<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292934</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.5398"
                        y3="1.33723"
                        z3="-0.31326"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.52789"
                        y3="-1.06221"
                        z3="-0.53024"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.41422"
                        y3="1.1826"
                        z3="0.69455"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.86257"
                        y3="-0.95079"
                        z3="-0.10083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.63867"
                        y3="-0.80587"
                        z3="0.34306"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.66646"
                        y3="-1.50947"
                        z3="0.58203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.82075"
                        y3="-1.54187"
                        z3="0.17654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.66721"
                        y3="0.59755"
                        z3="0.29514"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.03608"
                        y3="-0.88069"
                        z3="-0.02385"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8737"
                        y3="1.26858"
                        z3="0.08918"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.03995"
                        y3="0.51488"
                        z3="-0.06403"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2313"
                        y3="0.3781"
                        z3="0.30694"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.71776"
                        y3="0.59033"
                        z3="0.34125"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.60902"
                        y3="-2.60738"
                        z3="0.49612"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.10799"
                        y3="-1.23567"
                        z3="1.55774"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.80031"
                        y3="-2.63058"
                        z3="0.20156"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.27077"
                        y3="1.15844"
                        z3="0.41291"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.96033"
                        y3="-1.44278"
                        z3="-0.14969"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.90418"
                        y3="2.35709"
                        z3="0.04918"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.41083"
                        y3="-1.41093"
                        z3="-0.83042"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.95818"
                        y3="1.47885"
                        z3="0.9499"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.26452"
                        y3="-0.25528"
                        z3="0.78087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.12755"
                        y3="0.77407"
                        z3="-0.66113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C9H10ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">189.55479999999994</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/C9H10ClNO2/c1-7(12)11-13-6-8-2-4-9(10)5-3-8/h2-5,11H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,8,9,10,6,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4;s12;s6;s6;s7;s8;s9;s10;s4;s13;s13;s13;/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-26418.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=000292934.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292934</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 16 16 14 12 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="23">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">3 0 0 2 0 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="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 4 6 12 12 20 6 7 8 14 15 9 16 10 17 11 18 11 19 13 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7286 1.4065 1.4762 1.2104 1.4381 1.0221 1.5018 1.4024 1.4045 1.1028 1.1054 1.398 1.0892 1.3958 1.0992 1.3962 1.089 1.397 1.0897 1.5019 1.1035 1.0988 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">4 2 2 12 6 6 7 2 2 2 5 5 14 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 12 12 12 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">6 12 20 20 7 8 8 5 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 4 13 13 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">110.3474 113.7705 104.7991 118.7427 120.3652 119.4204 120.2133 104.1982 105.8633 110.9115 114.1279 111.8087 109.6437 120.1044 120.4002 119.4954 120.196 119.2663 120.5357 118.6389 120.6812 120.6795 118.5807 120.6516 120.7676 118.8221 118.9145 122.2633 122.1339 124.5311 113.0047 109.9994 113.1339 111.8415 106.8916 106.7013 107.9515</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 6 4 4 4 2 2 20 20 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 4 6 6 6 12 12 12 12 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 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">12 20 5 14 15 3 13 3 13 2 14 15 2 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 1 10 1 10 1 9 1 9 21 22 23 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">95.0673 -133.6449 -145.694 93.6259 -25.236 -24.6135 161.7086 -148.6616 37.6605 -121.5286 -6.5506 118.6173 58.8289 173.8069 -61.0251 -178.9557 1.0756 0.6839 -179.2847 179.2702 -1.2465 -0.3728 179.1105 -0.5017 179.7191 179.4673 -0.3119 -0.1089 179.9066 -179.5856 0.43 -179.9344 0.0141 -0.1552 179.7933 -179.7604 0.2912 0.224 -179.7244 -11.5042 -130.9593 106.8782 161.9966 42.5415 -79.6211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">115</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4705 LenP2D= 15877.</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= 158 RedAO= T EigKep= 7.03D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 15 out of a maximum of 115</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="63">0.00071 0.00341 0.00746 0.00964 0.01505 0.01592 0.02006 0.02060 0.02092 0.02119 0.02128 0.02131 0.02137 0.02138 0.02784 0.03703 0.06500 0.07084 0.07518 0.07671 0.10605 0.13938 0.14202 0.15604 0.15973 0.16004 0.16022 0.16067 0.16274 0.16300 0.19960 0.21273 0.22043 0.23188 0.23507 0.24137 0.24646 0.25007 0.25672 0.28344 0.29687 0.30502 0.32336 0.33146 0.33316 0.33417 0.33800 0.33840 0.33886 0.34629 0.34887 0.34920 0.35432 0.41073 0.41765 0.41909 0.44059 0.45095 0.45742 0.45929 0.46947 0.51194 0.94160</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.11048560D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00098464 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000039 0.00000032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="105">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="105">3.45181 2.71060 2.87491 2.39130 2.62708 1.93285 2.84733 2.67462 2.68393 2.08999 2.08421 2.67224 2.07211 2.66531 2.07164 2.65902 2.06655 2.66488 2.06699 2.88449 2.08430 2.08628 2.08568 1.93636 2.09344 1.98198 2.16267 2.11621 2.08192 2.08504 1.86586 1.88653 1.87107 1.96212 1.95006 1.92386 2.10811 2.09521 2.07987 2.10199 2.07434 2.10678 2.06661 2.11278 2.10379 2.07244 2.10914 2.10161 2.07439 2.07665 2.13215 2.14024 2.15546 1.98705 1.90471 1.98481 1.89475 1.90008 1.87735 1.89925 1.43383 -2.01353 -2.57747 1.58965 -0.48401 -0.19852 2.97364 -3.00116 0.17099 -2.00660 0.06085 2.23463 1.13947 -3.07627 -0.90249 -3.12750 0.01615 0.00962 -3.12992 3.13332 -0.02171 -0.00388 3.12427 -0.00736 3.13842 3.13220 -0.00521 -0.00387 3.14034 -3.13177 0.01243 -3.13968 -0.00064 -0.00225 3.13679 -3.13794 0.00621 0.00106 -3.13798 -0.97448 -3.09951 1.06693 2.13625 0.01122 -2.10553</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="105">0.00001 0.00002 -0.00012 0.00008 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="105">-0.00008 -0.00008 -0.00035 -0.00002 0.00014 0.00002 0.00014 -0.00005 0.00007 0.00004 0.00002 0.00006 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00011 0.00002 -0.00008 0.00003 0.00002 0.00002 0.00019 0.00018 0.00003 -0.00008 0.00014 -0.00014 0.00000 -0.00006 0.00023 0.00015 -0.00011 -0.00019 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00010 -0.00004 -0.00006 0.00004 0.00003 -0.00007 0.00006 0.00006 -0.00012 -0.00009 0.00018 -0.00010 0.00010 -0.00003 0.00016 -0.00015 -0.00002 -0.00005 -0.00043 -0.00001 -0.00056 -0.00052 -0.00072 0.00003 0.00030 -0.00046 -0.00019 0.00033 0.00052 0.00028 0.00023 0.00041 0.00018 -0.00017 -0.00019 -0.00007 -0.00008 0.00013 0.00021 0.00003 0.00011 0.00004 -0.00002 0.00006 -0.00001 0.00003 0.00003 -0.00005 -0.00005 -0.00001 0.00002 0.00005 0.00008 -0.00003 -0.00006 -0.00003 -0.00006 0.00020 0.00034 0.00031 -0.00008 0.00007 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="105">0.00008 -0.00005 -0.00026 0.00010 -0.00014 -0.00004 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00013 -0.00001 0.00011 0.00019 0.00010 -0.00008 -0.00002 -0.00003 0.00007 0.00007 0.00007 -0.00011 -0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00002 -0.00011 0.00005 -0.00001 0.00008 0.00003 -0.00003 -0.00036 0.00063 -0.00039 -0.00050 -0.00051 0.00048 0.00028 -0.00060 -0.00080 0.00057 0.00067 0.00056 0.00056 0.00067 0.00056 0.00007 0.00002 0.00007 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00010 0.00002 -0.00004 0.00007 -0.00005 0.00000 -0.00002 0.00003 0.00009 0.00004 -0.00002 -0.00007 -0.00002 0.00003 -0.00007 -0.00002 -0.00019 -0.00024 -0.00022 0.00002 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="105">-0.00001 -0.00013 -0.00061 0.00008 0.00000 -0.00002 0.00019 -0.00007 0.00008 0.00005 0.00003 0.00009 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00010 0.00001 -0.00007 -0.00001 0.00005 0.00000 0.00006 0.00017 0.00014 0.00012 0.00024 -0.00022 -0.00001 -0.00009 0.00031 0.00023 -0.00004 -0.00030 -0.00006 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00006 -0.00007 0.00006 0.00002 -0.00008 -0.00009 0.00016 -0.00008 -0.00001 0.00002 0.00015 -0.00008 0.00001 -0.00008 -0.00079 0.00062 -0.00095 -0.00102 -0.00123 0.00051 0.00058 -0.00106 -0.00099 0.00090 0.00119 0.00084 0.00079 0.00108 0.00073 -0.00011 -0.00017 0.00000 -0.00006 0.00014 0.00019 0.00003 0.00008 -0.00005 0.00000 0.00001 0.00007 -0.00002 0.00003 -0.00007 -0.00002 0.00008 0.00007 0.00003 0.00001 -0.00005 -0.00003 -0.00010 -0.00008 0.00001 0.00011 0.00009 -0.00006 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="105">3.45181 2.71048 2.87430 2.39138 2.62708 1.93284 2.84752 2.67454 2.68401 2.09003 2.08423 2.67234 2.07212 2.66531 2.07161 2.65902 2.06656 2.66498 2.06700 2.88442 2.08429 2.08633 2.08568 1.93642 2.09361 1.98212 2.16279 2.11645 2.08170 2.08503 1.86577 1.88684 1.87129 1.96207 1.94976 1.92380 2.10809 2.09525 2.07984 2.10202 2.07433 2.10676 2.06667 2.11274 2.10377 2.07244 2.10920 2.10154 2.07445 2.07667 2.13207 2.14016 2.15562 1.98698 1.90470 1.98483 1.89489 1.90001 1.87736 1.89917 1.43304 -2.01291 -2.57842 1.58863 -0.48524 -0.19800 2.97422 -3.00222 0.17000 -2.00570 0.06204 2.23547 1.14025 -3.07519 -0.90176 -3.12760 0.01598 0.00962 -3.12998 3.13346 -0.02152 -0.00385 3.12436 -0.00741 3.13842 3.13221 -0.00514 -0.00389 3.14037 -3.13184 0.01241 -3.13959 -0.00057 -0.00222 3.13680 -3.13799 0.00618 0.00096 -3.13806 -0.97447 -3.09941 1.06702 2.13619 0.01125 -2.10551</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">0.000122 0.000017 0.003816 0.000985</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.019712e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 4 6 12 12 20 6 7 8 14 15 9 16 10 17 11 18 11 19 13 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8266 1.4344 1.5213 1.2654 1.3902 1.0228 1.5067 1.4153 1.4203 1.106 1.1029 1.4141 1.0965 1.4104 1.0963 1.4071 1.0936 1.4102 1.0938 1.5264 1.103 1.104 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">4 2 2 12 6 6 7 2 2 2 5 5 14 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 12 12 12 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">6 12 20 20 7 8 8 5 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 9 10 10 4 13 13 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">110.9451 119.9452 113.5592 123.9119 121.25 119.2855 119.4641 106.9058 108.0902 107.2042 112.4211 111.73 110.2289 120.7856 120.0464 119.1679 120.435 118.8508 120.7096 118.4078 121.0536 120.5382 118.7418 120.8448 120.4133 118.8537 118.983 122.1631 122.6269 123.4987 113.8497 109.1319 113.7213 108.5609 108.8668 107.5643 108.8193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">6 6 4 4 4 2 2 20 20 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 4 6 6 6 12 12 12 12 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 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">12 20 5 14 15 3 13 3 13 2 14 15 2 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 1 10 1 10 1 9 1 9 21 22 23 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">82.1526 -115.3668 -147.6781 91.0801 -27.7318 -11.3741 170.3768 -171.9537 9.7972 -114.9696 3.4863 128.0349 65.2866 -176.2576 -51.7089 -179.1923 0.9253 0.5511 -179.3313 179.5261 -1.2439 -0.2223 179.0076 -0.4217 179.8181 179.4617 -0.2985 -0.2215 179.928 -179.437 0.7124 -179.8903 -0.0365 -0.1289 179.7249 -179.7906 0.3558 0.0606 -179.793 -55.8334 -177.5889 61.1304 122.3983 0.6428</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.539799"
                                 y3="1.337225"
                                 z3="-0.313263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.52789"
                                 y3="-1.062213"
                                 z3="-0.530241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.414222"
                                 y3="1.182603"
                                 z3="0.694549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.862574"
                                 y3="-0.950794"
                                 z3="-0.100826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.638665"
                                 y3="-0.805868"
                                 z3="0.343063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.66646"
                                 y3="-1.509473"
                                 z3="0.582025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.820748"
                                 y3="-1.541874"
                                 z3="0.176536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.667205"
                                 y3="0.597553"
                                 z3="0.295135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.036082"
                                 y3="-0.880694"
                                 z3="-0.023854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.873702"
                                 y3="1.268582"
                                 z3="0.089182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.039949"
                                 y3="0.514883"
                                 z3="-0.064025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.231297"
                                 y3="0.378096"
                                 z3="0.306941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.717755"
                                 y3="0.590334"
                                 z3="0.341245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.609021"
                                 y3="-2.607376"
                                 z3="0.496121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.107991"
                                 y3="-1.235667"
                                 z3="1.55774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.800308"
                                 y3="-2.630581"
                                 z3="0.201562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.27077"
                                 y3="1.158444"
                                 z3="0.412905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.960334"
                                 y3="-1.442778"
                                 z3="-0.149688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.904176"
                                 y3="2.357091"
                                 z3="0.049183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.410834"
                                 y3="-1.410929"
                                 z3="-0.830423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.958183"
                                 y3="1.47885"
                                 z3="0.949903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.264522"
                                 y3="-0.255279"
                                 z3="0.780865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.12755"
                                 y3="0.774067"
