381 3.137005 4.846303 0.000000 4.104600 2.797653 5.076958 2.504479 1.421924 4.781112 3.828973 4.232337 2.450220 0.000000 2.791744 4.914142 7.223608 3.803610 2.460383 5.976607 4.541662 6.116047 1.407210 2.831111 0.000000 2.793944 4.207045 6.469588 3.800619 2.461596 6.129627 5.048830 5.642156 2.831200 1.409976 2.461538 0.000000 1.819836 5.065353 7.401318 4.284593 2.818317 6.613222 5.315338 6.428581 2.427737 2.427438 1.411204 1.408037 0.000000 9.095387 3.153017 2.876518 3.123440 4.525016 1.106730 2.205064 2.166273 5.225396 5.512243 6.609685 6.842100 7.292201 0.000000 9.095676 3.153774 2.876537 3.123907 4.525711 1.106727 2.205012 2.166147 5.225451 5.513623 6.609767 6.843313 7.292759 1.775205 0.000000 7.144533 3.370784 4.645182 2.190889 3.014971 2.307573 1.088738 3.447037 3.044146 4.396910 4.413623 5.441778 5.428619 2.755690 2.755739 0.000000 4.952355 4.164245 6.190246 2.744994 2.190285 4.367092 2.857656 4.969168 1.095156 3.448247 2.160612 3.926292 3.416560 4.918240 4.917883 2.399199 0.000000 4.968047 2.403052 4.450170 2.712319 2.176037 4.701571 4.072402 3.822759 3.439165 1.093370 3.924458 2.174182 3.421979 5.426648 5.428608 4.847396 4.351367 0.000000 2.918488 5.899915 8.171614 4.689456 3.454845 6.715834 5.227092 7.023227 2.179509 3.924919 1.093862 3.448730 2.178646 7.297813 7.297539 4.892564 2.495294 5.018281 0.000000 2.925801 4.836830 6.964340 4.683179 3.455050 6.952743 5.990716 6.281091 3.925032 2.180635 3.450098 1.093867 2.177136 7.664351 7.665888 6.466125 5.020087 2.514314 4.347657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6408404 0.2770310 0.2511247</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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 23729 LenC2= 4192 LenP2D= 14446.</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= 152 RedAO= T EigKep= 7.15D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20.</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">-994.732327444155</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.701542936486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030784507669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.887051421658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185508485172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.838451858710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048599562948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.965423252301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126971393591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.982497132908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017073880607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983419408889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000922275981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983675600822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256191933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983695841712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020240890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983697954783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002113071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983806763112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108808329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983806966093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983806916963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983807046847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983807055298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983807055492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.983807055567</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">-994.983807055561</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">-994.983807055584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-994.983807056</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.918694934108e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.916561826563e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.141967926849e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.26909482e-02 -1.55995191e+00 -8.84958486e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045441988 0.005766281 -0.001470573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005804691 0.002642076 -0.000100011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056687059 0.045974369 0.004829222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012007152 0.005000937 -0.000159726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009977276 -0.004649128 0.000129232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005308030 -0.011113934 -0.000449045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008122510 -0.006504107 -0.000006055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036210826 -0.029570838 -0.003095363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000703939 -0.006151762 -0.000358503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006878900 0.009719585 0.000815068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001221021 -0.009307403 -0.000470211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034239 0.006408146 0.000351410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021098890 -0.000835582 0.000803117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466394 0.003257826 0.001371548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000547433 0.003384157 -0.000951859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006848006 -0.009756449 -0.000832037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947617 -0.002951304 -0.000143266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000688771 -0.001490170 -0.000120549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002129612 -0.001418238 -0.000164375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001454384 0.001595539 0.000021976</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056687059</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013654019</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">-994.994061809689</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994102944819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041135130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994085390770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017554049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994108151856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022761086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994109211521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001059665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994109247878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994109278642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994109278923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994109279043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994109279034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994109279058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-994.994109279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.911511723960e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.889410755726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.128793938130e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-100.712717 -18.828417 -18.782312 -10.048702 -9.989777 -9.981085 -9.947090 -9.946441 -9.936596 -9.935618 -9.933108 -9.930988 -9.930134 -9.191740 -7.017487 -7.003847 -7.003357 -1.028674 -0.968150 -0.823864 -0.781527 -0.756583 -0.715634 -0.704994 -0.653588 -0.592123 -0.569732 -0.549662 -0.517822 -0.497859 -0.450500 -0.443944 -0.436147 -0.427602 -0.409617 -0.402206 -0.387587 -0.379020 -0.378395 -0.364437 -0.348035 -0.339957 -0.337531 -0.325107 -0.298447 -0.277756 -0.254003 -0.249500 -0.247358 -0.212147 -0.092618 -0.064790 -0.061505 -0.022648 -0.001243 0.046525 0.073714 0.083345 0.090908 0.097791 0.112791 0.128072 0.135950 0.144647 0.159768 0.170337 0.170579 0.191200 0.197386 0.210419 0.220746 0.242923 0.260355 0.264705 0.278219 0.288988 0.289412 0.294416 0.305464 0.315530 0.326734 0.331088 0.335440 0.347932 0.352760 0.371012 0.378634 0.380349 0.389493 0.398419 0.407560 0.420849 0.421618 0.457545 0.460493 0.466684 0.482348 0.488694 0.506366 0.515271 0.571402 0.589169 0.617392 0.631529 0.666585 0.672699 0.678343 0.683919 0.720922 0.721762 0.752522 0.766284 0.789515 0.797058 0.845347 0.872067 0.885446 0.909741 0.924196 0.952701 0.966210 0.987489 1.029792 1.061893 1.067404 1.098096 1.110513 1.181458 1.223767 1.251445 1.315905 1.363270 1.449010 1.632979 1.712195 5.865371 5.897057 5.899965 8.798458 22.239457 22.402628 22.440775 22.534201 22.546818 22.574048 22.646330 22.678971 22.703534 22.756598 41.499037 41.517513 217.700365</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">137.016882 29.115392 29.116673 15.957307 15.954995 15.956608 15.954075 15.955406 15.954530 15.954732 15.954608 15.954708 15.954526 21.398077 20.479056 20.497453 20.497662 2.463720 2.739766 1.839099 2.223634 1.710914 1.958735 1.621826 1.967746 1.544593 1.634154 1.771735 1.570653 1.304833 1.138612 1.666595 1.561378 1.547910 1.520107 1.218817 1.914930 1.868636 1.253806 1.345193 1.890258 1.771430 1.617423 1.837335 1.932219 2.381485 1.246254 1.857725 2.423214 1.558161 1.527352 1.961111 1.624364 2.660664 1.761385 2.108575 1.368411 1.824982 1.805556 1.560613 1.615695 1.247700 1.279970 1.392011 1.451985 1.464887 1.350463 1.062155 1.102191 1.477698 1.782620 1.301302 1.677445 1.238588 2.183279 1.357029 1.657045 1.691075 1.398398 1.328077 1.749974 1.300162 1.989781 1.728294 1.321444 1.665598 1.994962 2.055594 1.479433 2.050580 2.136432 2.399403 1.470976 1.907358 1.506046 2.485153 2.887173 1.552947 2.979753 2.573177 2.735697 2.850996 2.408679 2.854777 2.244026 2.175749 3.214565 2.419157 2.634901 2.698485 2.544772 2.827627 2.647479 2.720522 2.743323 2.922342 2.703844 2.855660 2.838253 3.049851 2.956720 3.030182 3.092078 2.581390 3.172593 3.225764 2.815240 3.049809 2.756123 2.757073 2.817698 2.830450 2.982842 5.069032 5.443327 16.518949 16.514718 16.581052 34.861071 57.408170 57.403473 57.404573 57.407300 57.406995 57.398809 57.390149 57.397013 57.394414 57.381026 105.847619 105.841921 561.921180</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.911511723960D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT450.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T13:18:21.