<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000137202</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.0955"
                        y3="0.0001"
                        z3="-0.9013"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.7128"
                        y3="-0.0002"
                        z3="-0.1732"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.0825"
                        y3="0.0002"
                        z3="0.5775"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2106"
                        y3="1.2558"
                        z3="0.6219"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2109"
                        y3="-1.2558"
                        z3="0.6220"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9435"
                        y3="1.1854"
                        z3="-0.3735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9432"
                        y3="-1.1856"
                        z3="-0.3734"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.7805"
                        y3="0.0003"
                        z3="1.4209"/>
                  <atom elementType="H" id="a9" x3="0.2127" y3="1.3346" z3="1.6318"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.8060"
                        y3="2.1599"
                        z3="0.4524"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8065"
                        y3="-2.1598"
                        z3="0.4525"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.2124"
                        y3="-1.3346"
                        z3="1.6318"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5921"
                        y3="1.2220"
                        z3="-1.4109"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.6101"
                        y3="2.0412"
                        z3="-0.2256"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6096"
                        y3="-2.0415"
                        z3="-0.2255"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5918"
                        y3="-1.2221"
                        z3="-1.4108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 Cl 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">111.50590000000001</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/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)/rA:16ClOCCCCCHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;/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-19366.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=000137202.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000137202</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 6 7 4 5 8 6 9 10 7 11 12 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.7925 1.4274 1.4274 1.5293 1.5294 1.0948 1.5257 1.0979 1.0957 1.5257 1.0958 1.0978 1.0959 1.0948 1.0948 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">6 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 2 2 2 4 4 13 2 2 2 5 5 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">7 4 5 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">112.3028 110.2552 110.2439 105.977 110.3952 109.9416 109.9379 111.9903 107.7861 111.294 108.1681 110.3764 107.0128 111.9821 111.2994 107.7858 110.3776 108.1656 107.0176 110.7599 109.4738 107.5868 111.9317 109.6559 107.2778 110.7658 107.5845 109.4693 109.6544 111.9324 107.2791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">7 7 7 6 6 6 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">4 13 14 5 15 16 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 2 13 14 2 13 14 2 13 14 2 15 16 2 15 16 2 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">61.5203 -62.3772 -178.6441 -61.5242 178.64 62.3751 -73.9578 167.1804 50.1269 48.0947 -70.7671 172.1794 169.555 50.6933 -66.3602 73.9682 -50.1161 -167.1782 -48.091 -172.1752 70.7627 -169.5535 66.3622 -50.6999 -54.5144 67.9628 -173.1031 64.1214 -173.4014 -54.4673 -179.1103 -56.6331 62.301 54.5122 173.1008 -67.9639 179.11 -62.3014 56.6338 -64.1167 54.4719 173.4071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">99</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2080 NPrTT= 10043 LenC2= 2037 LenP2D= 7453.</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= 96 RedAO= T EigKep= 3.11D-03 NBF= 96</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 99</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="42">0.00606 0.00668 0.01336 0.02637 0.02638 0.03820 0.04637 0.04911 0.05178 0.05197 0.05974 0.06111 0.06657 0.07848 0.08182 0.08188 0.08815 0.09909 0.10887 0.11628 0.11715 0.13294 0.14565 0.15930 0.16577 0.17890 0.22775 0.28513 0.28864 0.29799 0.30703 0.33924 0.33942 0.34139 0.34157 0.34162 0.34236 0.34264 0.34284 0.35188 0.39902 0.40018</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.80221040D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00286269 0.00000843 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001553 0.00001316 0.00001316</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="89">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="89">3.63667 2.78831 2.78831 2.90760 2.90758 2.08082 2.91524 2.09597 2.08879 2.91524 2.08879 2.09598 2.10049 2.08311 2.08311 2.10049 1.93561 1.90112 1.90114 1.78305 1.95415 1.95763 1.95764 1.94482 1.87127 1.93083 1.90252 1.92679 1.88560 1.94482 1.93083 1.87127 1.92680 1.90252 1.88559 1.94371 1.91878 1.83399 1.91575 1.94142 1.90862 1.94371 1.83399 1.91878 1.94142 1.91575 1.90862 1.05352 -1.07373 -3.12577 -1.05352 3.12576 1.07372 -1.24872 2.95400 0.90182 0.85498 -1.22549 3.00552 3.07371 0.99324 -1.05893 1.24871 -0.90185 -2.95402 -0.85498 -3.00554 1.22548 -3.07371 1.05892 -0.99325 -0.95202 1.17699 -2.99152 1.10976 -3.04443 -0.92975 -3.10486 -0.97585 1.13882 0.95202 2.99153 -1.17697 3.10487 -1.13880 0.97588 -1.10975 0.92977 3.04444</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="89">0.00095 -0.00082 -0.00082 -0.00128 -0.00128 -0.00021 -0.00035 -0.00012 -0.00034 -0.00035 -0.00034 -0.00013 -0.00052 -0.00024 -0.00024 -0.00052 -0.00008 -0.00019 -0.00019 0.00012 0.00025 -0.00001 -0.00001 0.00001 0.00010 -0.00004 -0.00007 0.00009 -0.00009 0.00001 -0.00004 0.00010 0.00009 -0.00007 -0.00009 -0.00017 -0.00020 0.00020 0.00048 -0.00017 -0.00017 -0.00017 0.00020 -0.00020 -0.00017 0.00048 -0.00016 0.00029 -0.00006 0.00012 -0.00030 -0.00012 0.00006 0.00006 0.00007 0.00015 -0.00015 -0.00013 -0.00005 0.00003 0.00005 0.00012 -0.00006 -0.00015 -0.00007 0.00015 0.00006 0.00013 -0.00003 -0.00012 -0.00005 0.00002 -0.00002 -0.00002 0.00010 0.00006 0.00007 0.00000 -0.00004 -0.00004 -0.00002 0.00002 0.00002 0.00000 0.00004 0.00004 -0.00010 -0.00007 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="89">0.00727 0.00166 0.00166 -0.00124 -0.00124 -0.00068 -0.00096 -0.00028 -0.00045 -0.00096 -0.00045 -0.00028 -0.00111 -0.00046 -0.00046 -0.00111 -0.00032 -0.00091 -0.00091 -0.00499 0.00264 0.00170 0.00170 0.00031 -0.00014 0.00044 -0.00077 0.00015 -0.00003 0.00031 0.00044 -0.00014 0.00015 -0.00077 -0.00003 -0.00043 -0.00083 -0.00048 0.00034 0.00017 0.00122 -0.00043 -0.00048 -0.00083 0.00017 0.00034 