<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000022678</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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="-5.7933"
                        y3="0.2487"
                        z3="0.1345"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9734"
                        y3="-0.6010"
                        z3="0.1690"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.1526"
                        y3="1.2082"
                        z3="-0.6364"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.7381"
                        y3="-0.3427"
                        z3="-0.2984"/>
                  <atom elementType="C" id="a5" x3="2.0020" y3="0.9742" z3="0.4444"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8677"
                        y3="-1.3496"
                        z3="-0.0436"/>
                  <atom elementType="C" id="a7" x3="3.3697" y3="1.5552" z3="0.0930"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.2340"
                        y3="-0.7647"
                        z3="-0.3941"/>
                  <atom elementType="C" id="a9" x3="4.4890" y3="0.5484" z3="0.3393"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3887"
                        y3="-0.9311"
                        z3="0.1097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7557"
                        y3="-0.0022"
                        z3="-0.2520"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1147"
                        y3="0.1168"
                        z3="-0.0858"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.2994"
                        y3="-0.6603"
                        z3="0.4204"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7135"
                        y3="-0.1311"
                        z3="-1.3764"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.9431"
                        y3="0.8138"
                        z3="1.5284"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2564"
                        y3="1.7330"
                        z3="0.1890"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7013"
                        y3="-2.2571"
                        z3="-0.6362"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8657"
                        y3="-1.6539"
                        z3="1.0109"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.3776"
                        y3="1.8588"
                        z3="-0.9612"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5503"
                        y3="2.4584"
                        z3="0.6867"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.0192"
                        y3="-1.4862"
                        z3="-0.1416"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2915"
                        y3="-0.5957"
                        z3="-1.4764"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.4454"
                        y3="0.9730"
                        z3="0.0140"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5748"
                        y3="0.3544"
                        z3="1.4155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3655"
                        y3="-1.1429"
                        z3="1.1865"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2326"
                        y3="-1.8987"
                        z3="-0.3843"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.6686"
                        y3="0.9606"
                        z3="0.2586"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7836"
                        y3="0.1630"
                        z3="-1.3354"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.2038"
                        y3="-0.8240"
                        z3="1.4965"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.3736"
                        y3="-1.6118"
                        z3="-0.1116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.55879999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H17ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h9H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,10,11,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:10.3,12.1/rA:30ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32384.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=000022678.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000022678</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 11 12 12 5 6 10 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 11 25 26 27 28 13 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7719 1.4208 1.3721 1.223 1.5348 1.5345 1.5276 1.0988 1.527 1.0974 1.094 1.527 1.0965 1.0975 1.5255 1.0971 1.0958 1.5255 1.0958 1.0969 1.0958 1.0969 1.5177 1.0977 1.0976 1.0933 1.0963 1.5045 1.0927 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 5 5 5 6 6 10 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 4 4 4 11 11 25 2 2 2 10 10 27 2 2 3 1 1 1 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">12 6 10 14 10 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 3 13 13 12 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.9371 110.8592 110.6758 108.265 110.6799 107.802 108.4498 111.6604 110.0857 111.404 109.3302 107.0258 107.1814 111.6666 109.9743 109.8842 109.192 109.1697 106.828 111.6492 109.4437 109.6662 109.4208 109.607 106.9375 111.6492 109.6359 109.414 109.6444 109.4494 106.9312 111.5813 