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.002553 -0.277671 -0.125846 0.277137 0.347479 -0.556212 -0.350852 0.145502 -0.368871 -0.336699 -0.212640 -0.213258 -0.154647 0.267635 0.267648 0.257005 0.235336 0.283897 0.257749 0.259860</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="45">-9.98108 -9.94709 -9.94644 -9.93660 -9.93562 -9.93311 -9.93099 -9.93013 -9.19174 -7.01749 -7.00385 -7.00336 -1.02867 -0.96815 -0.82386 -0.78153 -0.75658 -0.71563 -0.70499 -0.65359 -0.59212 -0.56973 -0.54966 -0.51782 -0.49786 -0.45050 -0.44394 -0.43615 -0.42760 -0.40962 -0.40221 -0.38759 -0.37902 -0.37839 -0.36444 -0.34803 -0.33996 -0.33753 -0.32511 -0.29845 -0.27776 -0.25400 -0.24950 -0.24736 -0.21215</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.09262 -0.06479 -0.06151 -0.02265 -0.00124 0.04653 0.07371 0.08334 0.09091 0.09779 0.11279 0.12807 0.13595 0.14465 0.15977 0.17034 0.17058 0.19120 0.19739 0.21042 0.22075 0.24292 0.26036 0.26470 0.27822 0.28899 0.28941 0.29442 0.30546 0.31553 0.32673 0.33109 0.33544 0.34793 0.35276 0.37101 0.37863 0.38035 0.38949 0.39842 0.40756 0.42085 0.42162 0.45754 0.46049 0.46668 0.48235 0.48869 0.50637 0.51527 0.57140 0.58917 0.61739 0.63153 0.66658 0.67270 0.67834 0.68392 0.72092 0.72176 0.75252 0.76628 0.78951 0.79706 0.84535 0.87207 0.88545 0.90974 0.92420 0.95270 0.96621 0.98749 1.02979 1.06189 1.06740 1.09810 1.11051 1.18146 1.22377 1.25145 1.31591 1.36327 1.44901 1.63298 1.71219 5.86537 5.89706 5.89996 8.79846 22.23946 22.40263 22.44077 22.53420 22.54682 22.57405 22.64633 22.67897 22.70353 22.75660 41.49904 41.51751 217.70036</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-100.71272 -18.82842 -18.78231 -10.04870 -9.98978 -9.98108 -9.94709 -9.94644 -9.93660 -9.93562 -9.93311 -9.93099 -9.93013 -9.19174 -7.01749 -7.00385 -7.00336 -1.02867 -0.96815 -0.82386 -0.78153 -0.75658 -0.71563 -0.70499 -0.65359 -0.59212 -0.56973 -0.54966 -0.51782 -0.49786 -0.45050 -0.44394 -0.43615 -0.42760 -0.40962 -0.40221 -0.38759 -0.37902 -0.37839 -0.36444 -0.34803 -0.33996 -0.33753 -0.32511 -0.29845 -0.27776 -0.25400 -0.24950 -0.24736 -0.21215 -0.09262 -0.06479 -0.06151 -0.02265 -0.00124 0.04653 0.07371 0.08334 0.09091 0.09779 0.11279 0.12807 0.13595 0.14465 0.15977 0.17034 0.17058 0.19120 0.19739 0.21042 0.22075 0.24292 0.26036 0.26470 0.27822 0.28899 0.28941 0.29442 0.30546 0.31553 0.32673 0.33109 0.33544 0.34793 0.35276 0.37101 0.37863 0.38035 0.38949 0.39842 0.40756 0.42085 0.42162 0.45754 0.46049 0.46668 0.48235 0.48869 0.50637 0.51527 0.57140 0.58917 0.61739 0.63153 0.66658 0.67270 0.67834 0.68392 0.72092 0.72176 0.75252 0.76628 0.78951 0.79706 0.84535 0.87207 0.88545 0.90974 0.92420 0.95270 0.96621 0.98749 1.02979 1.06189 1.06740 1.09810 1.11051 1.18146 1.22377 1.25145 1.31591 1.36327 1.44901 1.63298 1.71219 5.86537 5.89706 5.89996 8.79846 22.23946 22.40263 22.44077 22.53420 22.54682 22.57405 22.64633 22.67897 22.70353 22.75660 41.49904 41.51751 217.70036</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">0.74383 1.22402 0.97463 1.01032 1.08884 0.92833 1.78208 1.80311 1.80232 0.22886 0.22720 0.22787 0.66086 0.92878 0.91211 0.56565 0.96080 0.97655 1.13246 0.85918 0.95828 0.90885 1.01334 1.14587 1.24002 0.19836 0.34904 0.47228 1.13255 0.85911 0.98399 0.84121 1.16948 1.19560 1.00691 0.30722 0.31241 0.35267 1.17449 0.81381 0.77695 0.35306 0.90110 0.79588 0.82600 -0.10471 -0.01750 0.21648 1.17432 0.81391 0.75494 0.43770 0.89198 0.92883 0.79785 -0.11418 -0.25450 0.21908 1.17420 0.81423 0.72819 0.66391 0.91083 0.85165 0.94520 0.10527 0.10049 0.25052 1.17429 0.81422 0.73972 0.52653 0.86854 0.94304 0.81888 0.03337 0.16487 0.25290 1.17470 0.81394 0.80638 0.27061 0.78547 0.90918 0.71934 0.09544 0.10856 0.15105 1.17437 0.81403 0.75197 0.56036 0.91522 0.93613 0.76147 0.06066 0.15112 0.23650 1.17439 0.81402 0.75416 0.55612 0.92826 0.93561 0.74531 0.07335 0.13023 0.22939 1.17438 0.81407 0.75315 0.52128 0.92674 0.91988 0.77129 0.05192 0.04560 0.23008 1.17438 0.81407 0.75253 0.53544 0.91493 0.93519 0.76771 -0.01729 0.10564 0.22831 1.17452 0.81398 0.75287 0.63935 0.75543 0.95281 0.82024 -0.04314 -0.00408 0.24877 0.50043 0.22985 0.50045 0.22991 0.51059 0.24044 0.51582 0.25304 0.51038 0.20788 0.51110 0.23111 0.51083 0.22944</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.046181 -0.277675 -0.161147 0.264440 0.350053 -0.544478 -0.336357 0.165329 -0.361829 -0.340842 -0.208381 -0.210904 -0.110748 0.269715 0.269639 0.248962 0.231143 0.281737 0.257792 0.259733</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">1.54444633e-02 -1.58915562e+00 -9.18757847e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0393 -4.0392 -0.2335</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0462</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.5339 -75.3169 -83.6965</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.4012 1.1427 -0.3563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.0182 9.1989 0.8193 12.4012 1.1427 -0.3563</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.2400 -15.7934 -14.5434 -13.2100 -60.4808 -10.3186 -45.6138 -0.3830 -6.3856 5.2298</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4852.6833 -532.2660 -103.3652 134.5786 101.6675 -20.8420 -10.0050 72.1170 -13.0931 -842.4097 -758.1073 -122.5371 -16.5837 28.3235 -16.2407</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">-994.9941093</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.334E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.99E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.4482589,6.8391221,0.6091368,9.2199662,0.8495467,-0.2648746</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H7Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0154445 -1.5891556 -0.0918758</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="4.9792702"
                        y3="0.39034163"
