<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146781</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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="-0.2403"
                        y3="2.5810"
                        z3="-0.3700"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.7963"
                        y3="-1.1978"
                        z3="-1.1578"/>
                  <atom elementType="N" id="a3" x3="3.6244" y3="0.1471" z3="0.6176"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3796"
                        y3="-0.0413"
                        z3="-0.4217"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0903"
                        y3="-0.1324"
                        z3="-0.1665"/>
                  <atom elementType="C" id="a6" x3="2.1907" y3="0.0558" z3="0.8843"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8980"
                        y3="1.0040"
                        z3="-0.1260"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6507"
                        y3="-1.3940"
                        z3="0.0341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2661"
                        y3="0.8790"
                        z3="0.1151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0189"
                        y3="-1.5189"
                        z3="0.2752"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8266"
                        y3="-0.3825"
                        z3="0.3158"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.6123"
                        y3="0.8055"
                        z3="-1.0759"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.0224"
                        y3="-0.8370"
                        z3="1.4978"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.8750"
                        y3="0.9259"
                        z3="1.4707"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0461"
                        y3="-2.2967"
                        z3="0.0247"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.9093"
                        y3="1.7547"
                        z3="0.1500"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.4550"
                        y3="-2.5007"
                        z3="0.4353"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.8917"
                        y3="-0.4799"
                        z3="0.5045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7589"
                        y3="-1.1325"
                        z3="-1.2802"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.1244"
                        y3="0.2625"
                        z3="1.4981"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8164"
                        y3="0.9834"
                        z3="0.0676"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">161.54469999999998</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/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21ClONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s5;s7;s8;s9s10;s4;s6;s6;s8;s9;s10;s11;s2;s3;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-12064.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=000146781.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000146781</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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 2 0 0 0 0 0 0 0 0 1 1 1 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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 4 19 6 20 21 5 6 12 7 8 13 14 9 10 15 11 16 11 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.726 1.4328 0.9725 1.4612 1.0191 1.0192 1.4947 1.5404 1.0951 1.3948 1.395 1.0963 1.0957 1.3948 1.3949 1.0865 1.3949 1.0871 1.3948 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 6 6 20 2 2 2 5 5 6 4 4 7 3 3 3 4 4 13 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">19 20 21 21 5 6 12 6 12 12 7 8 8 4 13 14 13 14 14 5 9 9 10 15 15 11 16 16 11 17 17 10 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">107.3563 109.3161 109.5492 106.314 108.9369 109.4694 104.7998 112.1418 110.984 110.2338 121.654 118.3431 120.0029 111.4591 107.6783 109.3157 110.0163 110.6142 107.6365 121.3088 118.6909 120.0003 119.9922 121.7764 118.224 120.0026 120.9108 119.0866 120.0056 120.0159 119.978 119.9963 120.0105 119.9932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">19 19 19 20 20 20 21 21 21 2 2 6 6 12 12 2 2 2 5 5 5 12 12 12 4 4 8 8 4 4 7 7 1 1 5 5 5 5 15 15 7 7 16 16 8 8 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 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 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">5 6 12 4 13 14 4 13 14 7 8 7 8 7 8 3 13 14 3 13 14 3 13 14 1 9 1 9 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-177.7988 -54.8477 63.3696 176.8388 -62.4109 54.2477 60.7141 -178.5356 -61.8769 -146.4014 33.6067 92.2637 -87.7281 -31.5142 148.4939 59.0985 -60.2727 -179.0591 -179.8731 60.7556 -58.0307 -55.6767 -175.048 66.1657 0.026 -179.9909 -179.9823 0.0008 179.9916 1.0001 -0.0004 -178.9919 179.987 -0.0277 0.0035 179.9887 -0.0043 -179.761 179.0227 -0.734 -0.0081 179.9407 -179.9937 -0.0448 0.0085 -179.9403 179.7654 -0.1835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">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= 4095 NPrTT= 20360 LenC2= 3874 LenP2D= 13400.</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= 138 RedAO= T EigKep= 7.20D-04 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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 113</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="57">0.00202 0.00627 0.00790 0.01616 0.02041 0.02152 0.02157 0.02157 0.02157 0.02160 0.02187 0.02197 0.02391 0.02974 0.05035 0.05314 0.05982 0.06471 0.08043 0.09036 0.12539 0.14519 0.15849 0.15938 0.16001 0.16006 0.16151 0.17071 0.18592 0.20147 0.20533 0.21945 0.22771 0.24887 0.25201 0.27722 0.28442 0.32764 0.34105 0.34211 0.34555 0.35147 0.35157 0.35270 0.35275 0.36553 0.40959 0.42367 0.42534 0.43686 0.44450 0.44813 0.46327 0.46470 0.46922 0.48649 0.52634</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.12201805D-07.</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">0.00198197 0.00000312 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000201 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="103">3.48304 2.75288 1.91388 2.80653 1.93428 1.93837 2.87394 2.96329 2.10272 2.67018 2.68107 2.08715 2.09208 2.65956 2.66721 2.06719 2.67142 2.06693 2.67223 2.07001 2.06978 1.78450 2.00283 1.99520 1.94840 1.92071 1.87254 1.92275 1.95294 1.90207 1.89259 2.14597 2.09604 2.04110 1.87672 1.88298 1.99490 1.89086 1.92449 1.89115 2.09111 2.04387 2.14816 2.11688 2.03962 2.12639 2.07238 2.09785 2.11295 2.09729 2.09105 2.09480 2.09051 2.08621 2.10644 -2.64977 -0.52115 1.53573 -2.54600 -0.50996 1.59459 1.45370 -2.79345 -0.68889 -2.85090 0.30430 1.35213 -1.77586 -0.74075 2.41445 0.73801 -1.29286 2.92341 2.84637 0.81550 -1.25142 -1.33839 2.91392 0.84701 0.03396 -3.11847 -3.12084 0.00991 3.11796 -0.04927 -0.01082 3.10513 3.12917 -0.00863 -0.00185 -3.13965 0.00389 3.13574 -3.11078 0.02107 -0.00558 -3.13902 3.13219 -0.00126 0.00458 3.13793 -3.12725 0.00610</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">0.00005 -0.00010 0.00012 0.00011 -0.00009 -0.00007 -0.00014 0.00010 -0.00001 -0.00004 0.00001 -0.00001 -0.00007 0.00000 -0.00005 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00016 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00002 -0.00003 0.00003 -0.00006 -0.00008 0.00008 0.00000 0.00024 -0.00004 -0.00011 -0.00003 -0.00010 0.00004 -0.00005 0.00006 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00003 0.00006 0.00000 0.00002 0.00006 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">0.00030 0.00013 -0.00011 0.00015 0.00004 0.00005 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00004 0.00007 -0.00004 -0.00004 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00036 0.00010 -0.00020 0.00000 -0.00007 0.00036 -0.00005 0.00014 -0.00016 -0.00021 -0.00007 0.00015 -0.00009 0.00005 -0.00007 0.00014 -0.00018 0.00010 -0.00006 -0.00012 -0.00001 0.00013 0.00003 -0.00017 0.00013 -0.00009 -0.00004 0.00013 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00004 -0.00074 -0.00039 -0.00046 -0.00233 -0.00255 -0.00259 -0.00224 -0.00245 -0.00250 0.00037 0.00085 -0.00012 0.00036 0.00016 0.00065 0.00188 0.00203 0.00215 0.00211 0.00225 0.00238 0.00185 0.00200 0.00212 -0.00013 0.00028 -0.00060 -0.00019 -0.00031 -0.00062 0.00014 -0.00016 0.00052 0.00037 0.00013 -0.00003 -0.00003 -0.00001 0.00029 0.00031 -0.00001 -0.00006 0.00015 0.00009 -0.00003 0.00002 -0.00006 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">-0.00031 -0.00025 0.00026 0.00008 -0.00021 -0.00018 -0.00033 -0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00021 0.00006 -0.00009 0.00006 -0.00003 -0.00005 -0.00011 -0.00006 -0.00002 -0.00001 0.00000 0.00021 0.00021 0.00023 -0.00042 0.00043 -0.00018 0.00048 -0.00054 -0.00024 0.00015 0.00008 0.00029 0.00026 -0.00050 0.00054 -0.00070 0.00019 -0.00004 0.00027 -0.00022 0.00006 -0.00024 0.00017 0.00011 -0.00020 0.00008 -0.00008 0.00006 0.00002 0.00004 -0.00008 0.00004 -0.00153 -0.00189 -0.00254 0.00124 0.00215 0.00226 0.00073 0.00164 0.00174 -0.00030 -0.00008 0.00020 0.00042 0.00068 0.00089 0.00149 0.00076 0.00061 0.00138 0.00065 0.00050 0.00150 0.00078 0.00062 -0.00107 -0.00028 -0.00128 -0.00049 0.00018 -0.00024 0.00039 -0.00003 0.00097 0.00122 0.00020 0.00045 -0.00002 0.00042 0.00043 0.00086 0.00019 0.00007 -0.00006 -0.00017 -0.00028 -0.00016 -0.00072 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">-0.00001 -0.00012 0.00015 0.00023 -0.00017 -0.00013 -0.00032 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00014 0.00001 -0.00013 0.00009 -0.00004 -0.00005 -0.00009 -0.00006 -0.00001 -0.00037 0.00010 0.00001 0.00021 0.00015 -0.00006 0.00038 -0.00004 0.00031 -0.00075 -0.00031 0.00031 -0.00001 0.00034 0.00019 -0.00036 0.00036 -0.00060 0.00013 -0.00016 0.00026 -0.00009 0.00009 -0.00041 0.00030 0.00002 -0.00024 0.00021 -0.00008 0.00003 0.00005 0.00006 -0.00014 0.00007 -0.00227 -0.00227 -0.00300 -0.00109 -0.00040 -0.00033 -0.00151 -0.00082 -0.00075 0.00007 0.00077 0.00008 0.00078 0.00084 0.00154 0.00337 0.00279 0.00276 0.00349 0.00290 0.00288 0.00336 0.00277 0.00275 -0.00120 0.00000 -0.00188 -0.00068 -0.00013 -0.00085 0.00053 -0.00019 0.00150 0.00159 0.00033 0.00042 -0.00005 0.00040 0.00072 0.00118 0.00018 0.00001 0.00009 -0.00008 -0.00032 -0.00014 -0.00077 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">3.48304 2.75275 1.91403 2.80676 1.93411 1.93824 2.87363 2.96329 2.10272 2.67018 2.68107 2.08717 2.09194 2.65957 2.66708 2.06728 2.67138 2.06689 2.67213 2.06994 2.06977 1.78413 2.00292 1.99521 1.94861 1.92086 1.87247 1.92313 1.95290 1.90238 1.89184 2.14566 2.09635 2.04109 1.87706 1.88317 1.99454 1.89122 1.92389 1.89128 2.09095 2.04413 2.14807 2.11698 2.03921 2.12669 2.07240 2.09761 2.11316 2.09721 2.09109 2.09485 2.09057 2.08608 2.10651 -2.65204 -0.52343 1.53273 -2.54710 -0.51036 1.59426 1.45219 -2.79427 -0.68964 -2.85083 0.30507 1.35221 -1.77507 -0.73992 2.41599 0.74138 -1.29007 2.92617 2.84986 0.81840 -1.24854 -1.33503 2.91670 0.84976 0.03276 -3.11848 -3.12272 0.00923 3.11783 -0.05013 -0.01029 3.10494 3.13067 -0.00704 -0.00152 -3.13923 0.00384 3.13615 -3.11006 0.02225 -0.00539 -3.13901 3.13228 -0.00134 0.00426 3.13779 -3.12802 0.00550</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">0.000242 0.000051 0.008109 0.001982</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.666699e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 4 19 6 20 21 5 6 12 7 8 13 14 9 10 15 11 16 11 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8431 1.4568 1.0128 1.4852 1.0236 1.0257 1.5208 1.5681 1.1127 1.413 1.4188 1.1045 1.1071 1.4074 1.4114 1.0939 1.4137 1.0938 1.4141 1.0954 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">4 6 6 20 2 2 2 5 5 6 4 4 7 3 3 3 4 4 13 1 1 5 5 5 10 7 7 11 8 8 11 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">19 20 21 21 5 6 12 6 12 12 7 8 8 4 13 14 13 14 14 5 9 9 10 15 15 11 16 16 11 17 17 10 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">102.2441 114.7534 114.3168 111.635 110.0485 107.2886 110.1652 111.8954 108.9804 108.4375 122.9551 120.0943 116.9462 107.5284 107.8868 114.2996 108.3383 110.2649 108.3548 119.812 117.1049 123.0804 121.2885 116.8617 121.833 118.7385 120.1979 121.0632 120.1658 119.8085 120.0233 119.7772 119.5313 120.6899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">19 19 19 20 20 20 21 21 21 2 2 6 6 12 12 2 2 2 5 5 5 12 12 12 4 4 8 8 4 4 7 7 1 1 5 5 5 5 15 15 7 7 16 16 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 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 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">5 6 12 4 13 14 4 13 14 7 8 7 8 7 8 3 13 14 3 13 14 3 13 14 1 9 1 9 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-151.8206 -29.86 87.9907 -145.8752 -29.2188 91.3635 83.2908 -160.0528 -39.4705 -163.3447 17.435 77.4712 -101.749 -42.4421 138.3377 42.285 -74.0752 167.4992 163.0849 46.7246 -71.701 -76.6843 166.9555 48.5299 1.9459 -178.6754 -178.8109 0.5678 178.6459 -2.8231 -0.6202 177.9108 179.2884 -0.4942 -0.1061 -179.8886 0.2231 179.6648 -178.2344 1.2074 -0.3194 -179.8526 179.4612 -0.072 0.2624 179.79 -179.1782</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.2403"
                                 y3="2.5810"
                                 z3="-0.3700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.7963"
                                 y3="-1.1978"
                                 z3="-1.1578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="3.6244" y3="0.1471" z3="0.6176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.3796"
                                 y3="-0.0413"
                                 z3="-0.4217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0903"
                                 y3="-0.1324"
                                 z3="-0.1665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.1907" y3="0.0558" z3="0.8843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8980"
                                 y3="1.0040"
                                 z3="-0.1260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6507"
                                 y3="-1.3940"
                                 z3="0.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2661"
                                 y3="0.8790"
                                 z3="0.1151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0189"
                                 y3="-1.5189"
                                 z3="0.2752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8266"
                                 y3="-0.3825"
                                 z3="0.3158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.6123"
                                 y3="0.8055"
                                 z3="-1.0759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.0224"
                                 y3="-0.8370"
                                 z3="1.4978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.8750"
                                 y3="0.9259"
                                 z3="1.4707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.0461"
                                 y3="-2.2967"
                                 z3="0.0247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.9093"
                                 y3="1.7547"
                                 z3="0.1500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.4550"
                                 y3="-2.5007"
                                 z3="0.4353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.8917"
                                 y3="-0.4799"
                                 z3="0.5045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7589"
                                 y3="-1.1325"
                                 z3="-1.2802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.1244"
                                 y3="0.2625"
                                 z3="1.4981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8164"
                                 y3="0.9834"
