<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084187</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.9063"
                        y3="-1.6320"
                        z3="0.0006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8269"
                        y3="3.2118"
                        z3="-0.0011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9207"
                        y3="-2.4352"
                        z3="-0.0007"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.9332"
                        y3="1.8267"
                        z3="0.0008"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.5365"
                        y3="-2.2675"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0908"
                        y3="-0.4013"
                        z3="0.0002"/>
                  <atom elementType="C" id="a7" x3="0.2250" y3="1.0073" z3="0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2842"
                        y3="-0.9961"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2347"
                        y3="-1.2104"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5125"
                        y3="1.5682"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4346"
                        y3="-0.0524"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1820"
                        y3="1.2587"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5045"
                        y3="-0.6311"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6440"
                        y3="0.7533"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1368"
                        y3="-2.2936"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.6508"
                        y3="2.6466"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.4724"
                        y3="-0.3604"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.9911"
                        y3="1.9812"
                        z3="0.0012"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.6284"
                        y3="1.2143"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8008"
                        y3="3.4102"
                        z3="-0.9531"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0008"
                        y3="-3.4040"
                        z3="-0.0018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
               </bondArray>
               <formula concise="C 9 H 7 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.5614999999999</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/C9H7ClN2O2/c10-6-1-2-9-7(5-6)8(11-13)3-4-12(9)14/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,9,13,6,8,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:21ClOONN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;;s4s6;s5s6;s6;s7;s8;s4s11;s1s9;s10s13;s9;s10;s11;s12;s14;s2;s3;/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-22517.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=000084187.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000084187</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 16 16 14 14 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="21">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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="21">3 0 0 2 2 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="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">13 4 20 5 21 7 12 8 7 8 9 10 11 13 15 14 16 12 17 18 14 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7225 1.3892 0.9728 1.3943 0.9721 1.4187 1.3719 1.2962 1.415 1.4981 1.4011 1.4044 1.4879 1.3957 1.0876 1.3944 1.0872 1.3352 1.0825 1.0847 1.3914 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">4 5 2 2 7 3 7 7 8 4 4 6 5 5 6 6 6 13 7 7 14 8 8 12 4 4 11 1 1 9 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">20 21 7 12 12 8 8 9 9 6 10 10 6 11 11 13 15 15 14 16 16 12 17 17 11 18 18 9 14 14 13 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">101.9314 101.6343 120.8899 118.8463 120.2637 108.132 118.8347 119.8302 121.3351 119.8363 121.1811 118.9826 124.6165 118.1387 117.2447 120.2045 120.108 119.6875 120.6984 120.8484 118.4532 118.4577 124.1072 117.4351 125.3629 113.7784 120.8587 119.9496 119.7732 120.2771 120.0072 119.1448 120.848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">20 20 21 2 2 12 12 2 2 7 7 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 6 6 15 15 7 7 16 16 8 8 17 17 1 1 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 2 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">4 4 5 7 7 7 7 12 12 12 12 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">7 12 8 6 10 6 10 11 18 11 18 6 11 4 10 4 10 5 11 5 11 13 15 13 15 14 16 14 16 12 17 12 17 1 14 1 14 13 19 13 19 4 18 4 18 10 19 10 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">89.2722 -90.619 179.9916 -179.9081 0.0776 -0.0184 179.9673 179.8987 -0.0927 0.0067 -179.9847 179.9973 -0.0325 0.0323 -179.9537 -179.9579 0.0561 179.9361 -0.0344 -0.0738 179.9557 -0.0332 179.9757 179.9769 -0.0143 179.9721 -0.0026 -0.0421 179.9832 -179.9494 0.0403 0.023 -179.9873 179.9951 -0.0048 -0.0138 179.9863 0.0047 -179.9814 179.9799 -0.0062 -0.0097 179.9812 180.0 -0.0092 -179.9807 0.0052 0.0192 -179.9949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">114</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5253 NPrTT= 26879 LenC2= 4782 LenP2D= 16531.</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= 162 RedAO= T EigKep= 4.63D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 9 out of a maximum of 114</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="57">0.00267 0.00994 0.01268 0.01381 0.01562 0.01700 0.01761 0.01893 0.01923 0.02097 0.02104 0.02113 0.02167 0.02171 0.02184 0.02272 0.02593 0.03415 0.15118 0.15868 0.15993 0.15999 0.16056 0.16340 0.18050 0.20672 0.21592 0.22447 0.23830 0.24062 0.24509 0.25000 0.25216 0.27695 0.27877 0.31746 0.33897 0.35113 0.35138 0.35207 0.35404 0.35880 0.38278 0.39169 0.41601 0.41746 0.44244 0.45519 0.45950 0.47241 0.48215 0.49618 0.51458 0.52776 0.54139 0.61106 0.75573</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.32039152D-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">0.00144864 0.00000368 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00005172 0.00005160 0.00005160</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="104">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="104">3.44624 2.73032 1.88786 2.78696 1.87156 2.66577 2.62795 2.52703 2.70907 2.80135 2.68229 2.67937 2.75715 2.64625 2.06522 2.65848 2.06445 2.59789 2.05985 2.06313 2.66898 2.06618 1.83473 1.77495 2.06208 2.03440 2.14334 1.90976 2.09512 2.06501 2.12299 2.05603 2.11664 2.11041 2.04383 2.19499 2.04420 2.09193 2.06757 2.12366 2.09335 2.09147 2.09797 2.10622 2.07887 2.09806 2.11043 2.00933 2.16325 2.08124 2.07175 2.13017 2.07518 2.10362 2.10437 1.63052 -1.81408 3.14119 2.97260 -0.18405 0.15413 -3.00251 -2.97094 0.18991 -0.14772 3.01313 3.12766 0.00614 -0.05159 3.10501 3.10185 -0.02475 3.10838 -0.05151 -0.04545 3.07785 0.00844 -3.13871 -3.12111 0.01492 -3.10440 0.06745 0.02167 -3.08966 -3.09899 0.03280 0.06268 -3.08872 -3.13902 0.01113 0.00832 -3.12473 -0.00202 -3.13598 3.10920 -0.02476 0.03270 -3.12991 -3.09898 0.02159 3.13561 -0.01361 -0.01449 3.11947</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="104">0.00012 0.00042 0.00007 -0.00047 -0.00003 0.00000 0.00000 0.00016 -0.00003 0.00008 0.00004 0.00000 -0.00023 -0.00012 -0.00001 -0.00006 -0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00001 -0.00003 0.00015 -0.00012 0.00007 0.00005 0.00003 -0.00004 -0.00006 0.00011 -0.00003 -0.00003 0.00007 0.00004 -0.00009 0.00005 -0.00001 -0.00004 0.00005 -0.00003 -0.00003 0.00005 0.00005 -0.00003 -0.00002 -0.00007 0.00004 0.00004 -0.00003 -0.00005 0.00007 -0.00004 0.00004 0.00000 0.00006 0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="104">-0.00036 0.00017 0.00045 -0.00148 0.00010 0.00037 0.00048 0.00006 0.00000 0.00016 0.00003 -0.00001 -0.00042 0.00014 0.00013 0.00000 0.00001 0.00038 0.00020 0.00003 0.00033 0.00013 -0.00016 0.00090 -0.00043 0.00014 -0.00015 0.00034 0.00017 -0.00019 0.00002 0.00014 -0.00015 0.00001 -0.00046 0.00069 -0.00022 0.00046 -0.00044 -0.00002 0.00007 0.00000 -0.00006 0.00054 -0.00023 -0.00031 -0.00030 0.00031 -0.00002 0.00017 0.00037 -0.00054 0.00018 -0.00017 -0.00001 0.00251 0.00400 -0.00052 -0.00037 -0.00027 -0.00198 -0.00188 0.00033 0.00013 0.00186 0.00166 0.00125 0.00018 0.00031 0.00021 0.00024 0.00014 0.00035 0.00134 0.00042 0.00141 0.00000 0.00002 -0.00006 -0.00005 -0.00028 -0.00030 -0.00017 -0.00019 -0.00046 -0.00012 -0.00154 -0.00120 -0.00011 -0.00013 -0.00013 -0.00014 0.00006 -0.00006 0.00008 -0.00004 0.00002 0.00024 -0.00032 -0.00010 0.00008 0.00020 0.00010 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="104">0.00044 0.00116 -0.00016 -0.00055 -0.00011 -0.00009 -0.00012 0.00017 -0.00008 0.00008 0.00008 0.00003 -0.00043 -0.00025 -0.00009 -0.00010 -0.00003 -0.00020 -0.00001 -0.00006 -0.00011 -0.00009 0.00012 0.00053 -0.00072 -0.00011 0.00000 0.00003 -0.00022 -0.00010 0.00033 -0.00005 -0.00018 0.00022 0.00043 -0.00065 0.00024 -0.00027 -0.00005 0.00032 -0.00010 -0.00019 0.00029 -0.00008 0.00003 0.00005 -0.00003 -0.00006 0.00008 -0.00014 -0.00035 0.00049 -0.00024 0.00026 -0.00002 0.00477 0.00196 -0.00030 -0.00185 -0.00247 0.00117 0.00055 0.00149 0.00248 -0.00160 -0.00060 0.00038 -0.00062 -0.00052 0.00009 -0.00094 -0.00032 -0.00061 0.00030 -0.00018 0.00072 0.00042 0.00020 0.00001 -0.00021 0.00070 0.00055 0.00006 -0.00008 0.00032 0.00010 -0.00068 -0.00090 -0.00020 -0.00028 0.00003 -0.00005 0.00009 -0.00006 0.00023 0.00008 0.00132 0.00023 0.00154 0.00045 -0.00007 0.00008 0.00001 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="104">0.00008 0.00133 0.00028 -0.00203 -0.00002 0.00026 0.00033 0.00023 -0.00009 0.00027 0.00012 0.00002 -0.00082 -0.00010 0.00005 -0.00011 -0.00002 0.00018 0.00020 -0.00003 0.00022 0.00005 -0.00003 0.00143 -0.00081 0.00035 0.00005 0.00037 -0.00004 -0.00030 0.00035 0.00003 -0.00029 0.00026 -0.00005 0.00002 0.00006 0.00019 -0.00049 0.00029 -0.00004 -0.00019 0.00023 0.00046 -0.00020 -0.00025 -0.00038 0.00028 0.00009 0.00002 0.00002 -0.00004 -0.00006 0.00010 -0.00003 0.00730 0.00593 -0.00082 -0.00222 -0.00273 -0.00079 -0.00130 0.00185 0.00264 0.00025 0.00104 0.00164 -0.00045 -0.00020 0.00031 -0.00069 -0.00017 -0.00025 0.00165 0.00024 0.00214 0.00043 0.00022 -0.00006 -0.00026 0.00041 0.00025 -0.00011 -0.00027 -0.00014 -0.00002 -0.00223 -0.00211 -0.00031 -0.00041 -0.00010 -0.00020 0.00015 -0.00012 0.00030 0.00003 0.00133 0.00047 0.00121 0.00035 0.00001 0.00028 0.00011 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="104">3.44631 2.73165 1.88815 2.78493 1.87155 2.66603 2.62828 2.52726 2.70898 2.80162 2.68240 2.67939 2.75632 2.64615 2.06526 2.65837 2.06444 2.59807 2.06005 2.06310 2.66920 2.06622 1.83469 1.77638 2.06126 2.03475 2.14340 1.91013 2.09508 2.06471 2.12334 2.05606 2.11635 2.11067 2.04378 2.19501 2.04426 2.09213 2.06708 2.12396 2.09331 2.09128 2.09820 2.10667 2.07867 2.09781 2.11005 2.00962 2.16333 2.08126 2.07177 2.13013 2.07512 2.10371 2.10433 1.63783 -1.80815 3.14036 2.97038 -0.18678 0.15334 -3.00382 -2.96909 0.19256 -0.14747 3.01417 3.12930 0.00569 -0.05179 3.10532 3.10116 -0.02492 3.10813 -0.04986 -0.04521 3.07999 0.00887 -3.13848 -3.12118 0.01466 -3.10398 0.06770 0.02156 -3.08994 -3.09913 0.03278 0.06045 -3.09082 -3.13932 0.01072 0.00822 -3.12492 -0.00187 -3.13611 3.10951 -0.02473 0.03403 -3.12944 -3.09777 0.02194 3.13562 -0.01333 -0.01438 3.11986</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">0.000471 0.000080 0.007540 0.001450</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.963949e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">13 4 20 5 21 7 12 8 7 8 9 10 11 13 15 14 16 12 17 18 14 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.8237 1.4448 0.999 1.4748 0.9904 1.4107 1.3907 1.3372 1.4336 1.4824 1.4194 1.4179 1.459 1.4003 1.0929 1.4068 1.0925 1.3747 1.09 1.0918 1.4124 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">4 5 2 2 7 3 7 7 8 4 4 6 5 5 6 6 6 13 7 7 14 8 8 12 4 4 11 1 1 9 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">20 21 7 12 12 8 8 9 9 6 10 10 6 11 11 13 15 15 14 16 16 12 17 17 11 18 18 9 14 14 13 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">105.122 101.6973 118.1483 116.5625 122.8046 109.4211 120.0415 118.3165 121.6384 117.802 121.2746 120.9177 117.1028 125.7637 117.1242 119.859 118.4633 121.677 119.9404 119.8323 120.2046 120.6773 119.1105 120.2098 120.9188 115.1263 123.945 119.2462 118.7024 122.0497 118.8989 120.5284 120.5712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">20 20 21 2 2 12 12 2 2 7 7 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 6 6 15 15 7 7 16 16 8 8 17 17 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 4 5 7 7 7 7 12 12 12 12 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">7 12 8 6 10 6 10 11 18 11 18 6 11 4 10 4 10 5 11 5 11 13 15 13 15 14 16 14 16 12 17 12 17 1 14 1 14 13 19 13 19 4 18 4 18 10 19 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">93.4219 -103.9392 179.9767 170.3172 -10.5454 8.8312 -172.0314 -170.2223 10.8811 -8.4638 172.6397 179.2018 0.3517 -2.9557 177.9038 177.7227 -1.4179 178.0973 -2.951 -2.6041 176.3475 0.4837 -179.8346 -178.8266 0.8551 -177.8688 3.8647 1.2417 -177.0248 -177.5589 1.8794 3.5912 -176.9705 -179.8523 0.6376 0.4765 -179.0336 -0.1156 -179.6787 178.1443 -1.4187 1.8735 -179.3308 -177.5586 1.2371 179.6571 -0.78 -0.8303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.9063"
                                 y3="-1.6320"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.8269"
                                 y3="3.2118"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.9207"
                                 y3="-2.4352"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.9332"
                                 y3="1.8267"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.5365"
                                 y3="-2.2675"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0908"
                                 y3="-0.4013"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.2250" y3="1.0073" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2842"
                                 y3="-0.9961"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2347"
                                 y3="-1.2104"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5125"
                                 y3="1.5682"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4346"
                                 y3="-0.0524"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.1820"
                                 y3="1.2587"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5045"
                                 y3="-0.6311"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6440"
                                 y3="0.7533"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.1368"
                                 y3="-2.2936"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.6508"
                                 y3="2.6466"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.4724"
                                 y3="-0.3604"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.9911"
                                 y3="1.9812"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.6284"
                                 y3="1.2143"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.8008"
                                 y3="3.4102"
                                 z3="-0.9531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0008"
                                 y3="-3.4040"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.5614999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7ClN2O2/c10-6-1-2-9-7(5-6)8(11-13)3-4-12(9)14/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,9,13,6,8,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:21ClOONN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;;s4s6;s5s6;s6;s7;s8;s4s11;s1s9;s10s13;s9;s10;s11;s12;s14;s2;s3;/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">0.8549841 0.4472348 0.2939408</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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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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">8   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">9   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">10  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">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  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">21  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="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">0.74381 1.22405 0.97432 1.00990 1.08759 0.92240 1.78992 1.79671 1.80239 0.22780 0.22731 0.22760 0.76654 0.85222 0.91627 0.66322 0.80678 0.96453 1.13247 0.85922 0.96470 0.93778 1.40023 0.89295 1.11436 0.51109 0.22969 0.31592 1.13242 0.85931 0.95998 0.92015 0.97774 1.10284 