0.00122 0.00106 0.00149 0.00073 -0.00105 -0.00073 -0.00148 -0.00302 -0.00217 -0.00229 -0.00309 -0.00224 -0.00236 0.00262 0.00347 0.00334 0.00303 0.00230 0.00218 0.00309 0.00236 0.00225 -0.00261 -0.00334 -0.00346 0.00169 0.00059 0.00246 0.00122 0.00012 0.00198 0.00080 -0.00030 0.00157 -0.00170 -0.00247 -0.00060 -0.00081 -0.00157 0.00030 -0.00123 -0.00199 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="89">0.00384 -0.00224 -0.00224 -0.00395 -0.00394 -0.00021 -0.00042 0.00002 -0.00069 -0.00043 -0.00069 0.00001 -0.00080 -0.00038 -0.00039 -0.00080 -0.00149 -0.00307 -0.00308 0.00250 0.00023 0.00161 0.00160 -0.00023 0.00144 -0.00065 -0.00010 0.00124 -0.00175 -0.00024 -0.00065 0.00144 0.00123 -0.00009 -0.00175 -0.00168 -0.00054 0.00097 0.00341 -0.00070 -0.00165 -0.00168 0.00096 -0.00053 -0.00070 0.00342 -0.00165 0.00408 0.00126 0.00293 -0.00410 -0.00293 -0.00126 0.00613 0.00548 0.00709 0.00036 -0.00029 0.00133 0.00403 0.00338 0.00499 -0.00613 -0.00709 -0.00548 -0.00037 -0.00132 0.00028 -0.00404 -0.00499 -0.00339 -0.00199 -0.00145 -0.00169 -0.00042 0.00012 -0.00012 -0.00188 -0.00134 -0.00158 0.00201 0.00170 0.00146 0.00190 0.00159 0.00135 0.00044 0.00012 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="89">0.01111 -0.00058 -0.00058 -0.00519 -0.00518 -0.00089 -0.00139 -0.00027 -0.00114 -0.00139 -0.00114 -0.00027 -0.00191 -0.00084 -0.00084 -0.00191 -0.00182 -0.00398 -0.00398 -0.00247 0.00284 0.00324 0.00324 0.00008 0.00130 -0.00022 -0.00087 0.00139 -0.00178 0.00008 -0.00021 0.00131 0.00138 -0.00087 -0.00178 -0.00212 -0.00136 0.00048 0.00375 -0.00052 -0.00044 -0.00212 0.00048 -0.00135 -0.00053 0.00376 -0.00044 0.00514 0.00274 0.00366 -0.00515 -0.00365 -0.00274 0.00310 0.00330 0.00480 -0.00274 -0.00254 -0.00105 0.00666 0.00686 0.00835 -0.00310 -0.00479 -0.00330 0.00274 0.00106 0.00254 -0.00666 -0.00834 -0.00686 -0.00031 -0.00087 0.00076 0.00080 0.00023 0.00187 -0.00108 -0.00165 -0.00001 0.00032 -0.00076 0.00087 0.00109 0.00001 0.00165 -0.00079 -0.00187 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="89">3.64778 2.78772 2.78773 2.90242 2.90241 2.07993 2.91386 2.09571 2.08765 2.91385 2.08765 2.09571 2.09858 2.08227 2.08227 2.09858 1.93379 1.89715 1.89715 1.78058 1.95699 1.96087 1.96088 1.94490 1.87257 1.93061 1.90165 1.92818 1.88382 1.94490 1.93062 1.87257 1.92819 1.90165 1.88381 1.94159 1.91742 1.83447 1.91951 1.94090 1.90818 1.94159 1.83447 1.91742 1.94090 1.91951 1.90819 1.05866 -1.07099 -3.12211 -1.05867 3.12211 1.07098 -1.24561 2.95730 0.90662 0.85224 -1.22803 3.00447 3.08037 1.00010 -1.05058 1.24560 -0.90664 -2.95732 -0.85224 -3.00448 1.22802 -3.08037 1.05057 -1.00011 -0.95232 1.17612 -2.99076 1.11055 -3.04419 -0.92788 -3.10594 -0.97750 1.13881 0.95234 2.99077 -1.17610 3.10596 -1.13879 0.97753 -1.11054 0.92790 3.04421</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">0.001283 0.000303 0.009770 0.002866</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.426380e-05</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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 6 7 4 5 8 6 9 10 7 11 12 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.9244 1.4755 1.4755 1.5386 1.5386 1.1011 1.5427 1.1091 1.1053 1.5427 1.1053 1.1091 1.1115 1.1023 1.1023 1.1115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.001|-DE/DX =   -0.0008|-DE/DX =   -0.0008|-DE/DX =   -0.0013|-DE/DX =   -0.0013|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0005</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">6 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 2 2 2 4 4 13 2 2 2 5 5 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">7 4 5 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">110.9022 108.9264 108.9271 102.1612 111.9646 112.1641 112.1644 111.4297 107.216 110.6283 109.0064 110.3972 108.037 111.4302 110.6281 107.2158 110.3977 109.0062 108.0365 111.3666 109.9379 105.0798 109.7645 111.2349 109.356 111.3663 105.08 109.9379 111.2353 109.7642 109.356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">7 7 7 6 6 6 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">4 13 14 5 15 16 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 2 13 14 2 13 14 2 13 14 2 15 16 2 15 16 2 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">60.3623 -61.5201 -179.0933 -60.3622 179.0929 61.5196 -71.5463 169.2517 51.6706 48.9866 -70.2154 172.2035 176.1106 56.9086 -60.6725 71.5456 -51.6723 -169.2527 -48.9869 -172.2048 70.2148 -176.1107 60.6714 -56.9089 -54.5464 67.4364 -171.4015 63.5843 -174.4328 -53.2707 -177.8952 -55.9123 65.2498 54.5469 171.4023 -67.4356 177.8961 -65.2485 55.9136 -63.5838 53.2716</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</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="-2.0955"
                                 y3="0.0001"
                                 z3="-0.9013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.7128"
                                 y3="-0.0002"
                                 z3="-0.1732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.0825"
                                 y3="0.0002"
                                 z3="0.5775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2106"
                                 y3="1.2558"
                                 z3="0.6219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2109"
                                 y3="-1.2558"
                                 z3="0.6220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.9435"
                                 y3="1.1854"
                                 z3="-0.3735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9432"
                                 y3="-1.1856"
                                 z3="-0.3734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.7805"
                                 y3="0.0003"
                                 z3="1.4209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="0.2127" y3="1.3346" z3="1.6318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.8060"
                                 y3="2.1599"
                                 z3="0.4524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.8065"
                                 y3="-2.1598"
                                 z3="0.4525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.2124"
                                 y3="-1.3346"
                                 z3="1.6318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.5921"
                                 y3="1.2220"
                                 z3="-1.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.6101"
                                 y3="2.0412"
                                 z3="-0.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.6096"
                                 y3="-2.0415"
                                 z3="-0.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.5918"
                                 y3="-1.2221"
                                 z3="-1.4108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">111.50590000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2">