                                 z3="-0.661132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">189.55479999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10ClNO2/c1-7(12)11-13-6-8-2-4-9(10)5-3-8/h2-5,11H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,8,9,10,6,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4;s12;s6;s6;s7;s8;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9711456 0.2787905 0.2499496</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.04705 -0.04045 -0.03799 0.03081 0.03877 0.05326 0.08624 0.10090 0.10192 0.11017 0.12309 0.13548 0.14902 0.15197 0.15901 0.16322 0.17075 0.18012 0.18713 0.20133 0.21806 0.22613 0.24381 0.26329 0.26886 0.27729 0.28960 0.29601 0.31204 0.31883 0.33635 0.33719 0.34741 0.35555 0.36325 0.38026 0.38213 0.39717 0.39858 0.40803 0.41273 0.43018 0.43316 0.45640 0.46244 0.48002 0.49570 0.50793 0.52300 0.53471 0.58847 0.60262 0.62423 0.63693 0.64655 0.65919 0.68116 0.69318 0.69711 0.71067 0.73208 0.74844 0.78346 0.79864 0.81274 0.84887 0.87880 0.89569 0.91032 0.92774 0.93187 0.96828 0.99176 1.02089 1.04775 1.06585 1.06734 1.08164 1.12242 1.12528 1.18608 1.19879 1.30105 1.31429 1.37754 1.41669 1.47614 1.66945 1.68426 5.87885 5.91287 5.91411 8.85415 22.28844 22.37975 22.51767 22.57368 22.59141 22.60825 22.65924 22.71441 22.80216 31.41392 41.48738 41.53012 217.76849</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  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="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">0.74381 1.22406 0.97422 1.01017 1.08547 0.92512 1.78827 1.79897 1.80186 0.22797 0.22724 0.22770 0.74509 0.87969 0.90885 0.63470 0.85917 0.95903 1.13254 0.85913 0.96240 0.93210 0.87854 1.36937 1.12153 0.14638 0.47108 0.36205 1.13243 0.85925 0.97175 0.83762 1.22286 1.16251 1.03076 0.31543 0.32615 0.35526 1.15952 0.83073 0.86370 0.74057 0.81476 1.04893 1.12525 0.08023 0.23580 0.36999 1.17434 0.81400 0.75755 0.36764 0.90253 0.92102 0.78838 -0.15152 -0.27827 0.21070 1.17440 0.81402 0.74862 0.67943 0.84299 0.93709 0.82131 0.07870 0.21432 0.12901 1.17438 0.81403 0.75396 0.54026 0.91868 0.94281 0.76351 0.08198 0.21608 0.24848 1.17437 0.81395 0.75596 0.56548 0.95678 0.92627 0.73874 0.14280 0.04337 0.21105 1.17434 0.81408 0.75244 0.49905 0.94364 0.90639 0.78440 0.14932 -0.04519 0.22853 1.17435 0.81405 0.75243 0.50844 0.90688 0.94910 0.77752 -0.05614 0.17698 0.22715 1.17440 0.81398 0.75726 0.59957 0.83090 0.92842 0.83357 -0.03880 -0.00700 0.24634 1.17456 0.81413 0.80371 0.22212 0.92404 0.81150 0.75366 0.04175 0.06011 0.13654 1.17415 0.81433 0.72607 0.71444 0.87423 0.94708 0.93744 0.13834 0.24021 0.22620 0.51856 0.25897 0.51113 0.25556 0.51898 0.24076 0.50329 0.18408 0.51490 0.23143 0.51419 0.23015 0.49961 0.19333 0.50318 0.23378 0.50658 0.24625 0.50626 0.24883</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.4376 -2.7573 -0.0989</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2254</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.4746 -78.2704 -85.0621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1071 3.0286 -1.2447</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1277 -0.6680 -7.4597 -1.1071 3.0286 -1.2447</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-206.9087 -19.5882 -27.5374 -19.1067 -28.0089 -19.9730 -36.3076 -3.8486 -10.7919 -0.2807</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4131.1448 -669.4580 -164.6451 -249.5460 137.0677 -159.2403 6.1356 111.8250 5.9018 -840.5657 -770.0368 -152.9826 21.5053 46.4573 -48.9731</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.815948"
                                 y3="1.212191"
                                 z3="-0.365761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.537748"
                                 y3="-1.036176"
                                 z3="-0.617633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.569059"
                                 y3="1.27635"
                                 z3="0.585527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.915387"
                                 y3="-0.869636"
                                 z3="-0.254527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.670083"
                                 y3="-0.729394"
                                 z3="0.356668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.685519"
                                 y3="-1.338076"
                                 z3="0.605896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.824903"
                                 y3="-1.537201"
                                 z3="0.226122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.790022"
                                 y3="0.682261"
                                 z3="0.256524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.094995"
                                 y3="-0.954562"
                                 z3="0.009218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0487"
                                 y3="1.278329"
                                 z3="0.033537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.181734"
                                 y3="0.446845"
                                 z3="-0.082686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.360185"
                                 y3="0.351462"
                                 z3="0.239135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.878372"
                                 y3="0.451572"
                                 z3="0.361634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.638643"
                                 y3="-2.436142"
                                 z3="0.729311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.186453"
                                 y3="-0.877787"
                                 z3="1.474009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.741643"
                                 y3="-2.628631"
                                 z3="0.290869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.113323"
                                 y3="1.297342"
                                 z3="0.342763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.990555"
                                 y3="-1.574367"
                                 z3="-0.089341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.148601"
                                 y3="2.364664"
                                 z3="-0.045861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.531569"
                                 y3="-1.583983"
                                 z3="-0.649739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.142324"
                                 y3="0.680232"
                                 z3="1.40785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.410366"
                                 y3="-0.46468"
                                 z3="0.051304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.226334"
                                 y3="1.293588"
                                 z3="-0.261317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">189.55479999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10ClNO2/c1-7(12)11-13-6-8-2-4-9(10)5-3-8/h2-5,11H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,8,9,10,6,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4;s12;s6;s6;s7;s8;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.744483 0.000000 7.446301 2.803386 0.000000 8.007492 1.434389 2.330426 0.000000 4.634637 2.432673 3.816729 3.639893 0.000000 6.141182 1.521336 3.222322 2.435586 1.506740 0.000000 4.105586 3.502909 5.229927 4.811135 1.415346 2.546781 0.000000 4.108059 3.022531 3.427040 4.049644 1.420276 2.526073 2.449065 0.000000 2.792330 4.675673 6.114786 6.016766 2.460005 3.846478 1.414090 2.837826 0.000000 2.796690 4.317820 4.650634 5.416539 2.456817 3.827417 2.830969 1.410422 2.465994 0.000000 1.826621 4.975845 5.848607 6.239995 2.808017 4.314595 2.423384 2.427091 1.407093 1.410191 0.000000 8.243538 2.445581 1.265419 1.390189 4.174341 3.184791 5.518366 4.163406 6.589986 5.491575 6.550525 0.000000 9.751281 3.785779 2.462380 2.445108 5.672747 4.565361 6.993388 5.674059 8.104073 6.983946 8.072345 1.526407 0.000000 6.652976 2.140690 4.186857 2.933504 2.182800 1.105973 2.670272 3.462520 4.080891 4.637155 4.854506 3.926551 5.142896 0.000000 6.616766 2.126842 2.709484 2.444814 2.171911 1.102915 3.325705 2.796868 4.525739 4.146084 4.822759 2.785871 4.078583 1.811943 0.000000 4.963308 3.757086 5.823903 5.007939 2.181667 2.766927 1.096514 3.445108 2.171036 3.927447 3.416424 5.908661 7.301866 2.427971 3.610958 0.000000 4.980660 2.897698 2.467795 3.592229 2.172918 2.709626 3.435835 1.096263 3.933908 2.184108 3.429542 3.383421 4.839563 3.790024 2.676287 4.342448 0.000000 2.919347 5.579506 7.184049 6.943772 3.455205 4.733377 2.188824 3.931337 1.093572 3.453082 2.177047 7.605925 9.108550 4.779365 5.452587 2.512696 5.027449 0.000000 2.923229 5.047951 4.882560 6.012339 3.452715 4.708217 3.924705 2.183496 3.451950 1.093805 2.178704 5.872047 7.294129 5.605119 4.893474 5.021155 2.531108 4.348638 0.000000 8.807967 2.067957 3.260953 1.022822 4.404209 3.120432 5.427809 4.963197 6.688928 6.308653 7.036636 2.136684 2.642014 3.316169 3.241695 5.457362 4.579465 7.542977 6.944121 0.000000 10.128961 4.476785 2.766453 3.181954 6.072569 4.957803 7.406466 6.043035 8.513645 7.345562 8.459675 2.156387 1.102962 5.518636 4.252142 7.719146 5.177459 9.525454 7.622872 3.457582 0.000000 10.371275 3.971303 3.374849 2.546064 6.093864 4.836794 7.316418 6.308914 8.519561 7.660030 8.641355 2.214635 1.104011 5.207273 4.476179 7.476049 5.590020 9.467233 8.071717 2.296558 1.795240 0.000000 10.043156 4.377263 2.789006 3.165448 6.264351 5.319466 7.613863 6.069466 8.623914 7.281023 8.452485 2.149550 1.103692 5.994926 4.903760 8.015074 5.148573 9.654315 7.455421 3.362070 1.780275 1.795301 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0661023 0.2560037 0.2333856</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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4661 LenP2D= 15665.