                                 z3="0.0676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">161.54469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21ClONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s5;s7;s8;s9s10;s4;s6;s6;s8;s9;s10;s11;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.364367 0.000000 4.672807 2.881449 0.000000 3.082727 1.432820 2.480880 0.000000 2.725152 2.382648 3.806827 1.494668 0.000000 3.722857 2.428423 1.461150 1.540437 2.518444 0.000000 1.725988 3.629296 4.662544 2.523401 1.394785 3.385241 0.000000 4.016510 2.728906 4.581696 2.481868 1.394963 3.301259 2.416028 0.000000 2.689980 4.736715 5.957027 3.798188 2.415851 4.596998 1.394795 2.789732 0.000000 4.515405 4.088074 5.894033 3.770779 2.415984 4.535572 2.789696 1.394884 2.415919 0.000000 3.992694 4.920103 6.479735 4.283975 2.789713 5.068392 2.416002 2.415994 1.394928 1.394788 0.000000 2.661357 2.013399 2.711085 1.095079 2.146046 2.176920 2.691341 3.345306 4.057816 4.518177 4.801250 0.000000 4.504577 2.689518 2.075960 2.175043 2.780262 1.096266 3.815068 3.098085 4.821592 4.276897 5.011636 3.080571 0.000000 3.256075 3.380134 2.096356 2.182218 2.768181 1.095721 3.200794 3.718187 4.357587 4.750655 5.015052 2.562943 1.769259 0.000000 4.897495 2.449556 4.449299 2.705314 2.173179 3.358041 3.412194 1.086507 3.875776 2.135337 3.388227 3.685818 2.929068 4.020783 0.000000 2.841959 5.707037 6.744795 4.684775 3.407063 5.425445 2.164499 3.876728 1.087095 3.394841 2.145216 4.780029 5.731940 5.031966 4.962606 0.000000 5.601525 4.723248 6.633489 4.635435 3.400414 5.321637 3.875852 2.154355 3.400086 1.086161 2.153866 5.455054 4.893252 5.618055 2.452143 4.289081 0.000000 4.844232 5.969252 7.543055 5.369993 3.875776 6.117746 3.400254 3.400138 2.154256 2.153945 1.086063 5.868895 6.007557 6.013705 4.280141 2.466621 2.480429 0.000000 4.859398 0.972545 2.447062 1.957092 3.218457 2.533766 4.389730 3.663487 5.589599 5.039439 5.857263 2.261034 2.889124 3.547639 3.305473 6.519961 5.656825 6.916757 0.000000 5.283545 3.821823 1.019116 3.363310 4.548685 2.039282 5.330293 5.262021 6.567439 6.512220 7.080273 3.637440 2.372194 2.345347 5.110135 7.315529 7.214799 8.111489 3.395521 0.000000 4.381853 3.215594 1.019197 2.688386 4.069658 2.042141 4.718418 5.060448 6.083581 6.352584 6.786511 2.489437 2.928782 2.396045 5.067524 6.770283 7.183635 7.857922 2.722481 1.631224 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3021918 0.7501081 0.5307186</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.92216 -9.91824 -9.91144 -9.90805 -9.90332 -9.90277 -9.19294 -7.01807 -7.00491 -7.00434 -0.93821 -0.83441 -0.82369 -0.77255 -0.71238 -0.67120 -0.64323 -0.57728 -0.55410 -0.52813 -0.47999 -0.46494 -0.44189 -0.42594 -0.40754 -0.40152 -0.40065 -0.38629 -0.37104 -0.35696 -0.33452 -0.32131 -0.31473 -0.29840 -0.28088 -0.26708 -0.23265 -0.21993 -0.20975 -0.19552</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.04068 -0.03811 0.01984 0.04827 0.08436 0.09730 0.10974 0.12462 0.12760 0.13663 0.14439 0.14610 0.15292 0.16721 0.17401 0.18970 0.21367 0.21996 0.24355 0.25015 0.25943 0.27989 0.27994 0.28910 0.31381 0.32748 0.33865 0.35572 0.36577 0.37537 0.38143 0.39150 0.40253 0.40486 0.40888 0.42117 0.43055 0.45185 0.47295 0.48368 0.49715 0.52324 0.52913 0.54112 0.58346 0.60173 0.61489 0.64006 0.65100 0.68983 0.69804 0.70442 0.72981 0.73844 0.75313 0.79987 0.81569 0.90363 0.91482 0.92411 0.93391 0.94826 0.95954 0.98950 1.02512 1.03978 1.04632 1.06893 1.13294 1.13567 1.17746 1.18312 1.21942 1.30595 1.32560 1.44401 1.48388 1.75160 5.87924 5.90267 5.92310 8.89009 22.30323 22.52454 22.56577 22.57976 22.63559 22.67622 22.69646 22.80161 31.46049 41.54184 217.81198</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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-0.36276 -0.46481 -0.57836 0.11715 -1.21424 -0.76335 -1.00022 0.03070 0.37803 0.52621 0.48815 -0.02182 -0.12841 -0.28811 -0.15994 -0.15062 0.05400 -0.12207 -0.42417 -0.27977 0.15870 -0.02134 -0.00036 0.02677 -0.00480 -0.05096 0.00761 0.00886 -0.01173 0.05801 0.02152 -0.01966 -0.00852 -0.07156 -0.02065 -0.00134</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Cl 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">5S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="138">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="138">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">0.74381 1.22405 0.97437 1.00964 1.08655 0.92302 1.80085 1.78637 1.80189 0.22709 0.22807 0.22753 0.90336 0.72143 0.91092 0.89534 0.59863 0.95219 1.13227 0.85952 0.93945 0.91397 1.06528 1.13990 1.26366 0.27573 0.39617 0.47666 1.15939 0.83102 0.84319 0.79134 0.93912 1.11882 1.00724 0.19432 0.40046 0.26339 1.17435 0.81400 0.74236 0.59222 0.89952 0.81782 0.87319 0.11139 0.05949 0.12142 1.17430 0.81386 0.75693 0.33227 0.90874 0.92054 0.79791 -0.18203 -0.30130 0.17741 1.17430 0.81423 0.73543 0.60818 0.79040 0.95961 0.89939 0.04096 0.30976 0.14029 1.17432 0.81382 0.74143 0.71409 0.94273 0.81678 0.85278 0.12951 -0.01097 0.26527 1.17435 0.81398 0.75494 0.53331 0.93455 0.94179 0.75657 0.07343 0.16440 0.21447 1.17434 0.81404 0.75342 0.49457 0.90782 0.94593 0.78115 0.01815 0.11256 0.22174 1.17437 0.81411 0.75490 0.51028 0.92400 0.94000 0.76428 -0.00485 0.11782 0.24173 1.17438 0.81413 0.75640 0.51608 0.94308 0.91566 0.76648 0.14686 -0.03600 0.23440 0.52193 0.25161 0.51745 0.23612 0.52124 0.26233 0.51413 0.20606 0.51633 0.23198 0.52019 0.24473 0.51965 0.24384 0.48907 0.14983 0.50818 0.21197 0.50997 0.22706</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6604 1.0815 1.9022</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2856</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.4869 -72.2681 -73.4231</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9490 1.6587 -1.7918</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9058 -3.8754 -5.0304 6.9490 1.6587 -1.7918</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.8904 -61.1240 6.6808 -8.4718 4.8465 13.7673 13.5834 -13.7086 5.4651 1.9277</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1518.6354 -867.2173 -221.3944 87.2928 9.2120 25.2460 11.4519 9.9289 17.7459 -396.5326 -281.2408 -192.2382 16.6355 -8.0855 1.3206</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="-0.290451"
                                 y3="2.67752"
                                 z3="-0.188278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.920956"
                                 y3="-1.253229"
                                 z3="-1.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.622098"
                                 y3="0.059755"
                                 z3="0.549567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.386892"
                                 y3="-0.000219"
                                 z3="-0.483725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.102458"
                                 y3="-0.141606"
                                 z3="-0.210312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.189911"
                                 y3="0.347329"
                                 z3="0.817553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.960411"
                                 y3="0.967312"
                                 z3="-0.034872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.687178"
                                 y3="-1.42994"
                                 z3="-0.104558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.33373"
                                 y3="0.839327"
                                 z3="0.245002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.060958"
                                 y3="-1.590591"
                                 z3="0.17658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.887115"
                                 y3="-0.456871"
                                 z3="0.354813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.543234"
                                 y3="0.816989"
                                 z3="-1.222544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.853504"
                                 y3="-0.327906"
                                 z3="1.624245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.9849"
                                 y3="1.390141"
                                 z3="1.127626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.029139"
                                 y3="-2.28693"
                                 z3="-0.275414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.955082"
                                 y3="1.73072"