                        z3="-0.09440854">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000272860 0.000005622 -0.000010154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001553978 -0.000132286 0.000112122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000690205 -0.000725278 0.000000976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000426036 -0.000698641 -0.000061748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000252689 0.000215195 0.000003663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000072694 0.000146814 0.000087595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000411329 0.000084572 0.000007901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000631892 0.001425636 -0.000140163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000466123 0.000029140 0.000019494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000350042 -0.000197720 0.000000645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000802103 -0.000066724 -0.000034934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000678299 0.000333930 -0.000006723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000902390 -0.000204697 0.000024183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000049400 -0.000124973 0.000035173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000046738 -0.000153917 -0.000059005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000078163 0.000069413 0.000004487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000065645 0.000035265 0.000007352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000061941 -0.000012322 0.000003236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000099341 0.000125126 0.000010488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000090291 -0.000154154 -0.000004590</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.83918556"
                        y3="0.85200628"
                        z3="0.20064046"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.12238603"
                        y3="1.35627269"
                        z3="0.32068294"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.07506583"
                        y3="-0.36506504"
                        z3="0.10155534"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.37965498"
                        y3="-0.18765705"
                        z3="0.05344319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.32673923"
                        y3="-1.03189756"
                        z3="0.15297683"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.88310758"
                        y3="-1.46545823"
                        z3="0.0714197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.24026081"
                        y3="0.49615339"
                        z3="0.23699853"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.24796734"
                        y3="-1.31047704"
                        z3="-0.04327119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94423666"
                        y3="1.11643024"
                        z3="0.10317068"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.64401307"
                        y3="-1.1394862"
                        z3="-0.088636"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.34161995"
                        y3="1.29899154"
                        z3="0.05817061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17406302"
                        y3="0.16736629"
                        z3="-0.03685975"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.93222565"
                        y3="-1.31508915"
                        z3="-0.72908862"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.86247698"
                        y3="-1.41623805"
                        z3="1.04185919"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.55357023"
                        y3="-2.50060817"
                        z3="-0.0008251"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.83775654"
                        y3="-2.32509098"
                        z3="-0.08391267"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.28114131"
                        y3="1.98263178"
                        z3="0.1770462"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.31095938"
                        y3="-2.00332386"
                        z3="-0.16280652"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.77363645"
                        y3="2.3031995"
                        z3="0.0965447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.55879999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-5H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,6,5,13,4,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20ClOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;;s4s6;s2s3s6;s5;s5;s9;s10;s1s11s12;s6;s6;s7;s9;s10;s11;s12;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250461</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-Feb-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H7ClO2)]</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="4.97927"
                        y3="0.39034"
                        z3="-0.09441"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.83919"
                        y3="0.85201"
                        z3="0.20064"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.12239"
                        y3="1.35627"
                        z3="0.32068"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.07507"
                        y3="-0.36507"
                        z3="0.10156"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.37966"
                        y3="-0.18766"
                        z3="0.05344"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.32674"
                        y3="-1.0319"
                        z3="0.15298"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.88311"