</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= 158 RedAO= T EigKep= 8.08D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23.</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">-1013.09522339860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.03826062566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056962772935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.27051054062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232249914956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.31969756620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049187025581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.35895396710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039256400902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36113836597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002184398867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36142832594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289959964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36146613393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037807995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36146971430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003580368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36148168951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011975207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36148166307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36148179175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36148188081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36148190106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36148190224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36148190226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.36148190228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1013.36148190</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.010227605514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.050412778451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194562137908e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   939524096 MDV=   860533072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533072 LenY=   860507667</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.74589157e+00 -1.08480927e+00 -3.89110771e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">17 8 8 7 6 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">0.039714561 0.021738776 -0.006664661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019907061 0.001071706 -0.006380121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047197881 0.046712324 0.019692836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023640710 0.014258879 -0.004074993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002466210 -0.011998876 0.005779664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006404910 -0.003027393 -0.000280869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000814250 -0.004306772 0.000709710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010807443 0.009087250 0.002240682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005078855 -0.005392817 -0.000777424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003396175 0.004858446 -0.000093773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017625886 -0.011171122 0.003225596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041484142 -0.054361768 -0.015063624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016316434 0.007002705 0.004297028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005344598 -0.002584116 0.004578729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002820640 0.000926964 -0.002636586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000540214 -0.004673745 0.000196413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002898683 -0.002427597 -0.000022981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003484746 -0.000868271 -0.000642102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000938506 0.002898965 -0.000129829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013841561 -0.001969427 0.002547303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003265892 -0.000247604 -0.000615203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312736 -0.005099304 -0.000391246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000794761 -0.000427204 -0.005494548</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054361768</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014616434</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37904373155</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37905885534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015123793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37905797102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000884321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37905913910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001168082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37905914444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37905916067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37905916119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37905916123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37905916121</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">-1013.37905916</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.009448745227e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.012579493802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.176059314597e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   939524096 MDV=   860533072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533072 LenY=   860507667</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-100.699665 -18.816749 -18.743752 -14.077912 -10.016328 -9.967622 -9.958783 -9.923493 -9.921141 -9.920831 -9.917945 -9.916310 -9.911004 -9.178697 -7.004388 -6.990804 -6.990401 -1.003552 -0.941752 -0.811508 -0.801230 -0.761265 -0.698609 -0.688712 -0.671778 -0.615485 -0.564916 -0.558862 -0.530709 -0.492480 -0.464766 -0.443250 -0.432977 -0.420288 -0.412121 -0.390034 -0.387128 -0.381897 -0.377019 -0.356036 -0.352899 -0.346991 -0.320653 -0.315949 -0.313745 -0.287272 -0.265591 -0.252970 -0.237611 -0.222387 -0.218451 -0.212964 -0.057926 -0.047933 -0.034363 -0.011802 0.010701 0.046501 0.072166 0.092359 0.102215 0.106570 0.115005 0.134028 0.138326 0.147106 0.149663 0.157671 0.159286 0.165913 0.171566 0.199037 0.214175 0.231695 0.241702 0.256030 0.261358 0.268939 0.289980 0.300852 0.306817 0.323708 0.326528 0.331611 0.343349 0.354092 0.358269 0.370929 0.373366 0.383610 0.387133 0.400183 0.403900 0.416758 0.428221 0.439373 0.457269 0.466981 0.489076 0.496229 0.504864 0.516755 0.553775 0.588963 0.610673 0.624984 0.631683 0.641765 0.677870 0.686531 0.689211 0.723417 0.731997 0.744402 0.788480 0.794069 0.802437 0.840110 0.881449 0.891181 0.896833 0.902716 0.935691 0.956214 0.979342 1.009033 1.039580 1.053507 1.066502 1.084375 1.107348 1.118126 1.160881 1.189450 1.266060 1.292139 1.356060 1.387949 1.460313 1.649701 1.669228 5.877843 5.909429 5.913155 8.802574 22.277487 22.373688 22.502354 22.561800 22.581598 22.594654 22.644093 22.688796 22.772961 31.403691 41.468256 41.541883 217.703092</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">137.016900 29.118603 29.117649 22.046909 15.958870 15.956790 15.957530 15.955041 15.954914 15.955087 15.954774 15.955488 15.954377 21.398054 20.479129 20.497417 20.497529 2.376571 2.673703 1.876265 2.171712 2.255615 1.840986 1.617589 1.719586 1.860581 1.490494 1.663230 1.553277 1.701468 1.288886 1.461030 1.389037 1.508852 1.257026 1.245359 1.517499 1.308509 1.301507 2.089879 1.625961 1.248429 1.688776 1.880994 1.465076 1.777667 2.376106 2.226171 1.193411 2.259061 1.750628 2.288372 1.730803 1.398096 2.196048 2.656041 2.751936 1.366524 2.149397 1.537540 1.285426 1.328419 1.409971 1.184957 1.230030 1.322210 1.290322 1.297906 1.177056 1.440011 1.364464 1.036634 1.035682 1.677022 1.373648 1.529103 1.319092 1.243549 1.500680 1.431513 1.664221 1.817288 1.488823 1.355483 1.691474 2.013503 2.120737 2.228936 1.766264 1.954148 1.743042 1.864067 1.777747 2.238633 1.595395 2.336470 2.294307 1.989378 2.429139 2.446930 2.011429 2.595628 2.209483 2.181825 3.170146 2.260746 2.672566 2.236629 2.412041 2.397767 3.202164 2.580143 2.382699 2.671921 2.617632 2.919399 2.924550 2.854133 2.879526 2.824000 2.840866 2.761771 2.945305 3.000126 2.896373 3.029254 2.796045 2.929494 2.855605 2.746835 3.254644 2.686209 2.626705 2.749630 3.082329 2.856628 3.078791 3.234076 3.021120 5.044296 5.098441 16.519562 16.515561 16.580531 34.855398 57.408001 57.408273 57.409195 57.406072 57.396702 57.390721 57.387306 57.396029 57.382533 80.072172 105.845896 105.846541 561.909866</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.009448745227D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1680.