                                 z3="0.370229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.488244"
                                 y3="-2.596725"
                                 z3="0.247445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.954931"
                                 y3="-0.571552"
                                 z3="0.569889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.885807"
                                 y3="-1.21779"
                                 z3="-0.694514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.148265"
                                 y3="-0.285474"
                                 z3="1.356828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.12153"
                                 y3="0.814942"
                                 z3="0.067479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">161.54469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21ClONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s5;s7;s8;s9s10;s4;s6;s6;s8;s9;s10;s11;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.582636 0.000000 4.764992 2.649533 0.000000 3.173493 1.456760 2.463217 0.000000 2.825472 2.440093 3.806611 1.520825 0.000000 3.548758 2.436977 1.485151 1.568105 2.559399 0.000000 1.843147 3.763669 4.707932 2.578259 1.412997 3.321978 0.000000 4.127424 2.763334 4.606185 2.547476 1.418763 3.505228 2.413779 0.000000 2.782386 4.902247 6.014348 3.883157 2.479539 4.586198 1.407379 2.825403 0.000000 4.635147 4.165884 5.929578 3.853953 2.466773 4.715535 2.792630 1.411424 2.446138 0.000000 4.106339 5.058476 6.532587 4.379362 2.858859 5.161111 2.427414 2.449001 1.413656 1.414081 0.000000 2.809570 2.116093 2.834689 1.112711 2.156807 2.191065 2.775139 3.357576 4.145484 4.554578 4.872244 0.000000 4.112708 2.783741 2.105502 2.183722 2.688140 1.104475 3.514026 3.264707 4.560447 4.360404 4.909334 3.084033 0.000000 2.926803 3.394073 2.187349 2.210694 2.914343 1.107083 3.194534 4.075677 4.442183 5.114511 5.267374 2.459039 1.793204 0.000000 4.972086 2.323128 4.418038 2.697699 2.147564 3.613597 3.393408 1.093910 3.918604 2.194875 3.451714 3.606067 3.315241 4.421055 0.000000 2.882467 5.878619 6.788490 4.751645 3.461228 5.346478 2.173848 3.919004 1.093774 3.445007 2.188702 4.858670 5.378941 5.009299 5.011937 0.000000 5.730428 4.775248 6.669667 4.721560 3.453857 5.556763 3.887974 2.174657 3.439526 1.095400 2.179358 5.483350 5.088605 6.056306 2.533092 4.354285 0.000000 4.955774 6.120159 7.603311 5.474632 3.954126 6.218100 3.420670 3.445275 2.173574 2.186382 1.095281 5.947325 5.908379 6.280199 4.366795 2.517939 2.521204 0.000000 5.051567 1.012779 1.929245 1.942591 3.212842 2.284779 4.472493 3.627572 5.688409 5.036692 5.916647 2.494322 2.689645 3.306529 3.132988 6.628981 5.627537 6.986561 0.000000 5.555978 3.384331 1.023575 3.330794 4.532690 2.127536 5.441037 5.179476 6.672151 6.453741 7.108445 3.828156 2.310680 2.745973 4.911288 7.449562 7.114483 8.146343 2.582832 0.000000 4.795851 3.203138 1.025742 2.906296 4.339841 2.124246 5.085255 5.309686 6.457746 6.634881 7.128897 2.883015 2.978852 2.453559 5.192998 7.142041 7.440495 8.209994 2.497928 1.695303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2623265 0.7354549 0.5053596</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= 136 136 136 136 136 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= 4095 NPrTT= 20360 LenC2= 3857 LenP2D= 13290.</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= 138 RedAO= T EigKep= 7.99D-04 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 136 136 136 136 136 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">-899.949920986965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.989288402270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039367415304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.176127980914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186839578644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.180131229590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004003248676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.195557669280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015426439690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196129178043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000571508763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196151743728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022565685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196154907248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003163519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196196264780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041357532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196196395785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196196332656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196196492474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196196495341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196196495471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196196495490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196196495479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-900.196196495</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.974748949517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.498292293581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.011372435684e+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=47418556.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77380 IEndB=       77380 NGot=   939524096 MDV=   893448281</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448281 LenY=   893428796</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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.59802632e-01 4.25495974e-01 7.48380336e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017746815 0.043124937 -0.006317470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011891429 -0.025024737 -0.009801681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010753805 -0.000709767 -0.008995583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013274418 0.003311205 0.002638598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017160354 -0.001066127 -0.004376672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007664431 0.004429419 0.007125274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018454092 -0.029284922 0.006029086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006575254 -0.011553343 0.005486813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010970761 0.009284634 0.001254502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003988749 -0.009982754 0.002048317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009607469 -0.001299863 0.001443399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001387702 0.017218212 0.001906749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004864128 -0.005764444 0.000449979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013145183 0.007662882 0.004924384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007816460 0.000149277 -0.004034730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001224241 0.005803324 -0.000374479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002485220 -0.005763353 0.000815090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006356143 0.000689544 0.000868939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018646022 -0.002804021 0.001522523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009159253 -0.006758558 0.006812150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057676 0.008338455 -0.009425188</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043124937</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010761995</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">-900.216796046519</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216834790540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038744020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216834199649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000590891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216797614188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036585461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216797741285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216797735755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216797804744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216797807205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216797807366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216797807407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-900.216797807</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.966989043047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.476256398040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.000975399791e+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=47418556.