1.34192 0.27916 0.30699 0.54440 1.15909 0.83112 0.82597 0.68774 1.00825 0.82288 1.24465 0.12309 0.04648 0.42045 1.15998 0.82998 0.91076 0.78595 0.79516 1.10275 0.93330 0.03112 0.24529 0.29595 1.17429 0.81383 0.75180 0.44542 0.91508 0.90264 0.81043 -0.08769 -0.21602 0.22190 1.17430 0.81386 0.76057 0.32053 0.86974 0.90423 0.83064 -0.04262 -0.12085 0.20434 1.17430 0.81393 0.76377 0.37915 0.90934 0.87803 0.81545 -0.03207 0.05945 0.22176 1.17430 0.81397 0.74845 0.55271 0.90348 0.96631 0.77305 0.00419 0.20197 0.20784 1.17429 0.81409 0.74859 0.51614 0.90529 0.95365 0.78969 0.03479 0.18666 0.25470 1.17425 0.81412 0.74386 0.52919 0.94711 0.90054 0.81126 0.14979 -0.06154 0.25740 1.17432 0.81407 0.76305 0.42438 0.84424 0.98447 0.80241 0.08757 0.11150 0.23190 1.17433 0.81397 0.74832 0.62895 0.85739 0.90864 0.84473 -0.02189 -0.01372 0.25655 1.17434 0.81406 0.75301 0.51377 0.95058 0.90969 0.77436 0.13688 -0.06380 0.22421 0.51055 0.19645 0.51476 0.21929 0.50830 0.21234 0.51631 0.22801 0.51530 0.22809 0.49477 0.13963 0.49413 0.13342</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3853 2.7778 -1.7709</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5737</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8886 -75.9747 -89.1357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0144 1.5259 -6.7353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8890 7.0250 -6.1360 5.0144 1.5259 -6.7353</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.2510 19.0099 0.0137 -52.1105 19.8246 -0.1619 -26.7606 16.1256 -23.3604 5.4995</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2688.7811 -1306.2789 -94.4110 204.0355 -0.4701 241.9811 -79.6538 0.2093 -1.0195 -590.9106 -498.3900 -255.2725 -2.4325 19.1215 32.6545</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.912576"
                                 y3="-1.731972"
                                 z3="0.046075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.775048"
                                 y3="3.271841"
                                 z3="0.030057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.884207"
                                 y3="-2.662099"
                                 z3="0.013944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.936845"
                                 y3="1.84727"
                                 z3="-0.148634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.458442"
                                 y3="-2.286863"
                                 z3="-0.023688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.021239"
                                 y3="-0.388839"
                                 z3="-0.032485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.211243"
                                 y3="1.031675"
                                 z3="-0.066908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.349065"
                                 y3="-0.954118"
                                 z3="-0.016317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.170479"
                                 y3="-1.221246"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.512736"
                                 y3="1.593491"
                                 z3="-0.038355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.458541"
                                 y3="-0.007728"
                                 z3="0.02998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.227577"
                                 y3="1.346659"
                                 z3="-0.017065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.447489"
                                 y3="-0.646681"
                                 z3="0.008212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.639887"
                                 y3="0.752482"
                                 z3="-0.001794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.028437"
                                 y3="-2.304588"
                                 z3="0.023586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.635818"
                                 y3="2.678771"
                                 z3="-0.016174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.477971"
                                 y3="-0.388394"
                                 z3="0.093307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.015486"
                                 y3="2.101263"
                                 z3="0.024426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.647768"
                                 y3="1.175434"
                                 z3="0.025709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.662006"
                                 y3="3.639001"
                                 z3="-0.892137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.831883"
                                 y3="-3.651057"
                                 z3="0.004281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.5614999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7ClN2O2/c10-6-1-2-9-7(5-6)8(11-13)3-4-12(9)14/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,9,13,6,8,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:21ClOONN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;;s4s6;s5s6;s6;s7;s8;s4s11;s1s9;s10s13;s9;s10;s11;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 6.856546 0.000000 6.860206 6.297655 0.000000 6.030404 1.444822 4.914576 0.000000 5.400056 5.600813 1.474797 4.168780 0.000000 4.117364 3.746807 3.689374 2.435487 2.406663 0.000000 4.620647 2.449595 4.819991 1.410666 3.715159 1.433578 0.000000 5.319194 4.265018 2.296688 2.834644 1.337246 1.482409 2.525964 0.000000 2.789633 4.896305 4.303107 3.725415 2.836782 1.419406 2.449546 2.533719 0.000000 4.101837 2.838221 6.119305 2.465160 4.887255 2.480773 1.417864 3.831541 2.835729 0.000000 6.600334 3.686424 2.688333 2.405926 2.489485 2.509673 2.866617 1.459018 3.826658 4.282478 0.000000 6.869021 2.412133 4.062299 1.390652 3.714040 2.840663 2.459582 2.462795 4.259251 3.748510 1.374744 0.000000 1.823670 5.073464 5.699905 4.206911 4.236450 2.440251 2.797019 3.809060 1.400337 2.427818 4.947511 5.082351 0.000000 2.791871 4.243815 6.494246 3.743411 5.102391 2.856724 2.445506 4.338714 2.460643 1.406805 5.154891 4.903620 1.412365 0.000000 2.940519 5.860815 3.928955 4.596728 2.487391 2.165106 3.436080 2.734570 1.092867 3.928537 4.175478 4.892329 2.182338 3.455878 0.000000 4.964087 2.483172 6.996887 2.706941 5.850813 3.466607 2.178282 4.701852 3.927714 1.092462 4.897263 4.086606 3.423162 2.172314 5.020394 0.000000 7.511832 4.550507 2.351295 3.393236 2.774233 3.501470 3.956332 2.205516 4.723391 5.371440 1.090025 2.141513 5.931697 6.224053 4.897384 5.964086 0.000000 7.917841 2.527815 4.765182 2.101241 4.656431 3.927537 3.400609 3.480513 5.344339 4.557036 2.181298 1.091764 6.115190 5.814047 5.980370 4.687195 2.533185 0.000000 2.919512 4.894512 7.575850 4.636856 6.169548 3.949943 3.440778 5.431860 3.446983 2.176520 6.219880 5.877996 2.181990 1.093375 4.355623 2.511916 7.295635 6.727267 0.000000 7.117190 0.999013 6.742627 1.959243 6.041885 4.174844 2.870839 4.726082 5.270299 3.105247 4.168509 2.910600 5.370908 4.475175 6.246790 2.639952 5.012052 2.956957 5.048342 0.000000 7.012301 7.222032 0.990388 5.817744 1.936014 4.334019 5.585129 3.077767 4.682190 6.810493 3.662498 5.034164 6.074377 7.023636 4.088450 7.747741 3.327209 5.755284 8.079688 7.658777 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8005577 0.4474586 0.2873881</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= 157 157 158 158 158 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 5253 NPrTT= 26879 LenC2= 4776 LenP2D= 16435.</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= 162 RedAO= T EigKep= 5.12D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21.