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0.03936 0.02314 0.00184 0.00247 0.08370 0.02333 -0.04166 -0.06267 0.01416 0.08390 0.04871 0.04911 -0.04450 -0.03985 -0.00213 0.09133 -0.04284 0.01575 -0.00808 -0.03645 0.02305 -0.06418 -0.02087 0.00448 0.08698 -0.01137 -0.08836 -0.21532 0.09849 0.04350 -0.06393 0.06714 -0.14451 0.28457 0.24993 0.01569 -0.16933 0.25664 0.79377 0.72082 0.33539 -0.47148 -0.23820 0.23932 -0.11057 -0.22223 0.55780 0.20877 -0.01912 -0.01302 0.01546 0.00972 0.01855 0.01104 -0.01035 0.00518 -0.00356 0.01142 0.00179 0.00001 -0.00078 -0.00031 -0.00256 0.00363 -0.00014 0.00018 0.00029 -0.00010 -0.00045 0.00084 -0.00597 -0.00151 -0.00097 0.00667 -0.01417 -0.02732 0.02352 -0.01707 0.05726 0.02238 0.04993 -0.02410 0.03754 0.00285 0.11215 0.02914 0.04372 0.07207 -0.04629 0.15387 0.18165 0.08554 -0.26218 0.33932 -0.46334 -0.18193 0.63414 -0.16176 -0.02142 0.15114 0.54569 -0.40113 -1.02757 -0.47060 0.83817 1.25398 1.05124 0.53344 -0.05662 -0.09866 -0.12367 1.25243 -0.70512 0.60693 -0.20159 -0.05764 0.57395 -0.45102 -0.03894 -0.32248 -0.27287 1.42338 -0.09474 -0.62884 -0.19658 -0.01234 0.98723 0.04605 -0.32434 -1.05827 -0.45393 1.14261 0.55741 0.19503 -1.66759 -1.48432 -1.20140 1.28313 0.35834 0.05272 -0.62836 0.47351 -0.18300 0.33314 0.07852 0.05767 -0.03635 -0.01756 -0.05575 -0.14830 0.07893 0.08469 0.01782 0.04181 -0.00353</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Cl 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="96">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="96">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="96">0.74381 1.22407 0.97364 1.01215 1.07670 0.93123 1.79650 1.80275 1.78968 0.22802 0.22749 0.22835 0.84183 0.92166 0.75780 0.84375 0.97114 0.65911 1.13228 0.85949 0.94145 0.87662 1.15807 0.94977 1.34569 0.37248 0.11075 0.47186 1.17440 0.81402 0.72642 0.71635 0.87239 0.91385 0.80354 0.16989 0.09344 0.15076 1.17424 0.81423 0.72709 0.58412 0.89182 0.88544 0.91063 0.08347 0.14245 0.16175 1.17424 0.81423 0.72709 0.58415 0.89183 0.88537 0.91065 0.08353 0.14245 0.16174 1.17433 0.81422 0.74561 0.58552 0.87269 0.80532 0.94205 0.12871 0.08855 0.15507 1.17433 0.81422 0.74561 0.58548 0.87265 0.80538 0.94206 0.12868 0.08858 0.15508 0.51928 0.18174 0.51387 0.26785 0.51356 0.25336 0.51354 0.25337 0.51391 0.26779 0.51862 0.27883 0.52087 0.25360 0.52089 0.25357 0.51862 0.27882</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3911 0.0004 1.4261</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4787</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.4283 -44.8681 -48.3711</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0014 -2.6756 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.8725 5.6877 2.1848 0.0014 -2.6756 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.4771 -0.0026 16.9515 19.2765 0.0021 10.3993 13.3481 0.0004 5.2788 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-664.6936 -314.8130 -193.6103 0.0143 -35.1164 0.0051 0.0024 -29.3353 0.0042 -147.6122 -134.2799 -90.0618 0.0017 -11.6779 0.0020</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="-2.0975"
                                 y3="0.000211"
                                 z3="-1.013063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.765627"
                                 y3="-0.0002"
                                 z3="-0.200446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.060206"
                                 y3="0.000125"
                                 z3="0.607896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.200323"
                                 y3="1.275357"
                                 z3="0.650202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2006"
                                 y3="-1.275278"
                                 z3="0.650261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.948062"
                                 y3="1.215177"
                                 z3="-0.378123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.947794"
                                 y3="-1.215407"
                                 z3="-0.378068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.841836"
                                 y3="0.00023"
                                 z3="1.383476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.230964"
                                 y3="1.34681"
                                 z3="1.669555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.824212"
                                 y3="2.171576"
                                 z3="0.478954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.824687"
                                 y3="-2.171372"
                                 z3="0.479077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.230678"
                                 y3="-1.346767"
                                 z3="1.669619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.531966"
                                 y3="1.244817"
                                 z3="-1.408407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.649371"
                                 y3="2.054855"
                                 z3="-0.243035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.648917"
                                 y3="-2.055237"
                                 z3="-0.242951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.531684"
                                 y3="-1.244997"
                                 z3="-1.408348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">111.50590000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)/rA:16ClOCCCCCHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.947670 0.000000 1.924444 2.939175 0.000000 2.826964 2.493112 1.538637 0.000000 2.826968 2.493106 1.538626 2.550636 0.000000 3.339870 1.475508 2.545922 1.542680 2.929056 0.000000 3.339874 1.475509 2.545919 2.929064 1.542678 2.430584 0.000000 2.410138 3.939874 1.101123 2.204134 2.204129 3.516086 3.516085 0.000000 3.798882 2.768850 2.146578 1.109141 2.846147 2.173601 3.357314 2.488296 0.000000 2.926124 3.447530 2.188039 1.105338 3.506999 2.188660 3.917415 2.562901 1.791972 0.000000 2.926142 3.447531 2.188027 3.507001 1.105338 3.917415 2.188666 2.562886 3.861248 4.342948 0.000000 3.798887 2.768837 2.146569 2.846139 1.109145 3.357298 2.173600 2.488292 2.693577 3.861245 1.791971 0.000000 2.935887 2.128651 2.854776 2.185189 3.335514 1.111530 2.699484 3.870213 3.094326 2.502046 4.132003 4.035013 0.000000 4.342066 2.058781 3.505396 2.197011 3.912820 1.102335 3.347395 4.365266 2.484192 2.579439 4.950091 4.152345 1.806335 0.000000 4.342071 2.058787 3.505396 3.912833 2.197015 3.347399 1.102336 4.365269 4.152372 4.950097 2.579444 2.484201 3.673721 4.110092 0.000000 2.935882 2.128653 2.854764 3.335513 2.185184 2.699480 1.111530 3.870203 4.035020 4.131989 2.502056 3.094324 2.489815 3.673718 1.806336 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2760498 1.6802007 1.4645460</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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2080 NPrTT= 10043 LenC2= 2031 LenP2D= 7383.