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-24T12:45:55.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O N C 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="23">-0.021382 -0.235116 -0.214027 -0.269494 0.493633 -0.439893 -0.454169 -0.328786 -0.206998 -0.230754 -0.138618 0.257884 -0.792476 0.222472 0.233312 0.240264 0.312626 0.253666 0.255667 0.307064 0.263039 0.247174 0.244913</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.96762 -9.95878 -9.92349 -9.92114 -9.92083 -9.91795 -9.91631 -9.91100 -9.17870 -7.00439 -6.99080 -6.99040 -1.00355 -0.94175 -0.81151 -0.80123 -0.76126 -0.69861 -0.68871 -0.67178 -0.61549 -0.56492 -0.55886 -0.53071 -0.49248 -0.46477 -0.44325 -0.43298 -0.42029 -0.41212 -0.39003 -0.38713 -0.38190 -0.37702 -0.35604 -0.35290 -0.34699 -0.32065 -0.31595 -0.31374 -0.28727 -0.26559 -0.25297 -0.23761 -0.22239 -0.21845 -0.21296</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.05793 -0.04793 -0.03436 -0.01180 0.01070 0.04650 0.07217 0.09236 0.10222 0.10657 0.11500 0.13403 0.13833 0.14711 0.14966 0.15767 0.15929 0.16591 0.17157 0.19904 0.21418 0.23170 0.24170 0.25603 0.26136 0.26894 0.28998 0.30085 0.30682 0.32371 0.32653 0.33161 0.34335 0.35409 0.35827 0.37093 0.37337 0.38361 0.38713 0.40018 0.40390 0.41676 0.42822 0.43937 0.45727 0.46698 0.48908 0.49623 0.50486 0.51676 0.55378 0.58896 0.61067 0.62498 0.63168 0.64176 0.67787 0.68653 0.68921 0.72342 0.73200 0.74440 0.78848 0.79407 0.80244 0.84011 0.88145 0.89118 0.89683 0.90272 0.93569 0.95621 0.97934 1.00903 1.03958 1.05351 1.06650 1.08437 1.10735 1.11813 1.16088 1.18945 1.26606 1.29214 1.35606 1.38795 1.46031 1.64970 1.66923 5.87784 5.90943 5.91316 8.80257 22.27749 22.37369 22.50235 22.56180 22.58160 22.59465 22.64409 22.68880 22.77296 31.40369 41.46826 41.54188 217.70309</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-100.69966 -18.81675 -18.74375 -14.07791 -10.01633 -9.96762 -9.95878 -9.92349 -9.92114 -9.92083 -9.91795 -9.91631 -9.91100 -9.17870 -7.00439 -6.99080 -6.99040 -1.00355 -0.94175 -0.81151 -0.80123 -0.76126 -0.69861 -0.68871 -0.67178 -0.61549 -0.56492 -0.55886 -0.53071 -0.49248 -0.46477 -0.44325 -0.43298 -0.42029 -0.41212 -0.39003 -0.38713 -0.38190 -0.37702 -0.35604 -0.35290 -0.34699 -0.32065 -0.31595 -0.31374 -0.28727 -0.26559 -0.25297 -0.23761 -0.22239 -0.21845 -0.21296 -0.05793 -0.04793 -0.03436 -0.01180 0.01070 0.04650 0.07217 0.09236 0.10222 0.10657 0.11500 0.13403 0.13833 0.14711 0.14966 0.15767 0.15929 0.16591 0.17157 0.19904 0.21418 0.23170 0.24170 0.25603 0.26136 0.26894 0.28998 0.30085 0.30682 0.32371 0.32653 0.33161 0.34335 0.35409 0.35827 0.37093 0.37337 0.38361 0.38713 0.40018 0.40390 0.41676 0.42822 0.43937 0.45727 0.46698 0.48908 0.49623 0.50486 0.51676 0.55378 0.58896 0.61067 0.62498 0.63168 0.64176 0.67787 0.68653 0.68921 0.72342 0.73200 0.74440 0.78848 0.79407 0.80244 0.84011 0.88145 0.89118 0.89683 0.90272 0.93569 0.95621 0.97934 1.00903 1.03958 1.05351 1.06650 1.08437 1.10735 1.11813 1.16088 1.18945 1.26606 1.29214 1.35606 1.38795 1.46031 1.64970 1.66923 5.87784 5.90943 5.91316 8.80257 22.27749 22.37369 22.50235 22.56180 22.58160 22.59465 22.64409 22.68880 22.77296 31.40369 41.46826 41.54188 217.70309</array>
                        <matrix cols="158"
                                dataType="xsd:double"
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                  <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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O N C 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="23">-0.062046 -0.205912 -0.267468 -0.306911 0.480925 -0.446013 -0.425015 -0.336783 -0.205891 -0.214662 -0.092230 0.284813 -0.754376 0.215831 0.242250 0.235801 0.303380 0.255198 0.256539 0.314110 0.257481 0.211463 0.259517</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.67522798e+00 -1.47560165e+00 2.38398172e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2580 -3.7506 0.6059</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7066</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.1128 -77.5117 -86.1718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5526 1.6269 -2.1157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1527 0.7537 -7.9063 2.5526 1.6269 -2.1157</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-233.2702 -22.8715 -18.0637 -22.6002 -42.7460 -11.8102 -38.3428 -2.7608 -9.0397 1.2566</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4570.3727 -621.7442 -168.7487 -212.7337 133.4840 -135.5309 1.7460 103.5894 10.2267 -882.4991 -850.8175 -147.8206 15.7702 54.2848 -50.3576</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">-1013.3790592</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.185E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.358E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3178235,0.56035,-5.8781735,1.8977954,1.2095852,-1.5729489</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.675228 -1.4756017 0.2383982</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.8159482"
                        y3="1.21219124"
                        z3="-0.36576089">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011748 0.000006038 -0.000005382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000091539 -0.000017088 0.000099419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000062642 0.000051706 0.000029526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002894 0.000000558 -0.000021353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000037535 -0.000034488 0.000002726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000135642 0.000016475 -0.000130818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000028593 0.000008212 -0.000006357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005494 0.000015230 0.000000836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011071 0.000008935 -0.000000728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030030 0.000009748 -0.000001045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026803 -0.000013466 -0.000003934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000076462 -0.000035870 -0.000019514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010658 0.000004813 0.000016988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006252 -0.000006775 0.000019518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015206 0.000004539 0.000010796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002738 -0.000004886 -0.000003535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006588 -0.000003358 0.000004486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000550 -0.000004752 -0.000005788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007131 0.000000751 0.000002017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010321 0.000000454 0.000014004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004916 -0.000000151 -0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004567 -0.000004715 -0.000003491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006062 -0.000001909 0.000001707</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.53774846"
                        y3="-1.03617621"
                        z3="-0.61763276"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.56905881"
                        y3="1.2763495"
                        z3="0.58552727"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.91538739"
                        y3="-0.8696356"
                        z3="-0.25452693"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.67008266"
                        y3="-0.72939352"
                        z3="0.35666788"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.68551878"
                        y3="-1.33807605"
                        z3="0.60589627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8249027"
                        y3="-1.53720143"
                        z3="0.22612245"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.79002163"
                        y3="0.68226134"
                        z3="0.25652431"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.09499534"
                        y3="-0.95456212"
                        z3="0.00921801"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.04870017"