</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">-1065.96846109446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1065.97735187628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008890781818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.12164141968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144289543396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.06870725882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052934160858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.18411891048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115411651664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19270408751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008585177028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19317479061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000470703096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19334654130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171750688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19335209598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005554686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19355179120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199695221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19355166141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19355195535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000293938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19355208275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19355215155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19355215425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19355215452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.19355215452</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">-1066.19355215454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1066.19355215</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063065473296e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.373613169665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.312293116984e+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=89431090.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99592 IEndB=       99592 NGot=  4160749568 MDV=  4073483771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4073483771 LenY=  4073457086</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.45015924e-01 1.09286432e+00 -6.96732811e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 8 8 7 7 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">0.036820845 -0.026407657 0.000006734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004020716 0.018003154 0.013768837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039201818 -0.013762557 -0.000092225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013658723 -0.046426055 0.004827493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046716257 -0.028887172 -0.000107680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031241196 -0.018167903 0.000324670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327936 0.016380849 0.001275800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009159453 0.049769391 0.000378724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004109571 -0.006128217 -0.000112255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002131892 0.011219913 -0.000981403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019007395 -0.020086829 -0.000108802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014200799 0.040309667 0.000686452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027813171 0.010045060 0.000143995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006361288 0.012061097 -0.000369382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003657238 -0.003828297 0.000023455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002058361 0.004449224 0.001308006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000428246 -0.007032715 0.000053232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004481501 0.006204354 0.000951982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005045365 0.000996678 0.000064739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002283443 0.017627898 -0.022097464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007442269 -0.016339881 0.000055092</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049769391</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017359169</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21811799735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21821724640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099249047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21820064482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016601576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21822027504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019630217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21822054801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835783592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137287912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835807200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835793930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835818264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835818560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835818598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835818627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835818627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1066.21835819</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.062156144439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.345133598403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298676429501e+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=89431090.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99592 IEndB=       99592 NGot=  4160749568 MDV=  4073483771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4073483771 LenY=  4073457086</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-100.703309 -18.846864 -18.790598 -14.111796 -14.030488 -9.976748 -9.971096 -9.965940 -9.947380 -9.942770 -9.931070 -9.930455 -9.922764 -9.915068 -9.182321 -7.008118 -6.994336 -6.993992 -1.037064 -0.966156 -0.871159 -0.813743 -0.793843 -0.766287 -0.710363 -0.700878 -0.675947 -0.595632 -0.593209 -0.564187 -0.529937 -0.498628 -0.486724 -0.453988 -0.439138 -0.424220 -0.421348 -0.407014 -0.401718 -0.379281 -0.376887 -0.365472 -0.343170 -0.340205 -0.330473 -0.328209 -0.296614 -0.288910 -0.269371 -0.269208 -0.241635 -0.224799 -0.222510 -0.170230 -0.082245 -0.059770 -0.039731 -0.024524 -0.015341 0.025168 0.028662 0.037805 0.078270 0.095723 0.114159 0.117715 0.138129 0.149977 0.154916 0.157088 0.173979 0.198290 0.219065 0.235848 0.245518 0.246008 0.249509 0.270353 0.281392 0.283903 0.308625 0.311192 0.317997 0.334241 0.339824 0.345464 0.352011 0.358861 0.367582 0.385009 0.393995 0.397343 0.400215 0.405467 0.420630 0.429239 0.458185 0.463057 0.467264 0.501024 0.503429 0.522782 0.547957 0.575905 0.583094 0.586919 0.603669 0.612776 0.617503 0.642314 0.650742 0.656486 0.666983 0.678259 0.692815 0.702498 0.748579 0.757999 0.778318 0.810622 0.828525 0.864301 0.870364 0.876564 0.905820 0.930587 0.939860 0.963021 0.973626 0.992138 1.053995 1.065054 1.117490 1.131640 1.145383 1.187433 1.217334 1.312402 1.358585 1.410625 1.427046 1.440308 1.606323 1.626288 5.875022 5.908364 5.910923 8.814259 22.245326 22.449674 22.532246 22.559467 22.612486 22.665231 22.689466 22.707579 22.765806 31.452945 31.518514 41.412310 41.453951 217.716841</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">137.016889 29.118538 29.118689 22.046540 22.048044 15.954193 15.956187 15.955271 15.953573 15.953435 15.954854 15.954742 15.953325 15.954235 21.398106 20.479045 20.497557 20.497601 2.435215 2.485748 2.060526 1.923717 2.126027 2.230141 1.987461 1.737396 1.985177 1.785229 1.561352 1.897412 1.520422 1.477997 1.756617 1.672405 1.623557 1.538762 1.614135 1.451291 1.586304 1.562065 1.441759 1.919499 1.395726 1.766465 1.567787 1.744812 2.365825 1.702907 2.079732 1.981734 1.505642 2.129813 1.691392 1.955199 1.640601 1.530718 2.353399 2.128567 2.702175 2.541586 1.936481 1.809125 1.796603 1.679964 1.572858 1.872626 1.537894 1.502130 1.449553 1.470915 1.474408 1.196336 1.306070 1.037306 1.831923 1.490589 1.789494 1.668506 1.354171 1.662135 1.597379 1.408062 2.006560 1.884084 1.606402 1.550507 1.494868 2.272722 2.141316 1.678167 2.049851 1.577296 1.544017 2.186320 2.011445 1.981056 2.508963 1.687101 2.034128 2.264979 2.151547 2.491708 2.597628 2.380948 2.211712 2.211690 2.598434 2.461510 3.011803 2.901286 2.659251 2.801352 2.276524 2.496985 3.080992 2.398392 2.707755 2.592954 2.658029 2.452769 2.753736 3.097621 2.663449 2.703318 2.734593 2.779926 2.859807 2.817640 2.993380 2.895228 2.867908 2.727801 3.206432 3.174185 3.140628 2.703832 2.946092 2.816851 3.166094 3.270212 4.371329 3.759567 4.628193 4.583137 16.519089 16.516107 16.578958 34.863402 57.410872 57.402503 57.408992 57.404617 57.409274 57.402807 57.399191 57.386743 57.382258 80.069232 80.064037 105.851246 105.851865 