</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= 96 RedAO= T EigKep= 3.16D-03 NBF= 96</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16.</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">-730.634115061077</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.668108562444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033993501367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.753230161142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085121598698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.754542470320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001312309179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758582751481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004040281161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758636356212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053604731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758650893283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014537071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758662457046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011563763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758662782788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758662778945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758662802958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758662804002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758662804107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.758662804105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-730.758662804</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.286207453880e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.514298006529e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.602727102024e+02</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=11814943.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47574 IEndB=       47574 NGot=  2818572288 MDV=  2807683219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2807683219 LenY=  2807673562</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=   4656 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">-1.53886505e-01 1.47442137e-04 5.61060261e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">17 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024620688 0.000008417 -0.034718084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032912946 0.000011149 0.007521590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018001189 -0.000079489 0.029610874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002081521 0.004129264 0.001628830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002129317 -0.004057434 0.001583905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005366175 0.014299057 -0.001029760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005381230 -0.014297305 -0.001051679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004427834 0.000002520 0.002638758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002675538 -0.000213496 0.006236733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004701516 0.004312650 -0.001356468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004697115 -0.004287874 -0.001353225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002692592 0.000205442 0.006293530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007186856 0.000927383 -0.009269631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005742572 0.002219635 0.001267320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005758828 -0.002246084 0.001267604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007191416 -0.000933835 -0.009270297</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034718084</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010437547</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767307765516</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767466798876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159033360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767453287880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013510996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767487617794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034329915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767488271015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000653221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767593270435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104999420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767593623361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767593585083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767593645908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767593646598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767593646645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767593646645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767593646639</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">-730.767593647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.280825837881e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.497261162870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.521664341640e+02</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=11814318.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47574 IEndB=       47574 NGot=  2818572288 MDV=  2807683219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2807683219 LenY=  2807673562</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=   4656 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="96">O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="96">-100.680802 -18.760318 -9.970352 -9.943410 -9.943399 -9.913986 -9.913973 -9.159654 -6.984783 -6.972099 -6.972026 -0.930243 -0.778898 -0.700036 -0.698074 -0.586936 -0.583985 -0.499144 -0.457385 -0.427263 -0.415349 -0.393690 -0.390908 -0.355964 -0.354397 -0.325295 -0.313618 -0.306686 -0.258365 -0.252241 -0.251093 -0.202695 -0.031354 0.050369 0.090519 0.101980 0.103397 0.113254 0.131421 0.145321 0.147275 0.169619 0.171415 0.184875 0.190039 0.208080 0.209005 0.219788 0.263568 0.274017 0.302086 0.303384 0.318458 0.339757 0.349662 0.369330 0.370590 0.398353 0.420270 0.442072 0.466344 0.476953 0.552600 0.603194 0.680784 0.726914 0.745098 0.788401 0.850722 0.894102 0.904874 0.923015 0.981428 0.990665 1.016577 1.054268 1.103287 1.113659 1.136670 1.139044 1.172549 1.201647 1.260463 1.424906 1.689644 5.920203 5.924655 5.944089 8.684166 22.415451 22.545621 22.558058 22.631737 22.634756 41.521066 217.556900</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="96">137.017098 29.118409 15.959895 15.958681 15.960021 15.956336 15.957672 21.398081 20.480312 20.496769 20.496845 2.427345 2.018731 1.480290 2.477631 1.665522 1.517241 1.472010 0.996011 1.293680 1.155114 1.394458 1.396715 1.180441 1.500861 1.181780 1.783301 1.419239 1.987661 2.344766 2.305245 2.243132 2.390827 1.869643 1.031511 1.206097 1.273472 1.476466 1.341881 1.697227 1.082474 1.394947 1.291792 1.419661 1.277853 1.107464 1.643523 1.492625 1.142462 1.055959 1.533265 1.641365 2.145645 1.652220 1.313675 2.062437 1.603641 2.763414 2.307724 2.256148 1.602056 1.945862 1.780702 3.169689 2.557815 3.287754 3.198685 2.757005 2.877782 2.868313 3.018228 3.141423 3.056211 3.102668 2.791806 3.065079 2.564520 2.817748 2.750814 2.820253 2.783181 2.652003 2.806155 2.778120 5.220738 16.533937 16.521596 16.562271 34.760251 57.414098 57.411557 57.396344 57.366937 57.388896 105.847353 561.728364</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.280825837881D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT193.