                        y3="-1.46546"
                        z3="0.07142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.24026"
                        y3="0.49615"
                        z3="0.2370"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.24797"
                        y3="-1.31048"
                        z3="-0.04327"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.94424"
                        y3="1.11643"
                        z3="0.10317"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.64401"
                        y3="-1.13949"
                        z3="-0.08864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.34162"
                        y3="1.29899"
                        z3="0.05817"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17406"
                        y3="0.16737"
                        z3="-0.03686"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.93223"
                        y3="-1.31509"
                        z3="-0.72909"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.86248"
                        y3="-1.41624"
                        z3="1.04186"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.55357"
                        y3="-2.50061"
                        z3="-0.00083"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.83776"
                        y3="-2.32509"
                        z3="-0.08391"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.28114"
                        y3="1.98263"
                        z3="0.17705"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.31096"
                        y3="-2.00332"
                        z3="-0.16281"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.77364"
                        y3="2.3032"
                        z3="0.09655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C10H7ClO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.55879999999996</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/C10H7ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-5H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,6,5,13,4,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20ClOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;;s4s6;s2s3s6;s5;s5;s9;s10;s1s11s12;s6;s6;s7;s9;s10;s11;s12;/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-19526.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=000250461-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250461</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="20">3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.001577 0.000398 0.007899 0.002985</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.014440e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">774.4715456962</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="4.97927"
                                 y3="0.390342"
                                 z3="-0.094409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.839186"
                                 y3="0.852006"
                                 z3="0.20064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.122386"
                                 y3="1.356273"
                                 z3="0.320683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.075066"
                                 y3="-0.365065"
                                 z3="0.101555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.379655"
                                 y3="-0.187657"
                                 z3="0.053443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.326739"
                                 y3="-1.031898"
                                 z3="0.152977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.883108"
                                 y3="-1.465458"
                                 z3="0.07142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.240261"
                                 y3="0.496153"
                                 z3="0.236999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.247967"
                                 y3="-1.310477"
                                 z3="-0.043271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.944237"
                                 y3="1.11643"
                                 z3="0.103171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.644013"
                                 y3="-1.139486"
                                 z3="-0.088636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.34162"
                                 y3="1.298992"
                                 z3="0.058171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.174063"
                                 y3="0.167366"
                                 z3="-0.03686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.932226"
                                 y3="-1.315089"
                                 z3="-0.729089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.862477"
                                 y3="-1.416238"
                                 z3="1.041859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.55357"
                                 y3="-2.500608"
                                 z3="-0.000825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.837757"
                                 y3="-2.325091"
                                 z3="-0.083913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.281141"
                                 y3="1.982632"