561.928882</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.062156144439D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1031.099S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T21:09:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O N N 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="21">-0.003383 -0.358399 -0.424905 -0.169714 -0.090239 0.268327 0.285255 0.016879 -0.346273 -0.377905 -0.265991 -0.237909 -0.197274 -0.187109 0.293003 0.265944 0.279363 0.255672 0.256609 0.365604 0.372446</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               size="162">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">0.74383 1.22402 0.97461 1.01031 1.08810 0.92848 1.78931 1.79572 1.80250 0.22834 0.22782 0.22791 0.75246 0.83422 0.91398 0.70473 0.82748 0.98222 1.13254 0.85919 0.96703 0.94473 1.39050 0.86542 1.11660 0.51990 0.21969 0.35888 1.13251 0.85928 0.96226 0.93596 0.97929 1.05714 1.34181 0.33186 0.28822 0.55625 1.15923 0.83100 0.83237 0.72181 1.00096 0.80556 1.22443 0.10899 0.07974 0.41534 1.16021 0.82978 0.92114 0.84423 0.78938 1.02983 0.93391 0.10105 0.22143 0.31321 1.17432 0.81383 0.75157 0.47489 0.91515 0.89450 0.80438 -0.08328 -0.18751 0.23146 1.17433 0.81388 0.76138 0.34235 0.86722 0.89610 0.82755 -0.05626 -0.12709 0.20197 1.17434 0.81396 0.76712 0.35625 0.91165 0.87655 0.80499 -0.05420 0.00931 0.22095 1.17433 0.81399 0.74994 0.56437 0.89556 0.96782 0.76475 -0.01580 0.19708 0.20691 1.17432 0.81411 0.74877 0.52836 0.89449 0.94881 0.78881 0.04421 0.17738 0.25641 1.17427 0.81416 0.74412 0.53876 0.94609 0.89194 0.80799 0.14481 -0.04102 0.25949 1.17439 0.81414 0.76483 0.46158 0.82915 0.96778 0.79454 0.07877 0.10252 0.22914 1.17448 0.81397 0.74509 0.67267 0.82772 0.87816 0.83385 -0.03404 -0.03414 0.25488 1.17438 0.81410 0.75373 0.53285 0.94799 0.89840 0.76816 0.14047 -0.05511 0.22873 0.50591 0.19375 0.51140 0.22633 0.50606 0.21932 0.50972 0.22712 0.51109 0.23088 0.47994 0.14817 0.48561 0.14599</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O N N 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="21">-0.056041 -0.374488 -0.444564 -0.179424 -0.144172 0.210705 0.298585 0.119089 -0.318942 -0.375675 -0.280604 -0.216840 -0.132642 -0.203695 0.300340 0.262266 0.274624 0.263161 0.258037 0.371884 0.368396</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">-5.32726757e-01 1.42207113e+00 -6.16294518e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3541 3.6145 -1.5665</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1656</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.8766 -73.0645 -90.1035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3992 0.9546 -6.7833</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.5284 10.2837 -6.7553 4.3992 0.9546 -6.7833</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-100.0162 30.0891 2.5301 -51.4626 33.3330 2.0390 -25.6850 16.7884 -24.0174 4.6326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2724.1319 -1290.0214 -97.0237 186.3317 -10.3932 258.0735 -84.6383 -6.6520 7.8192 -630.8332 -500.5099 -277.0108 2.7227 14.6942 37.3833</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">-1066.2183582</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.972E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.602E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.6232956,7.6456778,-5.0223822,3.2707232,0.7097466,-5.0432352</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H7Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5327268 1.4220711 -0.6162945</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.91257614"
                        y3="-1.7319725"
                        z3="0.04607509">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000098747 -0.000063072 0.000005819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000186690 0.000386179 0.000147589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000551471 0.000029453 -0.000028847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000135207 -0.000490900 -0.000085429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000550002 -0.000213394 0.000014314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021914 -0.000015693 -0.000025062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000084506 -0.000021022 0.000035703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000172593 0.000340933 0.000141547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000251321 0.000015591 -0.000029509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000077642 0.000006658 -0.000003959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000257804 -0.000160887 -0.000057214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000111128 0.000073106 -0.000012414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000290299 0.000079572 0.000004005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010772 0.000052121 0.000001407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042808 0.000012319 -0.000000837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000041700 -0.000009721 -0.000001811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000030153 -0.000019315 -0.000018716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023823 -0.000026272 0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004037 -0.000018996 -0.000007073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000064335 0.000017240 -0.000072177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000078600 0.000026100 -0.000008511</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.77504838"
                        y3="3.27184073"
                        z3="0.03005722"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.88420694"
                        y3="-2.66209945"
                        z3="0.01394399"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.93684459"
                        y3="1.84726965"
                        z3="-0.14863419"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.45844176"
                        y3="-2.28686291"
                        z3="-0.02368794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.021239"
                        y3="-0.38883926"
                        z3="-0.03248461"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21124278"
                        y3="1.03167502"
                        z3="-0.06690751"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34906527"
                        y3="-0.95411815"
                        z3="-0.01631697"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.17047938"
                        y3="-1.22124586"
                        z3="0.00008006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51273641"
                        y3="1.59349104"
                        z3="-0.03835481"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.45854116"
                        y3="-0.00772792"
                        z3="0.02997952"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.22757736"
                        y3="1.34665913"
                        z3="-0.01706514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.44748866"
                        y3="-0.64668116"
                        z3="0.00821175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.63988687"
                        y3="0.75248244"
                        z3="-0.00179409"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.02843659"
                        y3="-2.30458772"
                        z3="0.02358628"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.63581791"
                        y3="2.67877087"
                        z3="-0.01617439"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.47797111"
                        y3="-0.38839409"
                        z3="0.09330734"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.01548636"
                        y3="2.10126253"
                        z3="0.02442574"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.64776837"
                        y3="1.1754338"
                        z3="0.02570906"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6620059"
                        y3="3.63900054"
                        z3="-0.89213732"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.83188329"
                        y3="-3.65105669"