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T03:38:26.000+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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl O C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.029685 -0.218463 -0.435064 -0.375244 -0.375280 -0.312078 -0.312084 0.298980 0.218280 0.233081 0.233081 0.218296 0.202554 0.225531 0.225542 0.202553</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="27">-9.91399 -9.91397 -9.15965 -6.98478 -6.97210 -6.97203 -0.93024 -0.77890 -0.70004 -0.69807 -0.58694 -0.58399 -0.49914 -0.45739 -0.42726 -0.41535 -0.39369 -0.39091 -0.35596 -0.35440 -0.32530 -0.31362 -0.30669 -0.25836 -0.25224 -0.25109 -0.20269</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.03135 0.05037 0.09052 0.10198 0.10340 0.11325 0.13142 0.14532 0.14727 0.16962 0.17142 0.18488 0.19004 0.20808 0.20901 0.21979 0.26357 0.27402 0.30209 0.30338 0.31846 0.33976 0.34966 0.36933 0.37059 0.39835 0.42027 0.44207 0.46634 0.47695 0.55260 0.60319 0.68078 0.72691 0.74510 0.78840 0.85072 0.89410 0.90487 0.92301 0.98143 0.99067 1.01658 1.05427 1.10329 1.11366 1.13667 1.13904 1.17255 1.20165 1.26046 1.42491 1.68964 5.92020 5.92466 5.94409 8.68417 22.41545 22.54562 22.55806 22.63174 22.63476 41.52107 217.55690</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="96">O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="96">-100.68080 -18.76032 -9.97035 -9.94341 -9.94340 -9.91399 -9.91397 -9.15965 -6.98478 -6.97210 -6.97203 -0.93024 -0.77890 -0.70004 -0.69807 -0.58694 -0.58399 -0.49914 -0.45739 -0.42726 -0.41535 -0.39369 -0.39091 -0.35596 -0.35440 -0.32530 -0.31362 -0.30669 -0.25836 -0.25224 -0.25109 -0.20269 -0.03135 0.05037 0.09052 0.10198 0.10340 0.11325 0.13142 0.14532 0.14727 0.16962 0.17142 0.18488 0.19004 0.20808 0.20901 0.21979 0.26357 0.27402 0.30209 0.30338 0.31846 0.33976 0.34966 0.36933 0.37059 0.39835 0.42027 0.44207 0.46634 0.47695 0.55260 0.60319 0.68078 0.72691 0.74510 0.78840 0.85072 0.89410 0.90487 0.92301 0.98143 0.99067 1.01658 1.05427 1.10329 1.11366 1.13667 1.13904 1.17255 1.20165 1.26046 1.42491 1.68964 5.92020 5.92466 5.94409 8.68417 22.41545 22.54562 22.55806 22.63174 22.63476 41.52107 217.55690</array>
                        <matrix cols="96"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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-1.18241 -0.55241 1.29881 0.14660 0.89373 0.54407 0.14331 0.31214 0.10198 0.06781 -0.04537 -0.03171 -0.05440 0.13924 0.07861 0.01062 0.08476 0.03690 -0.00619</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   Cl 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="96">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="96">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="96">0.74382 1.22405 0.97393 1.01244 1.07647 0.93727 1.79653 1.80236 1.78868 0.22849 0.22790 0.22902 0.83625 0.91213 0.73777 0.88787 0.99035 0.69476 1.13242 0.85936 0.95007 0.89968 1.12243 0.93359 1.34424 0.37441 0.14473 0.48309 1.17459 0.81398 0.73246 0.72195 0.86354 0.90521 0.74086 0.16592 0.07739 0.16591 1.17428 0.81426 0.72729 0.59864 0.88642 0.87966 0.90343 0.08437 0.13822 0.15835 1.17428 0.81426 0.72729 0.59864 0.88644 0.87965 0.90343 0.08439 0.13819 0.15834 1.17442 0.81422 0.74467 0.60866 0.86409 0.78781 0.93026 0.12642 0.09264 0.15580 1.17442 0.81422 0.74467 0.60866 0.86404 0.78786 0.93026 0.12639 0.09266 0.15580 0.51514 0.19783 0.50817 0.27611 0.50889 0.25966 0.50889 0.25966 0.50816 0.27611 0.51090 0.28482 0.51679 0.26133 0.51679 0.26133 0.51090 0.28482</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl O C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.100103 -0.244011 -0.361793 -0.364922 -0.364919 -0.298987 -0.298986 0.287030 0.215726 0.231454 0.231454 0.215725 0.204284 0.221883 0.221883 0.204283</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">-1.25507838e-01 2.58543657e-05 7.17394819e-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">-0.3190 0.0001 1.8234</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8511</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.0102 -44.6306 -48.5984</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0015 -2.9809 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.2638 6.1158 2.1480 0.0015 -2.9809 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.7767 -0.0059 21.0515 19.0554 0.0003 13.2170 13.0695 -0.0013 6.5347 -0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-676.5836 -323.4893 -214.4383 0.0244 -45.3864 0.0130 0.0058 -36.7872 0.0058 -149.4023 -140.5261 -95.0183 0.0020 -14.7184 0.0050</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">-730.7675936</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.629E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.271E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.1439255,4.5469299,1.5969956,0.0011286,-2.2162226,0.0001656</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H9Cl1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1255078 0.0000259 0.7173948</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="-2.09749961"
                        y3="0.00021119"
                        z3="-1.01306277">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000327501 -0.000000585 -0.000913629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.001147051 -0.000000607 0.000064517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001802143 0.000005001 0.001747513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000492371 -0.000928530 -0.000461384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000489419 0.000923370 -0.000457734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000105224 -0.000540109 -0.000227999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000105573 0.000540831 -0.000228573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000072392 -0.000000137 -0.000229384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016269 0.000185216 -0.000139300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000170243 -0.000252991 0.000261293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000170770 0.000252414 0.000260554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017076 -0.000185036 -0.000141430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000512281 -0.000026605 0.000348530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000269517 -0.000073326 -0.000115846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000270316 0.000074519 -0.000115423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000512488 0.000026575 0.000348294</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.76562732"