                                 z3="0.177046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.310959"
                                 y3="-2.003324"
                                 z3="-0.162807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.773636"
                                 y3="2.303199"
                                 z3="0.096545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H7ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.55879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-5H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,6,5,13,4,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20ClOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;;s4s6;s2s3s6;s5;s5;s9;s10;s1s11s12;s6;s6;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.840433 0.000000 9.162176 2.341303 0.000000 6.104427 1.440472 3.506734 0.000000 4.638146 2.454755 4.766918 1.466288 0.000000 8.430525 2.400871 2.522804 2.348902 3.802632 0.000000 7.110817 2.321479 3.610909 1.365542 2.598691 1.509535 0.000000 8.226890 1.446017 1.234890 2.334119 3.688507 1.532801 2.391066 0.000000 4.100978 3.777081 6.007055 2.512222 1.422689 4.587380 3.137006 4.846303 0.000000 4.104599 2.797653 5.076958 2.504479 1.421924 4.781112 3.828973 4.232337 2.450219 0.000000 2.791744 4.914142 7.223608 3.803610 2.460382 5.976607 4.541663 6.116047 1.407210 2.831110 0.000000 2.793944 4.207046 6.469588 3.800620 2.461596 6.129627 5.048830 5.642156 2.831200 1.409976 2.461538 0.000000 1.819836 5.065353 7.401318 4.284593 2.818317 6.613222 5.315338 6.428581 2.427737 2.427438 1.411204 1.408038 0.000000 9.095388 3.153017 2.876518 3.123440 4.525017 1.106730 2.205065 2.166273 5.225396 5.512244 6.609685 6.842101 7.292201 0.000000 9.095676 3.153773 2.876537 3.123907 4.525711 1.106727 2.205012 2.166147 5.225450 5.513623 6.609767 6.843313 7.292759 1.775205 0.000000 7.144533 3.370784 4.645182 2.190888 3.014970 2.307573 1.088738 3.447037 3.044146 4.396910 4.413623 5.441778 5.428618 2.755690 2.755739 0.000000 4.952355 4.164245 6.190247 2.744994 2.190285 4.367092 2.857657 4.969168 1.095156 3.448247 2.160612 3.926292 3.416560 4.918241 4.917883 2.399199 0.000000 4.968047 2.403052 4.450169 2.712320 2.176037 4.701571 4.072402 3.822759 3.439165 1.093371 3.924458 2.174182 3.421980 5.426648 5.428608 4.847396 4.351367 0.000000 2.918489 5.899915 8.171614 4.689456 3.454845 6.715834 5.227092 7.023227 2.179510 3.924918 1.093862 3.448730 2.178646 7.297813 7.297539 4.892563 2.495293 5.018281 0.000000 2.925800 4.836830 6.964340 4.683179 3.455049 6.952743 5.990715 6.281091 3.925031 2.180634 3.450098 1.093866 2.177136 7.664350 7.665887 6.466124 5.020086 2.514314 4.347657 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H7ClO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.567391"
                                 y3="-0.257497"
                                 z3="-0.001104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.247161"
                                 y3="-0.851978"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.523107"
                                 y3="-1.40131"
                                 z3="-0.001586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.50348"
                                 y3="0.381674"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.044826"
                                 y3="0.232246"
                                 z3="0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.767942"
                                 y3="1.005817"
                                 z3="0.000482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.330899"
                                 y3="1.46799"
                                 z3="0.000531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.655218"
                                 y3="-0.522832"
                                 z3="-0.001137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.804682"
                                 y3="1.373465"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.542545"
                                 y3="-1.062691"
                                 z3="0.001847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.204486"
                                 y3="1.229281"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.943895"
                                 y3="-1.218424"
                                 z3="0.001775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.757332"
                                 y3="-0.069125"
                                 z3="0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.344413"
                                 y3="1.328183"
                                 z3="0.888521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.344813"
                                 y3="1.329857"
                                 z3="-0.886684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.018911"
                                 y3="2.511069"
                                 z3="0.001586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.376789"
                                 y3="2.381569"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.106022"
                                 y3="-1.942929"
                                 z3="0.002874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.856957"
                                 y3="2.107242"
                                 z3="-0.001094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.393459"
                                 y3="-2.215636"