                        z3="0.00428091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.5614999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7ClN2O2/c10-6-1-2-9-7(5-6)8(11-13)3-4-12(9)14/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,9,13,6,8,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:21ClOONN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;;s4s6;s5s6;s6;s7;s8;s4s11;s1s9;s10s13;s9;s10;s11;s12;s14;s2;s3;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084187</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H7ClN2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.91258"
                        y3="-1.73197"
                        z3="0.04608"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.77505"
                        y3="3.27184"
                        z3="0.03006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.88421"
                        y3="-2.6621"
                        z3="0.01394"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.93685"
                        y3="1.84727"
                        z3="-0.14863"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.45844"
                        y3="-2.28686"
                        z3="-0.02369"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.02124"
                        y3="-0.38884"
                        z3="-0.03249"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21124"
                        y3="1.03167"
                        z3="-0.06691"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34907"
                        y3="-0.95412"
                        z3="-0.01632"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.17048"
                        y3="-1.22125"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51274"
                        y3="1.59349"
                        z3="-0.03836"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.45854"
                        y3="-0.00773"
                        z3="0.02998"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.22758"
                        y3="1.34666"
                        z3="-0.01707"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.44749"
                        y3="-0.64668"
                        z3="0.00821"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.63989"
                        y3="0.75248"
                        z3="-0.00179"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.02844"
                        y3="-2.30459"
                        z3="0.02359"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.63582"
                        y3="2.67877"
                        z3="-0.01617"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.47797"
                        y3="-0.38839"
                        z3="0.09331"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.01549"
                        y3="2.10126"
                        z3="0.02443"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.64777"
                        y3="1.17543"
                        z3="0.02571"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.66201"
                        y3="3.6390"
                        z3="-0.89214"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.83188"
                        y3="-3.65106"
                        z3="0.00428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
               </bondArray>
               <formula concise="C 9 H 7 Cl 1 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.5614999999999</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/C9H7ClN2O2/c10-6-1-2-9-7(5-6)8(11-13)3-4-12(9)14/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,9,13,6,8,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:21ClOONN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;;s4s6;s5s6;s6;s7;s8;s4s11;s1s9;s10s13;s9;s10;s11;s12;s14;s2;s3;/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-23485.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=000084187-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000084187</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 16 16 14 14 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="21">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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="21">3 0 0 2 2 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="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000518 0.000155 0.018593 0.004039</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.232553e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">918.0826922224</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.912576"
                                 y3="-1.731972"
                                 z3="0.046075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.775048"
                                 y3="3.271841"
                                 z3="0.030057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.884207"
                                 y3="-2.662099"
                                 z3="0.013944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.936845"
                                 y3="1.84727"
                                 z3="-0.148634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.458442"
                                 y3="-2.286863"
                                 z3="-0.023688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.021239"
                                 y3="-0.388839"
                                 z3="-0.032485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.211243"
                                 y3="1.031675"
                                 z3="-0.066908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.349065"
                                 y3="-0.954118"
                                 z3="-0.016317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.170479"
                                 y3="-1.221246"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.512736"
                                 y3="1.593491"
                                 z3="-0.038355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.458541"
                                 y3="-0.007728"
                                 z3="0.02998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.227577"
                                 y3="1.346659"
                                 z3="-0.017065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.447489"
                                 y3="-0.646681"
                                 z3="0.008212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.639887"
                                 y3="0.752482"
                                 z3="-0.001794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.028437"
                                 y3="-2.304588"
                                 z3="0.023586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.635818"
                                 y3="2.678771"
                                 z3="-0.016174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.477971"
                                 y3="-0.388394"
                                 z3="0.093307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.015486"
                                 y3="2.101263"
                                 z3="0.024426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.647768"
                                 y3="1.175434"
                                 z3="0.025709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.662006"
                                 y3="3.639001"
                                 z3="-0.892137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.831883"
                                 y3="-3.651057"