                        y3="-0.0001999"
                        z3="-0.20044638"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.06020555"
                        y3="0.00012504"
                        z3="0.60789554"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20032254"
                        y3="1.27535705"
                        z3="0.65020222"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.20059997"
                        y3="-1.27527846"
                        z3="0.65026121"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94806156"
                        y3="1.21517721"
                        z3="-0.37812295"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94779423"
                        y3="-1.21540651"
                        z3="-0.37806838"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.84183621"
                        y3="0.00023015"
                        z3="1.38347648"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.23096357"
                        y3="1.34680968"
                        z3="1.66955498"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.82421227"
                        y3="2.17157565"
                        z3="0.47895433"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.82468685"
                        y3="-2.17137191"
                        z3="0.47907708"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.23067809"
                        y3="-1.34676722"
                        z3="1.66961948"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.5319662"
                        y3="1.24481727"
                        z3="-1.40840701"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.64937068"
                        y3="2.05485505"
                        z3="-0.24303548"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.64891744"
                        y3="-2.0552368"
                        z3="-0.24295061"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.53168392"
                        y3="-1.24499749"
                        z3="-1.40834775"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">111.50590000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)/rA:16ClOCCCCCHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000137202</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H9ClO)]</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="-2.0975"
                        y3="0.00021"
                        z3="-1.01306"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.76563"
                        y3="-0.0002"
                        z3="-0.20045"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.06021"
                        y3="0.00013"
                        z3="0.6079"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20032"
                        y3="1.27536"
                        z3="0.6502"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2006"
                        y3="-1.27528"
                        z3="0.65026"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94806"
                        y3="1.21518"
                        z3="-0.37812"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.94779"
                        y3="-1.21541"
                        z3="-0.37807"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.84184"
                        y3="0.00023"
                        z3="1.38348"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.23096"
                        y3="1.34681"
                        z3="1.66956"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.82421"
                        y3="2.17158"
                        z3="0.47895"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.82469"
                        y3="-2.17137"
                        z3="0.47908"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.23068"
                        y3="-1.34677"
                        z3="1.66962"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.53197"
                        y3="1.24482"
                        z3="-1.40841"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.64937"
                        y3="2.05485"
                        z3="-0.24304"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.64892"
                        y3="-2.05524"
                        z3="-0.24295"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.53168"
                        y3="-1.2450"
                        z3="-1.40835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 Cl 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">111.50590000000001</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/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)/rA:16ClOCCCCCHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;/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-11484.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=000137202-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">000137202</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.001930 0.000555 0.017054 0.006376</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.721014e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">386.2445419880</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">32</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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="-2.0975"
                                 y3="0.000211"
                                 z3="-1.013063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.765627"
                                 y3="-0.0002"
                                 z3="-0.200446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.060206"
                                 y3="0.000125"
                                 z3="0.607896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.200323"
                                 y3="1.275357"
                                 z3="0.650202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2006"
                                 y3="-1.275278"
                                 z3="0.650261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.948062"
                                 y3="1.215177"
                                 z3="-0.378123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.947794"
                                 y3="-1.215407"
                                 z3="-0.378068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.841836"
                                 y3="0.00023"
                                 z3="1.383476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.230964"
                                 y3="1.34681"
                                 z3="1.669555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.824212"
                                 y3="2.171576"
                                 z3="0.478954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.824687"