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77380 IEndB=       77380 NGot=   939524096 MDV=   893448281</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448281 LenY=   893428796</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=   9591 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="138">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-100.702288 -18.736208 -14.005234 -9.964804 -9.951690 -9.935262 -9.924084 -9.917218 -9.913805 -9.909304 -9.905588 -9.181318 -7.006748 -6.993517 -6.993244 -0.916812 -0.817699 -0.806618 -0.755446 -0.703793 -0.667065 -0.643428 -0.573595 -0.546862 -0.522353 -0.477820 -0.455429 -0.435552 -0.427104 -0.413387 -0.400682 -0.390877 -0.378512 -0.369281 -0.346112 -0.327302 -0.315803 -0.311908 -0.287361 -0.270491 -0.267708 -0.232099 -0.220698 -0.217797 -0.198059 -0.043225 -0.041595 -0.017846 0.040770 0.086340 0.097227 0.103059 0.119303 0.122911 0.131781 0.134887 0.143203 0.158191 0.165538 0.171174 0.190838 0.192523 0.208485 0.233544 0.248431 0.257954 0.275251 0.278448 0.287725 0.302360 0.320382 0.340076 0.345473 0.360386 0.362993 0.371768 0.380658 0.398073 0.403437 0.405867 0.415354 0.429201 0.443339 0.463737 0.476144 0.484792 0.509883 0.531169 0.539578 0.580475 0.587810 0.606570 0.625375 0.629391 0.641690 0.686375 0.691190 0.713600 0.737607 0.763133 0.791044 0.815262 0.894041 0.909516 0.921343 0.939809 0.951587 0.977010 0.993470 1.004211 1.016499 1.038791 1.048276 1.108726 1.136369 1.149390 1.166415 1.219226 1.283328 1.293419 1.407343 1.468822 1.748582 5.889565 5.914427 5.936359 8.831526 22.289909 22.515665 22.556759 22.572130 22.621605 22.662117 22.679151 22.777079 31.436006 41.551985 217.735384</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT832.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T14:25:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O N C C C C C C C C H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   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">6   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">7   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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="138">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">0.74383 1.22403 0.97460 1.01027 1.08540 0.93168 1.80054 1.78487 1.80218 0.22753 0.22881 0.22790 0.89415 0.69441 0.91000 0.92605 0.63812 0.98021 1.13234 0.85947 0.94151 0.92903 1.07153 1.08657 1.28255 0.29722 0.37790 0.50460 1.15929 0.83126 0.82557 0.77689 0.91656 1.10434 1.05985 0.18743 0.40625 0.37284 1.17441 0.81405 0.73815 0.59968 0.86783 0.80160 0.88667 0.06162 0.07578 0.13582 1.17438 0.81391 0.75697 0.38097 0.90330 0.90651 0.78158 -0.15180 -0.28879 0.19446 1.17436 0.81427 0.73288 0.62668 0.76495 0.95592 0.89831 0.04373 0.29391 0.14687 1.17450 0.81382 0.74200 0.74254 0.92353 0.75818 0.84621 0.08551 -0.01613 0.25816 1.17440 0.81402 0.75474 0.56015 0.92451 0.93087 0.75265 0.07202 0.17192 0.22213 1.17438 0.81408 0.75426 0.51372 0.89734 0.94083 0.77859 0.02761 0.10465 0.22747 1.17441 0.81416 0.75480 0.51982 0.91059 0.93453 0.76164 0.00741 0.11018 0.23889 1.17442 0.81417 0.75599 0.53176 0.93350 0.90410 0.76513 0.14637 -0.03696 0.24094 0.51338 0.26284 0.51340 0.24782 0.51292 0.24929 0.50794 0.19886 0.51186 0.23447 0.51529 0.25480 0.51509 0.25236 0.45989 0.16736 0.49832 0.19665 0.49846 0.20791</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 N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.084582 -0.482717 -0.640289 -0.155616 0.528497 -0.451893 -0.328311 -0.377406 -0.232935 -0.226416 -0.229424 0.223782 0.238774 0.237791 0.293202 0.253674 0.229912 0.232554 0.372748 0.305028 0.293628</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">6.27366808e-01 1.44529064e-01 1.00551144e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5946 0.3674 2.5558</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0347</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.4754 -73.8515 -75.5291</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2621 4.1654 -2.8494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8099 -6.5662 -8.2438 5.2621 4.1654 -2.8494</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.4989 -66.8249 2.3495 -7.2880 -6.9319 22.3590 7.6860 -14.3625 3.0645 -6.8104</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1359.0942 -934.2764 -199.2949 37.5025 41.1930 25.5058 -9.7560 25.4857 -16.2742 -414.0298 -314.3086 -201.9093 -19.5114 -0.4680 -1.3062</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">-900.2167978</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.873E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.281E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.0108037,-4.8817756,-6.1290281,3.9122494,3.0968999,-2.1184517</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H10Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6273668 0.1445291 1.0055114</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="-0.29045145"
                        y3="2.67751957"
                        z3="-0.18827811">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000053693 0.000034742 0.000035087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000230024 -0.000027387 -0.000027242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000221486 0.000130453 0.000112287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000194966 -0.000059914 -0.000132257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000155780 -0.000001778 -0.000049914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000066824 -0.000067805 0.000040706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027758 -0.000029940 -0.000046160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000132715 -0.000019025 0.000097170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000052198 -0.000031758 0.000039048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009124 0.000020804 -0.000038097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000048570 -0.000046287 -0.000005827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000050605 0.000028212 0.000055929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014609 0.000018024 0.000002514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000023147 -0.000045418 -0.000058285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000045881 0.000011198 -0.000035585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026167 -0.000011368 -0.000028379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016376 0.000017986 0.000028035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005181 0.000003479 -0.000008966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000108865 0.000086908 0.000062950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000044576 0.000036797 -0.000074087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000030425 -0.000047925 0.000031071</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.9209563"
                        y3="-1.25322912"
                        z3="-1.00033927"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.62209827"
                        y3="0.05975541"
                        z3="0.54956723"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.38689185"
                        y3="-0.00021939"
                        z3="-0.48372509"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.10245813"
                        y3="-0.14160554"
                        z3="-0.2103124"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1899115"
                        y3="0.3473291"
                        z3="0.81755268"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96041111"