                                 z3="0.004281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.5614999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7ClN2O2/c10-6-1-2-9-7(5-6)8(11-13)3-4-12(9)14/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,9,13,6,8,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:21ClOONN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;;s4s6;s5s6;s6;s7;s8;s4s11;s1s9;s10s13;s9;s10;s11;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 6.856546 0.000000 6.860206 6.297655 0.000000 6.030404 1.444822 4.914576 0.000000 5.400056 5.600813 1.474796 4.168780 0.000000 4.117363 3.746807 3.689374 2.435487 2.406663 0.000000 4.620647 2.449595 4.819991 1.410667 3.715160 1.433578 0.000000 5.319193 4.265018 2.296688 2.834644 1.337246 1.482408 2.525964 0.000000 2.789633 4.896305 4.303107 3.725416 2.836782 1.419406 2.449546 2.533718 0.000000 4.101837 2.838220 6.119305 2.465160 4.887255 2.480772 1.417863 3.831540 2.835729 0.000000 6.600334 3.686424 2.688333 2.405926 2.489485 2.509673 2.866617 1.459018 3.826657 4.282477 0.000000 6.869020 2.412133 4.062298 1.390651 3.714040 2.840663 2.459582 2.462795 4.259250 3.748509 1.374744 0.000000 1.823669 5.073464 5.699906 4.206912 4.236450 2.440252 2.797019 3.809060 1.400338 2.427818 4.947511 5.082350 0.000000 2.791870 4.243815 6.494246 3.743412 5.102391 2.856724 2.445506 4.338713 2.460643 1.406806 5.154891 4.903620 1.412365 0.000000 2.940519 5.860816 3.928955 4.596729 2.487391 2.165106 3.436080 2.734571 1.092867 3.928537 4.175479 4.892329 2.182338 3.455878 0.000000 4.964087 2.483172 6.996887 2.706942 5.850814 3.466607 2.178282 4.701852 3.927714 1.092462 4.897263 4.086605 3.423162 2.172315 5.020394 0.000000 7.511832 4.550507 2.351295 3.393236 2.774233 3.501470 3.956332 2.205516 4.723391 5.371439 1.090025 2.141513 5.931697 6.224052 4.897384 5.964086 0.000000 7.917841 2.527815 4.765182 2.101240 4.656431 3.927537 3.400609 3.480513 5.344339 4.557035 2.181298 1.091764 6.115191 5.814047 5.980371 4.687195 2.533186 0.000000 2.919512 4.894511 7.575849 4.636856 6.169548 3.949943 3.440777 5.431860 3.446983 2.176520 6.219879 5.877995 2.181990 1.093375 4.355623 2.511915 7.295635 6.727267 0.000000 7.117190 0.999013 6.742627 1.959243 6.041885 4.174844 2.870839 4.726082 5.270299 3.105247 4.168509 2.910601 5.370908 4.475176 6.246791 2.639952 5.012052 2.956957 5.048342 0.000000 7.012301 7.222032 0.990388 5.817745 1.936013 4.334019 5.585129 3.077768 4.682190 6.810493 3.662498 5.034164 6.074377 7.023636 4.088450 7.747741 3.327210 5.755285 8.079688 7.658778 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H7ClN2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.903636"
                                 y3="0.773574"
                                 z3="-0.011566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.745176"
                                 y3="-3.111355"
                                 z3="-0.113915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.537233"
                                 y3="3.135246"
                                 z3="0.000448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.600382"
                                 y3="-1.688374"
                                 z3="0.090223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.225044"
                                 y3="2.463159"
                                 z3="0.038958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.185422"
                                 y3="0.292701"
                                 z3="0.020747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.303781"
                                 y3="-1.135953"
                                 z3="0.029914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.403012"
                                 y3="1.138181"
                                 z3="0.00752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.115439"
                                 y3="0.860465"
                                 z3="0.009907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.847748"
                                 y3="-1.962576"
                                 z3="-0.001886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.68866"
                                 y3="0.451917"
                                 z3="-0.062379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.75299"
                                 y3="-0.921125"
                                 z3="-0.039144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.240137"
                                 y3="0.026281"
                                 z3="-0.001845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.128908"
                                 y3="-1.381618"
                                 z3="-0.016683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.208476"
                                 y3="1.949357"
                                 z3="0.005678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.736202"
                                 y3="-3.048533"
                                 z3="-0.043475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.602523"
                                 y3="1.042832"
                                 z3="-0.124247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.683567"
                                 y3="-1.48893"
                                 z3="-0.098922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.023297"
                                 y3="-2.009829"
                                 z3="-0.046474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.721831"
                                 y3="-3.509734"
                                 z3="0.801932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.274815"
                                 y3="4.089818"
                                 z3="0.028702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 Cl 1 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.5614999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7ClN2O2/c10-6-1-2-9-7(5-6)8(11-13)3-4-12(9)14/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,9,13,6,8,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:21ClOONN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;;s4s6;s5s6;s6;s7;s8;s4s11;s1s9;s10s13;s9;s10;s11;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8005578 0.4474586 0.2873881</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= 5253 NPrTT= 26879 LenC2= 4776 LenP2D= 16435.</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= 162 RedAO= T EigKep= 5.12D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21.</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">-1066.00678319885</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1065.97051977447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036263424373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.12105317716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150533402684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.07061920317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050433973990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.20204821570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131429012537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21633346721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014285251503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21774832102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001414853810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21815785805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000409537035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21818846113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030603077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21819107550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002614375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835210629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161030789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835218658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835226567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835244192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835248187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835248788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835248825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835248829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.21835248829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1066.21835249</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">1.062155913915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.345133027597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.298676068972e+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=89431354.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99856 IEndB=       99856 NGot=  4160749568 MDV=  4073483507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4073483507 LenY=  4073456822</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=  13203 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 4160749192 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=89337956.</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= 13203 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 8.84D-15 1.52D-09 XBig12= 8.42D+02 2.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 8.84D-15 1.52D-09 XBig12= 4.04D+02 3.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 8.84D-15 1.52D-09 XBig12= 2.38D+00 2.