                        y3="1.2783289"
                        z3="0.03353694"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.18173379"
                        y3="0.4468445"
                        z3="-0.08268623"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.36018544"
                        y3="0.35146202"
                        z3="0.23913467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.87837192"
                        y3="0.45157222"
                        z3="0.3616336"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.63864322"
                        y3="-2.43614162"
                        z3="0.72931149"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.18645345"
                        y3="-0.87778714"
                        z3="1.4740086"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.74164272"
                        y3="-2.62863078"
                        z3="0.29086918"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.11332346"
                        y3="1.29734176"
                        z3="0.3427631"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.99055515"
                        y3="-1.57436697"
                        z3="-0.08934116"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.14860118"
                        y3="2.36466415"
                        z3="-0.04586142"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.53156939"
                        y3="-1.58398295"
                        z3="-0.64973916"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.14232379"
                        y3="0.68023235"
                        z3="1.40785018"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.41036599"
                        y3="-0.4646797"
                        z3="0.05130418"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.22633443"
                        y3="1.29358811"
                        z3="-0.26131658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">189.55479999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10ClNO2/c1-7(12)11-13-6-8-2-4-9(10)5-3-8/h2-5,11H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,8,9,10,6,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4;s12;s6;s6;s7;s8;s9;s10;s4;s13;s13;s13;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292934</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10ClNO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.81595"
                        y3="1.21219"
                        z3="-0.36576"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.53775"
                        y3="-1.03618"
                        z3="-0.61763"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.56906"
                        y3="1.27635"
                        z3="0.58553"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.91539"
                        y3="-0.86964"
                        z3="-0.25453"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.67008"
                        y3="-0.72939"
                        z3="0.35667"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.68552"
                        y3="-1.33808"
                        z3="0.6059"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8249"
                        y3="-1.5372"
                        z3="0.22612"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.79002"
                        y3="0.68226"
                        z3="0.25652"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.09499"
                        y3="-0.95456"
                        z3="0.00922"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0487"
                        y3="1.27833"
                        z3="0.03354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.18173"
                        y3="0.44685"
                        z3="-0.08269"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.36018"
                        y3="0.35146"
                        z3="0.23914"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.87837"
                        y3="0.45157"
                        z3="0.36163"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.63864"
                        y3="-2.43614"
                        z3="0.72931"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.18645"
                        y3="-0.87779"
                        z3="1.47401"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.74164"
                        y3="-2.62863"
                        z3="0.29087"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.11332"
                        y3="1.29734"
                        z3="0.34276"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.99056"
                        y3="-1.57437"
                        z3="-0.08934"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1486"
                        y3="2.36466"
                        z3="-0.04586"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.53157"
                        y3="-1.58398"
                        z3="-0.64974"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.14232"
                        y3="0.68023"
                        z3="1.40785"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.41037"
                        y3="-0.46468"
                        z3="0.0513"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.22633"
                        y3="1.29359"
                        z3="-0.26132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C9H10ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">189.55479999999994</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/C9H10ClNO2/c1-7(12)11-13-6-8-2-4-9(10)5-3-8/h2-5,11H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,8,9,10,6,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4;s12;s6;s6;s7;s8;s9;s10;s4;s13;s13;s13;/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-27179.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=000292934-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">000292934</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 16 16 14 12 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="23">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">3 0 0 2 0 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="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000150 0.000043 0.017721 0.007896</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">-7.562162e-07</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">813.6923952076</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.815948"
                                 y3="1.212191"
                                 z3="-0.365761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.537748"
                                 y3="-1.036176"
                                 z3="-0.617633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.569059"
                                 y3="1.27635"
                                 z3="0.585527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.915387"
                                 y3="-0.869636"
                                 z3="-0.254527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.670083"
                                 y3="-0.729394"
                                 z3="0.356668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.685519"
                                 y3="-1.338076"
                                 z3="0.605896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.824903"
                                 y3="-1.537201"
                                 z3="0.226122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.790022"
                                 y3="0.682261"
                                 z3="0.256524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.094995"
                                 y3="-0.954562"
                                 z3="0.009218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0487"
                                 y3="1.278329"
                                 z3="0.033537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.181734"
                                 y3="0.446845"
                                 z3="-0.082686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.360185"
                                 y3="0.351462"
                                 z3="0.239135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.878372"
                                 y3="0.451572"
                                 z3="0.361634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.638643"
                                 y3="-2.436142"
                                 z3="0.729311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.186453"
                                 y3="-0.877787"