                        y3="0.96731196"
                        z3="-0.03487191"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.68717817"
                        y3="-1.42994043"
                        z3="-0.10455839"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.33373021"
                        y3="0.83932743"
                        z3="0.245002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.06095799"
                        y3="-1.59059143"
                        z3="0.17657978"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88711504"
                        y3="-0.4568713"
                        z3="0.35481336"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.54323353"
                        y3="0.81698854"
                        z3="-1.22254403"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.85350436"
                        y3="-0.32790589"
                        z3="1.62424488"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.98490039"
                        y3="1.39014106"
                        z3="1.12762608"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.02913895"
                        y3="-2.28692986"
                        z3="-0.27541403"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.9550824"
                        y3="1.73072041"
                        z3="0.37022928"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.48824408"
                        y3="-2.59672549"
                        z3="0.24744543"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.95493078"
                        y3="-0.57155203"
                        z3="0.56988932"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.88580707"
                        y3="-1.21779026"
                        z3="-0.69451445"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.14826542"
                        y3="-0.28547444"
                        z3="1.35682835"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.12152963"
                        y3="0.8149417"
                        z3="0.06747929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">161.54469999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21ClONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s5;s7;s8;s9s10;s4;s6;s6;s8;s9;s10;s11;s2;s3;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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146781</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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(C8H10ClNO)]</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="-0.29045"
                        y3="2.67752"
                        z3="-0.18828"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.92096"
                        y3="-1.25323"
                        z3="-1.00034"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.6221"
                        y3="0.05976"
                        z3="0.54957"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.38689"
                        y3="-0.00022"
                        z3="-0.48373"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.10246"
                        y3="-0.14161"
                        z3="-0.21031"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.18991"
                        y3="0.34733"
                        z3="0.81755"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96041"
                        y3="0.96731"
                        z3="-0.03487"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.68718"
                        y3="-1.42994"
                        z3="-0.10456"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.33373"
                        y3="0.83933"
                        z3="0.2450"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.06096"
                        y3="-1.59059"
                        z3="0.17658"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88712"
                        y3="-0.45687"
                        z3="0.35481"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.54323"
                        y3="0.81699"
                        z3="-1.22254"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.8535"
                        y3="-0.32791"
                        z3="1.62425"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.9849"
                        y3="1.39014"
                        z3="1.12763"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.02914"
                        y3="-2.28693"
                        z3="-0.27541"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.95508"
                        y3="1.73072"
                        z3="0.37023"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.48824"
                        y3="-2.59673"
                        z3="0.24745"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.95493"
                        y3="-0.57155"
                        z3="0.56989"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.88581"
                        y3="-1.21779"
                        z3="-0.69451"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.14827"
                        y3="-0.28547"
                        z3="1.35683"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.12153"
                        y3="0.81494"
                        z3="0.06748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 Cl 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">161.54469999999998</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/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21ClONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s5;s7;s8;s9s10;s4;s6;s6;s8;s9;s10;s11;s2;s3;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-1912.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=000146781-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146781</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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 2 0 0 0 0 0 0 0 0 1 1 1 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">0.000245 0.000082 0.017359 0.005461</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.812644e-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">678.3653176375</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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="-0.290451"
                                 y3="2.67752"
                                 z3="-0.188278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.920956"
                                 y3="-1.253229"
                                 z3="-1.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.622098"
                                 y3="0.059755"
                                 z3="0.549567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.386892"
                                 y3="-0.000219"
                                 z3="-0.483725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.102458"
                                 y3="-0.141606"
                                 z3="-0.210312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.189911"
                                 y3="0.347329"
                                 z3="0.817553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.960411"
                                 y3="0.967312"
                                 z3="-0.034872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.687178"
                                 y3="-1.42994"
                                 z3="-0.104558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.33373"
                                 y3="0.839327"
                                 z3="0.245002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.060958"
                                 y3="-1.590591"
                                 z3="0.17658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.887115"
                                 y3="-0.456871"
                                 z3="0.354813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.543234"
                                 y3="0.816989"
                                 z3="-1.222544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.853504"
                                 y3="-0.327906"