                                 z3="0.002696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H7ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.55879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-5H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,6,5,13,4,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20ClOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;;s4s6;s2s3s6;s5;s5;s9;s10;s1s11s12;s6;s6;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6408403 0.2770311 0.2511247</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= 4656 NPrTT= 23729 LenC2= 4192 LenP2D= 14446.</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= 152 RedAO= T EigKep= 7.15D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20.</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">-994.752776085074</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.670586446440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082189638634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.878925866186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208339419746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.840758420843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038167445344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.968474051451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127715630608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.992550979596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024076928145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.993635969053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001084989457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.993973503356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000337534303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994006088223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032584867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994008871058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002782835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125133568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116262510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125173981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125220715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125401325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125438772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125440840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125441019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125441043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-994.994125441032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-994.994125441</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.911511587855e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.889410842740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.128794012817e+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=69491692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89974 IEndB=       89974 NGot=   939524096 MDV=   871823117</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823117 LenY=   871799572</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=  11628 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523740 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=69407865.</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= 11628 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 5.17D+02 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 1.10D+02 2.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 6.68D-01 1.79D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 8.74D-04 3.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 2.03D-07 4.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 2.91D-11 5.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 8.24D-15 7.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 307 with 63 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 128.48 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">216.633 -11.099 117.556 -0.013 -0.018 51.254</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">392.937 -36.216 260.715 -0.032 -0.055 76.324</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">PT708S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T13:21:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-100.71271 -18.82841 -18.78231 -10.04870 -9.98978 -9.98109 -9.94709 -9.94644 -9.93660 -9.93562 -9.93311 -9.93099 -9.93014 -9.19174 -7.01748 -7.00384 -7.00335 -1.02867 -0.96815 -0.82386 -0.78153 -0.75658 -0.71563 -0.70499 -0.65359 -0.59212 -0.56973 -0.54966 -0.51782 -0.49786 -0.45050 -0.44395 -0.43615 -0.42760 -0.40962 -0.40221 -0.38759 -0.37902 -0.37839 -0.36444 -0.34803 -0.33996 -0.33753 -0.32511 -0.29845 -0.27776 -0.25400 -0.24950 -0.24736 -0.21215</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.09262 -0.06479 -0.06150 -0.02265 -0.00124 0.04652 0.07371 0.08335 0.09091 0.09779 0.11279 0.12808 0.13595 0.14465 0.15977 0.17034 0.17058 0.19120 0.19739 0.21042 0.22075 0.24293 0.26034 0.26469 0.27822 0.28900 0.28941 0.29441 0.30546 0.31554 0.32673 0.33108 0.33544 0.34792 0.35276 0.37101 0.37863 0.38034 0.38950 0.39841 0.40756 0.42085 0.42162 0.45753 0.46048 0.46668 0.48235 0.48868 0.50637 0.51527 0.57140 0.58916 0.61739 0.63152 0.66659 0.67269 0.67835 0.68391 0.72092 0.72177 0.75252 0.76629 0.78952 0.79706 0.84535 0.87207 0.88545 0.90975 0.92421 0.95270 0.96621 0.98749 1.02978 1.06189 1.06741 1.09811 1.11051 1.18146 1.22377 1.25145 1.31590 1.36328 1.44900 