                                 y3="-2.171372"
                                 z3="0.479077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.230678"
                                 y3="-1.346767"
                                 z3="1.669619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.531966"
                                 y3="1.244817"
                                 z3="-1.408407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.649371"
                                 y3="2.054855"
                                 z3="-0.243035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.648917"
                                 y3="-2.055237"
                                 z3="-0.242951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.531684"
                                 y3="-1.244997"
                                 z3="-1.408348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">111.50590000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)/rA:16ClOCCCCCHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.947670 0.000000 1.924445 2.939175 0.000000 2.826965 2.493112 1.538637 0.000000 2.826968 2.493105 1.538626 2.550635 0.000000 3.339871 1.475508 2.545923 1.542680 2.929055 0.000000 3.339874 1.475510 2.545920 2.929064 1.542677 2.430584 0.000000 2.410138 3.939873 1.101122 2.204134 2.204128 3.516086 3.516084 0.000000 3.798883 2.768850 2.146579 1.109141 2.846147 2.173601 3.357315 2.488296 0.000000 2.926124 3.447530 2.188040 1.105338 3.506999 2.188661 3.917416 2.562901 1.791973 0.000000 2.926142 3.447530 2.188027 3.507001 1.105338 3.917416 2.188665 2.562886 3.861249 4.342948 0.000000 3.798887 2.768836 2.146568 2.846139 1.109145 3.357297 2.173599 2.488291 2.693577 3.861245 1.791971 0.000000 2.935887 2.128651 2.854776 2.185189 3.335513 1.111530 2.699484 3.870212 3.094326 2.502046 4.132003 4.035013 0.000000 4.342067 2.058781 3.505397 2.197011 3.912819 1.102335 3.347396 4.365266 2.484191 2.579439 4.950091 4.152345 1.806335 0.000000 4.342071 2.058787 3.505396 3.912834 2.197015 3.347399 1.102336 4.365268 4.152372 4.950097 2.579443 2.484201 3.673721 4.110092 0.000000 2.935882 2.128653 2.854765 3.335513 2.185184 2.699480 1.111530 3.870203 4.035020 4.131989 2.502056 3.094324 2.489814 3.673718 1.806336 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H9ClO</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="-1.946901"
                                 y3="-0.000001"
                                 z3="-0.527466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.999086"
                                 y3="0.000004"
                                 z3="-0.412198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.638809"
                                 y3="-0.000009"
                                 z3="0.884051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.214829"
                                 y3="1.275319"
                                 z3="0.773384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.214839"
                                 y3="-1.275316"
                                 z3="0.773381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.162845"
                                 y3="1.215293"
                                 z3="-0.442151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.162851"
                                 y3="-1.215291"
                                 z3="-0.442154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.270649"
                                 y3="-0.00001"
                                 z3="1.785853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.819899"
                                 y3="1.346797"
                                 z3="1.700193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.429627"
                                 y3="2.171472"
                                 z3="0.715428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.429609"
                                 y3="-2.171476"
                                 z3="0.715446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.819916"
                                 y3="-1.34678"
                                 z3="1.700191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.570778"
                                 y3="1.24491"
                                 z3="-1.382405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.876904"
                                 y3="2.055047"
                                 z3="-0.433426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.87691"
                                 y3="-2.055045"
                                 z3="-0.43344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.570777"
                                 y3="-1.244904"
                                 z3="-1.382404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">111.50590000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9ClO/c6-5-1-3-7-4-2-5/h5H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)/rA:16ClOCCCCCHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2760500 1.6802004 1.4645458</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= 2080 NPrTT= 10043 LenC2= 2031 LenP2D= 7383.</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= 96 RedAO= T EigKep= 3.16D-03 NBF= 96</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16.</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">-730.655199711510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.683361768680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028162057170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.760101938099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076740169419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.762106612987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002004674888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767551592139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005444979153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767631866090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080273951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767653343234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021477143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767653531161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767536120111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000117411050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767536353935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767536343791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767536363075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767536363915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767536363983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767536363994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.767536363994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-730.767536364</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.280828996397e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.497261808079e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.521668300870e+02</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=11814286.