                                 z3="1.624245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.9849"
                                 y3="1.390141"
                                 z3="1.127626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.029139"
                                 y3="-2.28693"
                                 z3="-0.275414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.955082"
                                 y3="1.73072"
                                 z3="0.370229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.488244"
                                 y3="-2.596725"
                                 z3="0.247445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.954931"
                                 y3="-0.571552"
                                 z3="0.569889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.885807"
                                 y3="-1.21779"
                                 z3="-0.694514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.148265"
                                 y3="-0.285474"
                                 z3="1.356828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.12153"
                                 y3="0.814942"
                                 z3="0.067479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">161.54469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21ClONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s5;s7;s8;s9s10;s4;s6;s6;s8;s9;s10;s11;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 4.582636 0.000000 4.764992 2.649532 0.000000 3.173492 1.456760 2.463216 0.000000 2.825473 2.440093 3.806610 1.520825 0.000000 3.548758 2.436976 1.485151 1.568105 2.559398 0.000000 1.843147 3.763669 4.707931 2.578258 1.412997 3.321978 0.000000 4.127424 2.763334 4.606184 2.547476 1.418762 3.505227 2.413779 0.000000 2.782386 4.902246 6.014348 3.883157 2.479539 4.586197 1.407379 2.825402 0.000000 4.635147 4.165884 5.929577 3.853953 2.466772 4.715535 2.792630 1.411424 2.446137 0.000000 4.106339 5.058475 6.532586 4.379362 2.858859 5.161110 2.427414 2.449001 1.413656 1.414080 0.000000 2.809570 2.116093 2.834688 1.112711 2.156808 2.191065 2.775140 3.357577 4.145484 4.554579 4.872245 0.000000 4.112708 2.783741 2.105502 2.183722 2.688140 1.104475 3.514026 3.264706 4.560447 4.360404 4.909334 3.084033 0.000000 2.926802 3.394073 2.187349 2.210694 2.914342 1.107082 3.194533 4.075676 4.442183 5.114511 5.267373 2.459039 1.793204 0.000000 4.972086 2.323128 4.418038 2.697700 2.147564 3.613597 3.393408 1.093910 3.918604 2.194875 3.451714 3.606068 3.315241 4.421055 0.000000 2.882467 5.878618 6.788489 4.751645 3.461228 5.346478 2.173847 3.919003 1.093774 3.445006 2.188701 4.858670 5.378940 5.009298 5.011937 0.000000 5.730428 4.775248 6.669666 4.721560 3.453857 5.556763 3.887973 2.174657 3.439525 1.095400 2.179358 5.483350 5.088604 6.056306 2.533091 4.354285 0.000000 4.955774 6.120159 7.603310 5.474632 3.954126 6.218100 3.420671 3.445275 2.173574 2.186382 1.095281 5.947325 5.908379 6.280199 4.366795 2.517939 2.521203 0.000000 5.051567 1.012779 1.929244 1.942590 3.212842 2.284779 4.472493 3.627572 5.688408 5.036692 5.916647 2.494322 2.689644 3.306529 3.132988 6.628980 5.627537 6.986561 0.000000 5.555977 3.384330 1.023575 3.330794 4.532689 2.127536 5.441036 5.179475 6.672151 6.453740 7.108444 3.828155 2.310680 2.745973 4.911287 7.449561 7.114483 8.146343 2.582831 0.000000 4.795851 3.203138 1.025743 2.906296 4.339842 2.124247 5.085255 5.309686 6.457747 6.634881 7.128897 2.883015 2.978853 2.453559 5.192999 7.142041 7.440495 8.209994 2.497928 1.695303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H10ClNO</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="-0.501443"
                                 y3="2.380788"
                                 z3="-0.247141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.874539"
                                 y3="-1.471806"
                                 z3="-0.963226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.512223"
                                 y3="-0.055871"
                                 z3="0.564235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.286581"
                                 y3="-0.23099"
                                 z3="-0.476576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.196997"
                                 y3="-0.427937"
                                 z3="-0.206176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.068058"
                                 y3="0.177922"
                                 z3="0.819973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.100909"
                                 y3="0.648061"
                                 z3="-0.058752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.728494"
                                 y3="-1.736764"
                                 z3="-0.074392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.469143"
                                 y3="0.46945"
                                 z3="0.218284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.095845"
                                 y3="-1.947997"
                                 z3="0.204626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.969027"
                                 y3="-0.845846"
                                 z3="0.354425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.412696"
                                 y3="0.575627"
                                 z3="-1.23261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.755828"
                                 y3="-0.492852"
                                 z3="1.639997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.818583"
                                 y3="1.217882"
                                 z3="1.106115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.034758"
                                 y3="-2.569292"
                                 z3="-0.223609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.127419"
                                 y3="1.336865"
                                 z3="0.321272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.481534"
                                 y3="-2.969176"
                                 z3="0.295942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.03225"
                                 y3="-0.999929"
                                 z3="0.567629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.835566"
                                 y3="-1.389743"
                                 z3="-0.654331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.048179"
                                 y3="-0.361256"
                                 z3="1.381056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.982415"
                                 y3="0.708625"
                                 z3="0.067633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 Cl 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">161.54469999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21ClONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s5;s7;s8;s9s10;s4;s6;s6;s8;s9;s10;s11;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2623265 0.7354551 0.5053596</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= 4095 NPrTT= 20360 LenC2= 3857 LenP2D= 13290.