                                 z3="1.474009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.741643"
                                 y3="-2.628631"
                                 z3="0.290869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.113323"
                                 y3="1.297342"
                                 z3="0.342763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.990555"
                                 y3="-1.574367"
                                 z3="-0.089341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.148601"
                                 y3="2.364664"
                                 z3="-0.045861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.531569"
                                 y3="-1.583983"
                                 z3="-0.649739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.142324"
                                 y3="0.680232"
                                 z3="1.40785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.410366"
                                 y3="-0.46468"
                                 z3="0.051304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.226334"
                                 y3="1.293588"
                                 z3="-0.261317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">189.55479999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10ClNO2/c1-7(12)11-13-6-8-2-4-9(10)5-3-8/h2-5,11H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,8,9,10,6,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4;s12;s6;s6;s7;s8;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.744483 0.000000 7.446301 2.803386 0.000000 8.007491 1.434389 2.330427 0.000000 4.634636 2.432672 3.816730 3.639893 0.000000 6.141182 1.521335 3.222322 2.435585 1.506740 0.000000 4.105585 3.502909 5.229928 4.811135 1.415346 2.546782 0.000000 4.108058 3.022530 3.427041 4.049644 1.420276 2.526073 2.449064 0.000000 2.792330 4.675672 6.114786 6.016765 2.460004 3.846478 1.414090 2.837825 0.000000 2.796690 4.317819 4.650634 5.416539 2.456817 3.827417 2.830969 1.410422 2.465994 0.000000 1.826620 4.975845 5.848607 6.239995 2.808017 4.314595 2.423384 2.427091 1.407093 1.410191 0.000000 8.243537 2.445581 1.265419 1.390190 4.174341 3.184790 5.518365 4.163406 6.589986 5.491574 6.550524 0.000000 9.751281 3.785780 2.462380 2.445108 5.672747 4.565361 6.993388 5.674060 8.104073 6.983946 8.072345 1.526407 0.000000 6.652975 2.140690 4.186858 2.933503 2.182800 1.105974 2.670272 3.462521 4.080890 4.637155 4.854507 3.926551 5.142896 0.000000 6.616765 2.126843 2.709484 2.444814 2.171911 1.102915 3.325705 2.796868 4.525738 4.146084 4.822759 2.785871 4.078583 1.811944 0.000000 4.963308 3.757086 5.823903 5.007939 2.181667 2.766928 1.096514 3.445108 2.171036 3.927447 3.416425 5.908661 7.301867 2.427971 3.610958 0.000000 4.980660 2.897698 2.467795 3.592229 2.172919 2.709626 3.435835 1.096264 3.933908 2.184108 3.429541 3.383421 4.839564 3.790024 2.676287 4.342448 0.000000 2.919347 5.579505 7.184050 6.943772 3.455204 4.733377 2.188823 3.931336 1.093572 3.453082 2.177047 7.605925 9.108549 4.779364 5.452586 2.512695 5.027449 0.000000 2.923229 5.047951 4.882560 6.012338 3.452715 4.708217 3.924705 2.183496 3.451950 1.093804 2.178704 5.872046 7.294129 5.605119 4.893473 5.021155 2.531107 4.348638 0.000000 8.807966 2.067957 3.260953 1.022822 4.404209 3.120431 5.427809 4.963197 6.688927 6.308653 7.036636 2.136684 2.642014 3.316169 3.241695 5.457362 4.579465 7.542976 6.944121 0.000000 10.128961 4.476785 2.766453 3.181955 6.072570 4.957803 7.406466 6.043036 8.513645 7.345562 8.459675 2.156387 1.102961 5.518636 4.252142 7.719146 5.177459 9.525454 7.622872 3.457582 0.000000 10.371275 3.971304 3.374849 2.546064 6.093864 4.836794 7.316419 6.308914 8.519561 7.660030 8.641355 2.214635 1.104011 5.207273 4.476180 7.476049 5.590021 9.467233 8.071717 2.296558 1.795240 0.000000 10.043155 4.377263 2.789006 3.165448 6.264351 5.319466 7.613863 6.069466 8.623913 7.281023 8.452484 2.149550 1.103692 5.994926 4.903760 8.015074 5.148573 9.654314 7.455420 3.362070 1.780276 1.795301 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10ClNO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.609451"
                                 y3="-0.803267"
                                 z3="0.209067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.882384"
                                 y3="0.936843"
                                 z3="0.771325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.785577"
                                 y3="-1.463166"
                                 z3="-0.361446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.258964"
                                 y3="0.657641"
                                 z3="0.480559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.290721"
                                 y3="0.795475"
                                 z3="-0.312891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.119976"
                                 y3="1.291998"
                                 z3="-0.496373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.382567"
                                 y3="1.693682"
                                 z3="-0.247329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.527765"
                                 y3="-0.601048"
                                 z3="-0.209369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.704423"
                                 y3="1.215986"
                                 z3="-0.091917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.839637"
                                 y3="-1.092969"
                                 z3="-0.047205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.907182"
                                 y3="-0.173044"
                                 z3="0.005011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.629387"
                                 y3="-0.600195"
                                 z3="0.018754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.139004"
                                 y3="-0.821699"
                                 z3="-0.024969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.167122"
                                 y3="2.388911"
                                 z3="-0.62955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.625909"
                                 y3="0.783993"
                                 z3="-1.334457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.209366"
                                 y3="2.774302"
                                 z3="-0.315191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.326857"
                                 y3="-1.286724"
                                 z3="-0.244912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.551542"
                                 y3="1.905888"
                                 z3="-0.043703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.02974"
                                 y3="-2.167031"
                                 z3="0.0344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.909351"
                                 y3="1.325151"
                                 z3="0.901976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.436501"
                                 y3="-1.081971"
                                 z3="-1.054667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.725977"
                                 y3="0.052817"
                                 z3="0.305975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.38673"
                                 y3="-1.681807"