1.63297 1.71218 5.86537 5.89706 5.89996 8.79846 22.23946 22.40263 22.44077 22.53420 22.54682 22.57405 22.64633 22.67897 22.70353 22.75660 41.49904 41.51751 217.70037</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.046152 -0.277662 -0.161155 0.264390 0.350068 -0.544481 -0.336337 0.165355 -0.361827 -0.340865 -0.208411 -0.210843 -0.110801 0.269714 0.269632 0.248960 0.231152 0.281743 0.257798 0.259721</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.046152 -0.277662 -0.161155 0.264390 0.350068 -0.005134 -0.087377 0.165355 -0.130675 -0.059122 0.049387 0.048879 -0.110801</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">-1.16973286e-02 1.59185830e+00 1.99035537e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16632844e+02 -1.10994169e+01 1.17555609e+02 -1.30444590e-02 -1.75894095e-02 5.12539303e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0032 -0.0030 0.0006 2.6225 4.2287 5.5058 41.5708 61.1729 102.1727</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">41.5677 61.1587 102.1703 143.3659 197.6396 243.4476 271.4312 306.6019 382.3265 406.0850 473.2043 476.6667 515.3429 517.3373 621.8869 631.2268 651.7229 707.4086 709.9238 751.0694 791.8119 825.8504 849.1807 849.7240 935.1631 957.1699 980.6987 983.5904 994.7885 1009.4247 1046.2233 1075.4571 1112.6380 1123.3386 1189.2915 1244.0348 1251.5485 1291.7441 1299.9532 1368.1171 1404.6537 1416.8341 1478.2482 1574.2413 1603.1697 1646.0030 1734.7338 2999.9722 3046.2434 3143.4194 3161.5971 3171.3091 3182.3209 3218.1821</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">4.2941 7.3686 8.7880 11.2284 2.8537 11.0201 7.8999 4.4615 6.0738 2.8815 2.9969 8.5955 2.9405 5.0215 7.2524 4.0911 8.8397 2.1570 7.1273 1.5440 8.1019 1.3616 8.9246 1.4664 2.2639 1.3639 1.3593 5.8860 1.8935 3.8573 3.7952 2.7040 1.3743 1.1566 1.1219 1.8400 2.3344 1.9544 1.4990 5.7729 3.7584 1.0890 2.4835 7.4437 6.2676 8.0195 12.8262 1.0609 1.0994 1.0889 1.0893 1.0965 1.0970 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0044 0.0162 0.0540 0.1360 0.0657 0.3848 0.3429 0.2471 0.5231 0.2800 0.3954 1.1507 0.4601 0.7918 1.6526 0.9604 2.2121 0.6360 2.1164 0.5132 2.9928 0.5472 3.7918 0.6238 1.1665 0.7362 0.7703 3.3550 1.1040 2.3157 2.4476 1.8427 1.0024 0.8599 0.9349 1.6778 2.1544 1.9214 1.4925 6.3664 4.3691 1.2880 3.1974 10.8688 9.4910 12.8015 22.7411 5.6257 6.0110 6.3393 6.4155 6.4971 6.5457 6.6950</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">3.5823 0.3303 1.5842 0.2313 6.5419 0.7571 1.5425 4.0913 1.1549 0.0472 12.1110 19.5918 0.1966 6.4846 1.0927 7.8518 0.4237 7.2493 23.4245 64.3201 104.5196 18.6064 44.5537 42.0502 0.0001 0.1001 0.7326 147.9486 90.6379 18.3117 97.8938 44.4147 12.3229 1.4385 2.2299 25.1086 8.1049 53.3098 15.7077 5.9096 12.7371 20.5448 76.1245 1.9959 24.9254 30.8293 377.3384 10.4014 1.9660 6.0123 1.6270 4.2930 0.5501 7.4697</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.12 -0.19 0.00 -0.12 -0.19 0.00 0.00 -0.37 0.00 0.00 0.34 0.00 0.00 -0.36 0.00 0.00 0.35 0.00 0.00 -0.34 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 0.00 0.16 0.00 0.00 -0.14 0.00 0.00 -0.24 0.00 0.00 0.27 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 -0.05 0.14 -0.09 0.39 -0.14 0.09 0.39 0.00 0.00 0.21 0.00 0.00 -0.29 0.00 0.00 -0.25 0.00 0.00 -0.12 0.00 0.00 -0.09 0.07 0.22 0.00 -0.15 -0.10 0.00 -0.26 0.26 0.00 0.01 -0.20 0.00 0.01 -0.24 0.00 0.10 0.13 0.00 0.16 -0.08 0.00 -0.12 0.12 0.00 -0.07 -0.19 0.00 0.10 -0.20 0.00 -0.07 -0.07 0.00 0.13 -0.09 0.00 0.04 -0.02 0.00 0.15 0.21 0.00 0.15 0.21 0.00 0.31 -0.13 0.00 -0.14 -0.22 0.00 0.17 -0.25 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               <property>
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                        x3="-4.122386"
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                        x3="-1.075066"
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                        x3="0.379655"
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                        z3="0.053443"/>
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                        z3="0.236999"/>
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                        id="a10"
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                        y3="1.11643"
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                        z3="-0.088636"/>
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                        x3="2.34162"
                        y3="1.298992"
                        z3="0.058171"/>
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                        x3="3.174063"
                        y3="0.167366"
                        z3="-0.03686"/>
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                        z3="0.177046"/>
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                        id="a19"
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                        id="a20"
                        x3="2.773636"
                        y3="2.303199"
                        z3="0.096545"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.55879999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7ClO2/c11-8-3-1-7(2-4-8)9-5-6-10(12)13-9/h1-5H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,6,5,13,4,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:20ClOO1C3C3CC3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s4;;s4s6;s2s3s6;s5;s5;s9;s10;s1s11s12;s6;s6;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