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47542 IEndB=       47542 NGot=   939524096 MDV=   928635059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   928635059 LenY=   928625402</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=   4656 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 939523836 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=11808479.</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= 4656 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 4.02D-15 1.96D-09 XBig12= 6.71D+01 4.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 4.02D-15 1.96D-09 XBig12= 1.17D+01 7.74D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 4.02D-15 1.96D-09 XBig12= 6.84D-02 5.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 4.02D-15 1.96D-09 XBig12= 1.58D-05 6.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 4 Test12= 4.02D-15 1.96D-09 XBig12= 1.51D-09 5.99D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.02D-15 1.96D-09 XBig12= 1.76D-13 6.89D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 219 with 51 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 62.36 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">65.675 0.000 62.465 5.748 0.000 58.931</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">108.449 0.000 92.741 20.143 0.000 100.025</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">PT277.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T03:40:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-100.68078 -18.76030 -9.97035 -9.94341 -9.94339 -9.91398 -9.91397 -9.15963 -6.98476 -6.97208 -6.97201 -0.93023 -0.77889 -0.70004 -0.69807 -0.58693 -0.58398 -0.49914 -0.45737 -0.42726 -0.41535 -0.39369 -0.39091 -0.35596 -0.35440 -0.32530 -0.31361 -0.30668 -0.25836 -0.25223 -0.25108 -0.20269</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="64">-0.03135 0.05037 0.09052 0.10198 0.10340 0.11325 0.13142 0.14532 0.14728 0.16961 0.17141 0.18488 0.19004 0.20808 0.20900 0.21979 0.26357 0.27401 0.30210 0.30338 0.31846 0.33976 0.34969 0.36934 0.37060 0.39835 0.42029 0.44207 0.46634 0.47696 0.55259 0.60324 0.68083 0.72704 0.74512 0.78844 0.85076 0.89416 0.90487 0.92302 0.98143 0.99065 1.01657 1.05430 1.10329 1.11367 1.13667 1.13904 1.17253 1.20164 1.26046 1.42491 1.68967 5.92024 5.92474 5.94412 8.68418 22.41545 22.54562 22.55806 22.63173 22.63475 41.52108 217.55692</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl O C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.100044 -0.244026 -0.361928 -0.365034 -0.365030 -0.298862 -0.298862 0.287097 0.215752 0.231481 0.231480 0.215751 0.204242 0.221870 0.221870 0.204242</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">Cl O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.100044 -0.244026 -0.074831 0.082199 0.082201 0.127250 0.127250</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">3.41048516e-03 -5.81872634e-06 7.28322235e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.56745274e+01 -4.85313232e-05 6.24649465e+01 5.74752094e+00 -3.70035032e-05 5.89313327e+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">-17.8116 -5.9033 -0.0026 -0.0019 0.0013 18.6794 130.3900 185.0379 282.5770</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">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="42">130.2737 185.0095 282.5747 323.7942 371.4445 465.6697 469.0087 526.3456 700.7951 783.9595 796.7327 847.3335 871.7398 1000.9666 1004.6297 1019.7426 1025.7833 1074.9801 1118.3245 1170.0037 1197.6165 1198.5260 1252.1080 1279.9099 1304.1539 1337.8500 1348.1231 1352.2328 1373.1628 1427.1804 1439.3220 1456.4006 1465.5111 2958.9680 2960.9190 2983.6036 2987.7171 3059.6952 3061.5673 3078.2454 3080.7516 3084.7566</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">6.3923 2.7649 3.4132 2.0724 1.9419 3.2308 5.7941 2.6102 2.4622 4.2110 1.5596 3.2827 2.6409 1.4729 2.1661 2.2293 3.3799 1.6134 1.9398 1.1035 1.2445 1.4778 1.2762 1.1816 1.4829 1.3187 1.5074 1.3417 1.2620 1.0872 1.0869 1.0778 1.0905 1.0674 1.0674 1.0618 1.0617 1.0982 1.0995 1.0898 1.0973 1.0985</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0639 0.0558 0.1606 0.1280 0.1579 0.4128 0.7509 0.4261 0.7125 1.5248 0.5833 1.3887 1.1824 0.8695 1.2881 1.3659 2.0954 1.0985 1.4293 0.8900 1.0517 1.2507 1.1788 1.1405 1.4860 1.3906 1.6142 1.4454 1.4021 1.3047 1.3267 1.3470 1.3800 5.5064 5.5138 5.5688 5.5839 6.0574 6.0718 6.0842 6.1362 6.1585</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">3.8441 4.9917 11.1085 0.0980 1.1856 0.0653 15.9859 15.3805 26.9540 6.9901 0.6965 10.8892 0.0134 4.2891 13.0558 22.8712 66.0257 9.8620 0.9783 1.3142 6.5115 29.4845 23.3703 1.1173 0.5201 4.4848 9.8050 3.5759 0.0387 11.9014 14.6317 4.1484 9.4982 35.9023 57.8331 6.1410 33.4402 35.3674 18.2437 28.0848 32.0993 23.2262</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">17 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.24 0.00 -0.11 -0.22 0.00 -0.22 -0.01 0.00 0.12 0.01 -0.02 0.18 0.01 0.02 0.18 -0.18 0.03 0.02 -0.18 -0.03 0.02 -0.13 0.00 0.04 0.14 -0.13 0.10 0.04 0.02 0.34 0.04 -0.02 0.34 0.14 0.13 0.10 -0.34 0.14 0.13 -0.14 -0.01 -0.03 -0.14 0.01 -0.03 -0.34 -0.14 0.13 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 -0.02 -0.07 0.01 0.02 -0.07 -0.01 -0.18 -0.06 -0.11 0.18 -0.06 0.11 0.00 -0.12 0.00 0.11 -0.11 -0.07 -0.03 -0.07 0.12 0.03 -0.07 -0.12 -0.11 -0.11 0.07 -0.31 -0.30 -0.03 -0.30 0.04 -0.32 0.30 0.04 0.32 0.31 -0.30 0.03 0.14 0.00 0.05 -0.05 0.00 0.22 0.06 0.00 0.05 -0.07 0.08 -0.09 -0.07 -0.08 -0.09 -0.09 -0.04 -0.10 -0.09 0.04 -0.10 0.10 0.00 0.08 -0.04 0.30 -0.13 -0.20 -0.03 -0.21 -0.20 0.03 -0.21 -0.04 -0.30 -0.13 -0.09 -0.31 -0.11 -0.16 0.01 -0.28 -0.16 -0.01 -0.28 -0.09 0.31 -0.11 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 -0.16 -0.01 -0.07 0.16 -0.01 0.07 0.01 -0.03 0.04 -0.01 -0.03 -0.04 0.00 -0.14 0.00 -0.31 0.27 0.01 -0.30 -0.13 -0.34 0.30 -0.13 0.34 0.31 0.27 -0.01 0.12 0.05 -0.03 0.02 -0.05 0.18 -0.02 -0.05 -0.18 -0.12 0.05 0.03 -0.05 0.00 -0.05 0.07 0.00 0.10 -0.01 0.00 0.02 0.08 -0.06 0.05 0.08 0.06 0.05 -0.05 -0.08 -0.05 -0.05 0.08 -0.05 -0.06 0.00 -0.02 0.22 -0.25 -0.02 0.20 0.03 0.24 0.20 -0.03 0.24 0.22 0.25 -0.02 -0.17 -0.34 0.02 -0.17 0.02 -0.28 -0.17 -0.02 -0.28 -0.17 0.34 0.02 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 -0.05 0.16 0.15 0.05 0.16 -0.15 -0.08 -0.12 0.12 0.08 -0.12 -0.12 0.00 -0.08 0.00 -0.16 0.25 0.21 -0.01 0.17 -0.05 0.01 0.17 0.05 0.16 0.25 -0.21 -0.26 -0.27 0.23 -0.09 -0.12 -0.15 0.09 -0.12 0.15 0.26 -0.27 -0.23 0.10 0.00 0.07 0.28 0.00 -0.19 -0.29 0.00 0.07 -0.14 -0.15 -0.02 -0.14 0.15 -0.02 0.00 -0.18 0.02 0.00 0.18 0.02 -0.25 0.00 0.10 -0.26 -0.04 0.05 -0.01 -0.07 -0.27 -0.01 0.07 -0.27 -0.26 0.04 0.05 0.00 -0.29 0.01 -0.23 0.02 0.04 -0.23 -0.02 0.04 -0.01 0.29 0.02 0.07 0.00 0.08 -0.08 0.00 0.09 -0.13 0.00 -0.22 -0.01 -0.09 -0.06 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               <property>
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   </module>
</module>