</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= 138 RedAO= T EigKep= 7.99D-04 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 136 136 136 136 136 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">-900.004333832044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.013914784951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009580952907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.185072861900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171158076949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.197691439895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012618577994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.215630249355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017938809461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216617560797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000987311442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216698360541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080799744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216705347870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006987328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216799329236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093981366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216799176496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000152740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216799447702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216799546910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216799552095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216799552362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216799552378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.216799552390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-900.216799552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.966989819744e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.476256622220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.000975523055e+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=47418784.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77608 IEndB=       77608 NGot=   939524096 MDV=   893448053</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448053 LenY=   893428568</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=   9591 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= 939523744 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=47347509.</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= 9591 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= 6.34D-15 1.52D-09 XBig12= 2.15D+02 5.77D+00.</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= 6.34D-15 1.52D-09 XBig12= 4.21D+01 1.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 6.34D-15 1.52D-09 XBig12= 2.73D-01 6.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 6.34D-15 1.52D-09 XBig12= 1.30D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 6.34D-15 1.52D-09 XBig12= 2.06D-08 1.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.34D-15 1.52D-09 XBig12= 2.58D-12 2.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.34D-15 1.52D-09 XBig12= 7.11D-16 2.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 298 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 102.26 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">130.552 7.955 118.026 -6.396 -2.009 58.207</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">220.078 12.347 237.110 -20.921 -4.934 90.305</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">PT674.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T14:28:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-100.70228 -18.73621 -14.00523 -9.96480 -9.95169 -9.93526 -9.92408 -9.91722 -9.91380 -9.90930 -9.90559 -9.18131 -7.00674 -6.99351 -6.99324 -0.91681 -0.81770 -0.80661 -0.75544 -0.70379 -0.66706 -0.64343 -0.57359 -0.54686 -0.52235 -0.47782 -0.45543 -0.43555 -0.42710 -0.41339 -0.40068 -0.39088 -0.37851 -0.36928 -0.34611 -0.32730 -0.31580 -0.31191 -0.28736 -0.27049 -0.26771 -0.23210 -0.22070 -0.21780 -0.19806</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.04323 -0.04160 -0.01784 0.04077 0.08634 0.09723 0.10306 0.11930 0.12292 0.13179 0.13489 0.14320 0.15819 0.16554 0.17118 0.19083 0.19253 0.20848 0.23354 0.24843 0.25795 0.27527 0.27846 0.28774 0.30237 0.32038 0.34007 0.34547 0.36038 0.36299 0.37176 0.38066 0.39809 0.40344 0.40590 0.41535 0.42919 0.44334 0.46373 0.47614 0.48479 0.50988 0.53116 0.53957 0.58047 0.58780 0.60657 0.62537 0.62938 0.64169 0.68636 0.69119 0.71361 0.73760 0.76313 0.79104 0.81525 0.89404 0.90952 0.92134 0.93981 0.95158 0.97701 0.99348 1.00423 1.01650 1.03880 1.04827 1.10873 1.13638 1.14939 1.16641 1.21923 1.28333 1.29342 1.40735 1.46882 1.74858 5.88958 5.91443 5.93636 8.83154 22.28991 22.51566 22.55676 22.57213 22.62160 22.66212 22.67915 22.77708 31.43601 41.55198 217.73539</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 N C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.084594 -0.482686 -0.640303 -0.155728 0.528506 -0.451828 -0.328257 -0.377452 -0.232948 -0.226402 -0.229429 0.223806 0.238763 0.237784 0.293217 0.253679 0.229905 0.232556 0.372753 0.305030 0.293630</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.084594 -0.109934 -0.041643 0.068078 0.528506 0.024719 -0.328257 -0.084235 0.020731 0.003502 0.003127</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">6.15804207e-01 1.92301566e-01 1.00464394e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30551513e+02 7.95468839e+00 1.18026388e+02 -6.39610883e+00 -2.00917680e+00 5.82072913e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0023 0.0005 0.0014 7.1776 11.0246 15.3291 63.5944 89.9231 103.5138</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">63.5433 89.8997 103.4866 159.7942 188.8986 262.5907 280.1011 287.0911 339.3034 393.0737 412.9375 454.1238 529.0342 550.5760 612.9231 676.9297 710.6802 722.4110 761.8235 792.0889 815.1753 875.0989 890.8201 923.3260 959.6294 997.7597 1007.9272 1035.6521 1044.1409 1062.8724 1117.9192 1132.2681 1167.4957 1205.4440 1247.1032 1279.1964 1284.8900 1315.7255 1350.0216 1378.6712 1401.4256 1424.7243 1459.6993 1465.5080 1572.6915 1607.2049 1640.8210 2936.7911 2991.6886 3069.4685 3134.5248 3152.2582 3168.5685 3175.7447 3200.5200 3465.5201 3589.3987</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">4.8882 2.3542 4.1315 5.4800 5.7607 3.9178 1.8852 2.3264 3.4939 8.1728 4.6576 3.5277 4.2296 2.7381 5.5741 6.1801 1.2567 4.2765 1.2253 1.1260 3.4986 1.3615 2.8143 1.6551 1.3603 1.3498 5.9450 2.0543 4.1066 3.2914 1.6483 1.4169 1.0619 2.1547 1.4701 1.2641 1.1493 1.2081 1.2589 5.6863 1.5299 2.1899 2.2329 1.1822 6.3216 7.3383 1.0912 1.0830 1.0613 1.1032 1.0860 1.0914 1.0940 1.0993 1.0630 1.0464 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0116 0.0112 0.0261 0.0824 0.1211 0.1592 0.0871 0.1130 0.2370 0.7440 0.4679 0.4286 0.6975 0.4890 1.2338 1.6685 0.3740 1.3149 0.4190 0.4162 1.3698 0.6143 1.3158 0.8314 0.7380 0.7917 3.5585 1.2982 2.6379 2.1907 1.2137 1.0702 0.8528 1.8447 1.3471 1.2187 1.1179 1.2322 1.3518 6.3680 1.7703 2.6190 2.8032 1.4960 9.2122 11.1683 1.7309 5.5035 5.5964 6.1238 6.2865 6.3896 6.4713 6.5319 6.4156 7.4044 8.3291</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">8.5732 2.1282 3.3443 2.5375 0.4177 1.8995 10.2648 7.5190 3.6841 7.7857 8.5079 6.1936 1.5484 9.1060 12.5870 39.5140 114.8532 5.0082 74.9603 191.6989 14.9297 2.9441 36.4755 3.9857 2.7406 2.6070 49.1713 5.4755 16.1750 46.6773 5.3647 22.6971 1.9984 20.0135 14.9408 7.7437 1.4650 16.2866 4.3267 17.2214 68.5582 42.2816 20.7682 12.2979 14.2355 0.5654 39.8086 33.0171 29.8109 21.0810 4.4558 13.9286 2.7391 19.0580 176.7524 0.9382 7.7310</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.07 -0.04 0.11 -0.01 -0.16 0.22 0.03 0.22 -0.18 -0.02 -0.08 0.01 -0.02 -0.05 0.03 0.03 0.16 -0.10 0.01 -0.03 0.03 -0.07 -0.04 -0.04 -0.01 0.01 -0.04 -0.09 0.00 -0.11 -0.06 0.02 -0.11 -0.04 -0.21 -0.13 0.14 0.25 0.02 -0.02 0.18 -0.22 -0.09 -0.05 -0.03 0.02 0.03 -0.03 -0.13 0.01 -0.16 -0.08 0.05 -0.17 0.01 -0.06 0.12 0.12 0.43 -0.16 -0.08 0.18 -0.35 0.03 -0.02 -0.02 -0.03 0.04 -0.08 0.03 0.16 -0.07 0.00 -0.01 0.08 0.00 -0.01 0.05 0.01 -0.18 0.11 0.00 0.00 -0.01 -0.01 -0.01 0.08 -0.01 0.01 -0.07 -0.03 0.01 0.03 -0.03 0.02 -0.05 0.01 0.08 0.18 0.20 -0.45 -0.04 -0.17 -0.30 0.39 -0.02 -0.02 0.13 -0.01 0.02 -0.12 -0.04 0.02 0.05 -0.04 0.03 -0.10 0.01 0.05 -0.23 0.19 0.19 -0.16 -0.20 0.31 -0.05 0.08 -0.04 -0.05 0.05 -0.02 -0.02 -0.11 0.18 0.12 -0.01 -0.04 -0.06 -0.02 -0.04 -0.13 -0.16 -0.03 0.02 0.04 -0.02 0.01 -0.05 -0.03 -0.19 0.07 0.02 0.20 -0.03 0.00 -0.05 0.04 0.03 0.18 0.04 -0.03 -0.04 -0.14 -0.14 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               <property>
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">161.54469999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H,5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,5,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21ClONCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s1s5;s5;s7;s8;s9s10;s4;s6;s6;s8;s9;s10;s11;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