                                 z3="0.620774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C9H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">189.55479999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10ClNO2/c1-7(12)11-13-6-8-2-4-9(10)5-3-8/h2-5,11H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,8,9,10,6,12,5,11,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23ClOO1NC3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s2;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4;s12;s6;s6;s7;s8;s9;s10;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0661023 0.2560038 0.2333857</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4661 LenP2D= 15665.</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= 158 RedAO= T EigKep= 8.08D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23.</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">-1013.11335317877</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.91439660449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.198956574283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.26979587582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.355399271332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.32565983851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055863962685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37592637794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050266539433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37831429422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002387916276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37894028555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000625991333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37899631506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056029506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37900244067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006125611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906930046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066859793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906850566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000794798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906950693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001001263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906956483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906961444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906961814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906961821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906961823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.37906961823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1013.37906962</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.009448962765e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.012580170478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.176059742887e+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=81001045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95644 IEndB=       95644 NGot=   939524096 MDV=   860532812</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532812 LenY=   860507407</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=  12561 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523704 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=80912377.</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= 12561 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 2.95D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 8.12D+01 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 5.23D-01 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 4.95D-04 3.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 8.21D-08 2.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 1.67D-11 3.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 2.51D-15 4.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 332 with 72 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 122.72 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">189.119 -4.417 118.117 3.944 0.121 60.936</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">300.341 -18.775 246.426 8.531 7.373 98.271</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">PT849.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-24T12:49:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-100.69964 -18.81676 -18.74376 -14.07791 -10.01633 -9.96761 -9.95879 -9.92348 -9.92113 -9.92082 -9.91794 -9.91631 -9.91100 -9.17867 -7.00436 -6.99078 -6.99037 -1.00355 -0.94176 -0.81150 -0.80123 -0.76126 -0.69861 -0.68871 -0.67178 -0.61548 -0.56491 -0.55886 -0.53070 -0.49248 -0.46476 -0.44325 -0.43298 -0.42029 -0.41212 -0.39003 -0.38713 -0.38190 -0.37702 -0.35604 -0.35290 -0.34699 -0.32065 -0.31595 -0.31374 -0.28726 -0.26559 -0.25297 -0.23761 -0.22239 -0.21844 -0.21297</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.05792 -0.04793 -0.03437 -0.01179 0.01070 0.04650 0.07216 0.09236 0.10221 0.10657 0.11500 0.13402 0.13831 0.14710 0.14966 0.15767 0.15928 0.16590 0.17156 0.19902 0.21418 0.23169 0.24169 0.25604 0.26136 0.26895 0.28999 0.30086 0.30681 0.32371 0.32651 0.33160 0.34334 0.35410 0.35826 0.37092 0.37338 0.38362 0.38712 0.40019 0.40394 0.41676 0.42825 0.43938 0.45726 0.46698 0.48908 0.49623 0.50488 0.51676 0.55378 0.58896 0.61067 0.62499 0.63169 0.64178 0.67786 0.68655 0.68924 0.72341 0.73200 0.74441 0.78846 0.79412 0.80244 0.84011 0.88144 0.89119 0.89681 0.90272 0.93570 0.95621 0.97935 1.00903 1.03959 1.05351 1.06652 1.08438 1.10736 1.11813 1.16088 1.18946 1.26605 1.29213 1.35606 1.38794 1.46032 1.64969 1.66924 5.87788 5.90944 5.91319 8.80263 22.27749 22.37368 22.50236 22.56180 22.58160 22.59465 22.64410 22.68880 22.77297 31.40369 41.46825 41.54188 217.70312</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O N C 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="23">-0.062006 -0.205908 -0.267434 -0.306834 0.481087 -0.446181 -0.425113 -0.336782 -0.205893 -0.214688 -0.092241 0.284753 -0.754428 0.215861 0.242294 0.235800 0.303385 0.255185 0.256542 0.314107 0.257488 0.211472 0.259533</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.062006 -0.205908 -0.267434 0.007273 0.481087 0.011974 -0.189312 -0.033397 0.049291 0.041854 -0.092241 0.284753 -0.025935</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.79743417e+00 1.33546231e+00 -1.62216518e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89118885e+02 -4.41738576e+00 1.18117259e+02 3.94449384e+00 1.20837626e-01 6.09359337e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9145 -5.5004 -3.2478 0.0013 0.0018 0.0022 28.7326 42.1258 63.2418</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">28.7023 42.1212 63.2292 89.5043 95.4261 118.8065 172.2750 232.4548 263.7028 292.2871 333.4215 381.8604 390.8706 409.6470 411.3373 450.3360 509.2554 601.3509 608.9292 624.7547 662.3750 711.1491 805.8376 817.6444 839.6522 857.2397 904.7974 945.0533 958.4763 979.6403 996.0883 1002.5417 1032.4684 1037.1551 1069.3288 1110.8915 1175.5398 1186.6648 1228.3482 1237.1854 1298.6509 1336.3357 1381.7818 1383.3416 1398.5590 1415.1892 1448.8582 1464.9737 1468.2723 1478.4286 1588.0028 1602.8723 1618.4394 2998.0002 3002.0466 3081.1025 3099.3831 3104.7974 3130.6093 3139.5304 3169.9289 3173.1691 3529.3917</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">5.8268 4.4257 4.9248 2.1087 5.7626 1.5716 5.7197 4.7674 8.1226 5.4660 3.5470 5.4726 2.8527 1.3844 2.7980 4.8521 3.2315 2.9115 4.7210 6.8610 5.2454 4.1438 1.8471 4.8494 1.4300 2.2809 3.7640 1.4544 2.2826 1.6030 1.5951 3.7103 3.0434 1.6630 2.6958 1.3438 1.0989 1.1336 2.5664 2.1916 1.2759 1.3442 3.0716 1.6930 2.5675 1.5380 1.0478 1.1186 1.0987 2.5112 7.4113 6.0663 7.5720 1.0358 1.0593 1.1063 1.1001 1.0989 1.0901 1.0922 1.0951 1.0959 1.0805</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0028 0.0046 0.0116 0.0100 0.0309 0.0131 0.1000 0.1518 0.3328 0.2751 0.2323 0.4702 0.2568 0.1369 0.2789 0.5798 0.4938 0.6203 1.0314 1.5778 1.3559 1.2347 0.7067 1.9101 0.5940 0.9875 1.8155 0.7653 1.2355 0.9064 0.9324 2.1972 1.9114 1.0540 1.8162 0.9771 0.8947 0.9405 2.2815 1.9765 1.2678 1.4143 3.4554 1.9089 2.9589 1.8149 1.2959 1.4144 1.3956 3.2340 11.0115 9.1827 11.6856 5.4852 5.6247 6.1880 6.2262 6.2413 6.2946 6.3428 6.4834 6.5017 7.9301</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">3.1766 0.4172 7.9445 4.5931 8.4912 0.7155 1.4507 1.4276 7.3097 0.9461 0.4476 24.1801 10.3338 102.7101 3.4985 2.7477 28.4532 5.5003 16.8665 0.4433 5.7926 0.3136 68.2179 59.3994 6.6267 13.6386 11.0661 3.9038 26.5604 3.0091 1.9736 34.3334 18.5977 9.8853 32.7191 8.3087 3.4256 2.1102 6.7515 66.2172 5.1268 31.4904 24.3488 46.1102 8.4597 77.6654 15.4137 7.1680 20.0112 73.8511 2.4463 20.8134 156.7509 11.0311 45.7798 12.5576 16.9845 8.6116 11.5080 7.7525 4.1886 4.4676 20.5878</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">17 8 8 7 6 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="4347">0.09 0.12 0.05 0.06 -0.16 0.00 -0.24 0.04 -0.16 0.01 -0.01 0.08 0.02 -0.11 -0.04 0.00 -0.19 -0.05 -0.03 -0.06 -0.02 0.09 -0.10 -0.04 0.00 0.01 0.00 0.12 -0.03 -0.01 0.07 0.02 0.01 -0.14 0.07 -0.01 -0.16 0.21 0.09 -0.06 -0.20 -0.11 0.00 -0.27 0.00 -0.08 -0.07 -0.03 0.13 -0.15 -0.06 -0.04 0.06 0.02 0.17 -0.02 -0.01 0.11 0.02 0.20 -0.27 0.36 0.09 -0.05 0.23 0.24 -0.18 0.16 0.01 -0.04 -0.01 0.11 0.04 0.06 -0.07 0.03 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 -0.12 0.00 0.01 -0.12 -0.02 0.01 0.09 0.00 -0.01 -0.29 -0.03 0.00 0.16 -0.01 -0.01 -0.24 -0.02 -0.01 -0.01 0.03 0.00 0.06 0.04 -0.06 0.20 0.00 0.00 -0.15 -0.03 -0.02 -0.08 -0.03 0.01 0.21 0.01 -0.01 -0.43 -0.05 0.01 0.33 0.00 -0.02 -0.36 0.04 0.01 0.03 -0.04 -0.13 0.24 0.04 -0.06 0.20 0.12 -0.03 0.27 0.07 0.03 -0.10 -0.06 0.04 -0.05 -0.07 -0.12 0.30 -0.05 0.06 -0.14 0.02 -0.04 0.06 0.02 -0.05 -0.02 -0.01 -0.02 0.18 0.05 -0.05 -0.04 0.00 0.01 0.16 0.06 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