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 8.84D-15 1.52D-09 XBig12= 2.18D-03 6.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.84D-15 1.52D-09 XBig12= 7.35D-07 1.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 8.84D-15 1.52D-09 XBig12= 5.14D-11 6.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.84D-15 1.52D-09 XBig12= 4.46D-15 8.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 326 with 66 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 139.29 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">186.430 -10.068 180.189 0.195 -1.974 51.238</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.479 -31.891 488.594 1.064 -4.034 76.884</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">PT650.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T21:11:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-100.70333 -18.84687 -18.79060 -14.11180 -14.03048 -9.97675 -9.97110 -9.96594 -9.94738 -9.94277 -9.93107 -9.93046 -9.92276 -9.91507 -9.18234 -7.00814 -6.99436 -6.99402 -1.03707 -0.96616 -0.87116 -0.81375 -0.79384 -0.76629 -0.71037 -0.70088 -0.67595 -0.59563 -0.59321 -0.56419 -0.52994 -0.49863 -0.48673 -0.45399 -0.43914 -0.42422 -0.42135 -0.40702 -0.40172 -0.37928 -0.37689 -0.36547 -0.34317 -0.34021 -0.33047 -0.32821 -0.29662 -0.28891 -0.26937 -0.26921 -0.24164 -0.22480 -0.22251 -0.17023</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.08225 -0.05977 -0.03973 -0.02453 -0.01535 0.02517 0.02866 0.03780 0.07826 0.09572 0.11416 0.11772 0.13813 0.14998 0.15492 0.15709 0.17398 0.19828 0.21906 0.23585 0.24551 0.24603 0.24950 0.27033 0.28141 0.28389 0.30862 0.31119 0.31799 0.33424 0.33982 0.34546 0.35199 0.35886 0.36758 0.38500 0.39400 0.39733 0.40020 0.40546 0.42062 0.42922 0.45817 0.46307 0.46725 0.50102 0.50342 0.52274 0.54795 0.57590 0.58311 0.58693 0.60366 0.61278 0.61750 0.64231 0.65075 0.65648 0.66700 0.67827 0.69280 0.70249 0.74855 0.75797 0.77830 0.81063 0.82851 0.86430 0.87038 0.87656 0.90582 0.93060 0.93983 0.96303 0.97363 0.99211 1.05400 1.06508 1.11747 1.13170 1.14536 1.18742 1.21734 1.31238 1.35858 1.41063 1.42704 1.44032 1.60630 1.62628 5.87507 5.90839 5.91094 8.81424 22.24532 22.44967 22.53224 22.55946 22.61248 22.66523 22.68946 22.70758 22.76581 31.45294 31.51852 41.41230 41.45395 217.71682</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O N N 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="21">-0.056085 -0.374501 -0.444559 -0.179470 -0.144190 0.210742 0.298572 0.119129 -0.318916 -0.375760 -0.280597 -0.216831 -0.132639 -0.203708 0.300319 0.262315 0.274656 0.263194 0.258047 0.371890 0.368392</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.056085 -0.002611 -0.076167 -0.179470 -0.144190 0.210742 0.298572 0.119129 -0.018596 -0.113445 -0.005941 0.046363 -0.132639 0.054338</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">-8.30371980e-01 -1.28547361e+00 5.86869845e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86429584e+02 -1.00682031e+01 1.80189320e+02 1.94984933e-01 -1.97390103e+00 5.12375909e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9561 -0.0011 -0.0007 0.0018 5.2539 6.2246 72.7974 77.7657 127.7802</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">72.7961 77.7494 127.7799 139.9100 158.0520 231.5017 244.3070 282.4416 296.2998 338.4090 351.1585 378.4496 388.4044 428.6714 438.8710 482.5384 526.4630 537.5035 597.3285 624.7389 651.3353 701.5249 726.3198 753.2901 783.4292 811.6132 825.1476 885.4051 916.3871 930.9139 946.0359 988.1984 1059.3257 1077.2286 1125.6628 1144.8543 1187.9430 1229.6565 1253.4038 1324.4177 1331.8247 1353.1889 1382.2537 1386.8908 1439.6657 1461.4782 1534.6873 1560.2319 1605.7666 1624.6023 3165.5376 3178.4349 3185.8359 3189.6153 3217.0099 3443.6959 3582.9058</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">5.6334 5.9143 5.3615 10.5845 6.7961 7.5949 8.1561 6.6691 2.0820 1.6312 9.0194 7.8908 1.9817 1.7742 5.5937 3.7542 5.4240 4.0284 7.2673 6.4675 4.0576 7.0185 3.3892 5.6265 1.6848 1.4179 5.7299 10.3099 1.4011 1.2559 1.3323 5.0925 3.0094 2.5296 2.1010 1.3109 1.6452 1.4591 1.3265 1.4544 1.9492 2.5241 9.4457 1.9604 6.9853 3.2370 5.7554 7.7150 7.7684 7.3117 1.0885 1.0928 1.0969 1.0891 1.0973 1.0687 1.0675</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0176 0.0211 0.0516 0.1221 0.1000 0.2398 0.2868 0.3135 0.1077 0.1101 0.6553 0.6659 0.1761 0.1921 0.6348 0.5150 0.8857 0.6857 1.5277 1.4873 1.0142 2.0351 1.0534 1.8811 0.6093 0.5503 2.2986 4.7620 0.6932 0.6412 0.7025 2.9300 1.9897 1.7295 1.5685 1.0123 1.3680 1.2999 1.2279 1.5031 2.0370 2.7231 10.6331 2.2217 8.5302 4.0736 7.9867 11.0653 11.8018 11.3700 6.4266 6.5043 6.5595 6.5284 6.6909 7.4670 8.0739</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">1.0057 1.0430 0.9300 0.0682 2.5168 0.1117 3.2012 13.2809 47.1553 97.8019 3.6503 9.3080 91.4911 38.8111 4.5175 5.0298 1.3202 18.7822 27.1220 22.9935 2.3269 17.4654 3.6221 6.0684 45.4253 63.0490 41.2287 173.5301 13.5613 1.6834 3.4724 51.6685 33.6403 30.9382 3.1821 3.4085 8.6731 86.4189 12.1456 21.9308 39.7512 34.6824 32.5895 49.3086 73.3243 93.0999 40.3986 12.1145 2.6069 81.8269 0.7573 1.7618 3.2499 1.8846 2.1742 15.9814 76.5001</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 8 8 7 7 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="3591">0.00 0.00 0.18 -0.02 -0.01 0.11 0.00 0.00 -0.09 0.01 0.00 -0.04 0.01 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.27 -0.01 0.00 0.23 -0.01 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 0.09 0.00 0.00 -0.36 -0.02 0.00 0.39 -0.02 0.00 0.40 0.00 0.01 -0.30 0.19 0.05 0.13 0.01 0.00 -0.25 0.01 -0.01 0.05 0.00 -0.03 0.40 -0.02 -0.01 0.19 0.00 0.02 -0.15 -0.01 0.00 0.12 0.00 0.01 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.04 0.01 0.00 -0.08 -0.01 0.00 -0.07 0.01 0.00 -0.27 0.01 -0.01 -0.22 0.00 0.00 -0.01 0.04 0.30 0.55 -0.03 -0.01 0.32 0.00 0.01 0.07 -0.01 0.01 -0.10 0.00 0.00 0.24 0.00 0.00 0.02 0.01 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.32 0.01 0.00 0.15 -0.01 0.00 0.08 -0.01 0.00 0.11 0.00 0.00 -0.08 0.01 0.00 0.18 0.00 0.00 -0.45 0.02 -0.01 0.33 -0.02 0.00 0.22 -0.02 0.00 0.23 0.01 -0.01 0.40 -0.02 -0.07 -0.14 0.01 0.00 0.20 -0.19 0.28 -0.01 -0.14 -0.08 0.03 0.42 0.16 0.00 -0.05 -0.08 -0.07 0.26 -0.11 0.00 -0.03 -0.15 0.00 -0.02 -0.14 -0.02 0.04 -0.08 0.01 -0.07 -0.11 0.02 0.02 -0.10 0.01 0.01 -0.01 0.02 -0.02 -0.02 -0.02 -0.04 -0.04 0.02 0.01 -0.05 0.03 -0.12 -0.11 0.03 0.06 -0.11 0.01 0.02 0.02 0.03 -0.04 0.02 -0.02 0.03 -0.03 0.04 -0.14 -0.02 0.06 0.62 0.11 -0.01 -0.02 0.02 0.11 0.00 0.02 -0.05 0.04 0.01 0.00 -0.01 -0.01 0.47 0.02 -0.02 0.11 0.00 -0.01 -0.03 -0.01 0.00 0.13 0.01 -0.01 -0.05 -0.01 -0.01 -0.15 -0.01 0.00 -0.07 0.02 -0.01 -0.26 0.02 -0.01 0.00 -0.01 0.00 -0.17 -0.01 0.00 -0.24 -0.01 -0.01 -0.17 -0.02 0.00 -0.05 0.03 -0.02 -0.49 0.03 -0.01 -0.06 -0.02 0.00 -0.35 -0.09 -0.26 -0.18 0.06 0.01 0.18 -0.02 -0.15 0.01 0.35 -0.09 0.00 0.19 0.31 -0.01 0.04 -0.06 -0.02 -0.01 -0.03 0.03 -0.10 0.05 0.00 -0.02 0.06 0.01 -0.15 -0.01 0.02 -0.11 0.11 -0.04 -0.02 0.08 0.01 -0.11 -0.12 0.03 -0.02 -0.15 -0.01 -0.11 0.10 -0.02 -0.07 0.11 0.00 -0.15 0.11 -0.06 0.00 0.08 0.01 -0.17 -0.20 0.04 0.02 -0.20 -0.03 -0.04 0.16 0.02 0.31 -0.06 0.02 0.46 0.24 0.01 -0.01 -0.01 -0.06 0.02 0.00 0.00 0.01 0.03 0.33 0.00 -0.01 0.14 0.01 0.00 -0.42 -0.01 0.00 0.02 0.00 0.01 0.02 -0.01 0.00 -0.25 -0.01 0.01 0.34 -0.01 0.01 -0.06 0.00 -0.02 -0.16 0.00 -0.02 0.01 -0.01 0.01 0.21 -0.01 0.01 -0.05 -0.01 0.01 0.49 -0.01 0.01 -0.17 -0.01 -0.03 -0.22 0.01 -0.03 0.04 -0.01 0.02 -0.23 0.17 -0.09 -0.04 0.07 0.03 -0.12 0.22 -0.01 -0.02 -0.33 -0.05 -0.01 0.08 0.03 -0.05 -0.06 -0.06 0.03 -0.02 -0.10 0.09 -0.04 -0.04 -0.05 -0.03 -0.05 -0.08 -0.08 -0.08 -0.05 -0.06 0.09 0.03 0.06 0.08 -0.05 -0.09 -0.07 -0.08 -0.08 -0.06 0.08 0.03 0.19 0.08 0.03 0.19 0.07 -0.20 0.11 0.03 0.21 0.06 -0.08 -0.09 -0.07 -0.06 -0.07 -0.09 0.23 0.05 0.22 0.11 0.53 -0.16 -0.07 0.17 -0.01 0.22 0.07 0.01 0.02 -0.03 -0.03 0.01 0.01 0.00 0.05 -0.03 -0.02 -0.03 0.00 -0.02 -0.09 -0.01 -0.02 0.06 -0.01 -0.02 0.09 -0.02 -0.02 0.06 -0.02 0.02 -0.01 0.01 0.02 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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.5614999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7ClN2O2/c10-6-1-2-9-7(5-6)8(11-13)3-4-12(9)14/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,11,12,9,13,6,8,7,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:21ClOONN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;s3;;s4s6;s5s6;s6;s7;s8;s4s11;s1s9;s10s13;s9;s10;s11;s12;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