109.6775 109.4221 109.676 109.4221 106.9486 111.5098 110.7968 110.179 109.6305 108.9698 105.57 108.5236 107.5206 109.5443 111.5692 110.3007 109.3214 125.1846 108.8008 126.0145 110.1581 108.0304 108.1145 109.8668 109.8428 110.7925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">12 12 12 11 11 6 6 6 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">11 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">10 27 28 3 13 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 11 25 26 11 25 26 11 25 26 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 2 27 28 2 27 28 2 27 28 1 29 30 1 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">179.9993 59.1791 -59.5222 0.006 179.923 54.616 -67.0151 174.2238 177.8277 56.1966 -62.5645 -63.4372 174.9317 56.1705 -54.6153 -175.9984 66.6779 -177.8246 60.7922 -56.5314 63.7192 -57.664 -174.9876 61.927 -60.4815 -176.9356 -174.7577 62.8338 -53.6203 -56.696 -179.1045 64.4414 -54.7827 66.5155 -176.468 67.2841 -171.4177 -54.4012 -176.9426 -55.6444 61.3721 54.7822 176.4939 -66.5319 176.6176 -61.6707 55.3035 -66.9246 54.7871 171.7613 54.4677 176.2028 -66.7733 -66.8438 54.8913 171.9153 176.1872 -62.0777 54.9462 -54.4635 -176.1995 66.7774 -176.1703 62.0938 -54.9294 66.8301 -54.9059 -171.929 -179.274 -60.9893 60.7178 -56.1976 62.087 -176.2059 58.8866 177.1713 -61.1216 179.0156 60.119 -61.9992 -1.0683 -119.9649 117.9169</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6786 NPrTT= 33219 LenC2= 5971 LenP2D= 19754.</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= 172 RedAO= T EigKep= 1.55D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 10 out of a maximum of 180</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="84">0.00105 0.00358 0.00544 0.00569 0.00600 0.00682 0.01412 0.01885 0.01955 0.02067 0.03570 0.03631 0.03711 0.03940 0.04197 0.04350 0.04607 0.04833 0.04841 0.04891 0.04959 0.05257 0.05512 0.05535 0.05642 0.06042 0.06499 0.07169 0.07378 0.08098 0.08139 0.08196 0.08261 0.08329 0.08406 0.08522 0.08684 0.10966 0.12074 0.12142 0.12244 0.13516 0.14188 0.15712 0.16042 0.16423 0.17678 0.20770 0.21042 0.22025 0.22620 0.23437 0.24904 0.25830 0.27676 0.28153 0.28340 0.28514 0.29546 0.29647 0.30021 0.30938 0.31058 0.32561 0.33834 0.33944 0.33962 0.33979 0.34000 0.34018 0.34028 0.34043 0.34069 0.34136 0.34154 0.34167 0.34306 0.34414 0.34497 0.34530 0.35607 0.37710 0.50375 0.95851</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18872079D-08.</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">0.00147187 0.00000243 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000209 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">3.50891 2.83538 2.63685 2.35150 2.93518 2.93283 2.93073 2.10450 2.92519 2.09987 2.09355 2.92141 2.09460 2.09934 2.92303 2.09756 2.09254 2.92362 2.09257 2.09751 2.09243 2.09752 2.88827 2.09355 2.09336 2.08607 2.09028 2.88538 2.07894 2.07937 2.02698 1.92173 1.97228 1.87998 1.92083 1.87693 1.88893 1.95415 1.89558 1.93095 1.90794 1.90940 1.86344 1.95844 1.91417 1.89854 1.92177 1.90575 1.86251 1.94751 1.90467 1.91748 1.90468 1.92523 1.86215 1.94140 1.92033 1.90708 1.92497 1.90501 1.86326 1.93684 1.92371 1.90574 1.92580 1.90538 1.86478 1.97613 1.91520 1.90417 1.91072 1.88862 1.86557 1.86208 1.88199 1.88656 1.97926 1.95829 1.89198 2.17385 1.86932 2.24001 1.96084 1.87744 1.87609 1.92062 1.91918 1.90829 -3.13166 1.01974 -1.02224 -0.00866 3.12887 0.95074 -1.15774 3.08557 3.10648 0.99799 -1.04188 -1.09114 3.08356 1.04369 -0.95773 -3.09940 1.15275 3.14004 0.99836 -1.03267 1.08605 -1.05562 -3.08666 1.12348 -1.01700 -3.05550 -3.00347 1.13923 -0.89927 -0.95693 -3.09741 1.14727 -0.96542 1.14085 -3.10637 1.13588 -3.04103 -1.00506 -3.11250 -1.00623 1.02974 0.97326 3.11171 -1.13112 3.11064 -1.03410 1.00625 -1.13305 1.00540 3.04575 0.96050 3.09923 -1.14059 -1.14577 0.99297 3.03633 3.09700 -1.04745 0.99592 -0.96155 -3.09907 1.13975 -3.09732 1.04834 -0.99602 1.14405 -0.99347 -3.03783 3.00367 -1.21025 0.94073 -1.13655 0.93272 3.08369 0.89068 2.95994 -1.17227 3.12160 1.03021 -1.07288 -0.02426 -2.11566 2.06444</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00003 -0.00017 0.00003 0.00007 -0.00007 0.00007 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00004 0.00003 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00010 0.00001 -0.00010 0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00004 0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00007 -0.00006 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00010 0.00003 0.00002 0.00005 -0.00002 0.00002 -0.00004 -0.00001 0.00003 0.00005 -0.00003 0.00001 0.00011 -0.00002 -0.00010 -0.00008 -0.00001 0.00011 -0.00004 0.00007 0.00005 0.00001 0.00012 -0.00020 -0.00006 -0.00001 0.00007 -0.00005 0.00005 -0.00001 0.00003 0.00000 -0.00001 -0.00012 -0.00015 0.00003 -0.00005 -0.00017 -0.00009 -0.00013 -0.00010 -0.00013 -0.00018 -0.00015 -0.00011 -0.00016 -0.00012 -0.00005 -0.00015 -0.00015 -0.00012 -0.00022 -0.00022 -0.00003 -0.00013 -0.00013 -0.00108 -0.00103 -0.00109 -0.00106 -0.00101 -0.00107 -0.00112 -0.00108 -0.00114 0.00003 -0.00001 -0.00003 0.00006 0.00002 0.00000 0.00007 0.00003 0.00001 0.00013 0.00015 0.00020 0.00020 0.00022 0.00028 0.00022 0.00024 0.00030 0.00011 0.00014 0.00016 0.00015 0.00018 0.00020 0.00015 0.00017 0.00019 -0.00015 -0.00014 -0.00016 -0.00015 -0.00015 -0.00017 -0.00020 -0.00020 -0.00021 -0.00042 -0.00035 -0.00052 -0.00043 -0.00037 -0.00053 -0.00036 -0.00029 -0.00046 -0.00098 -0.00102 -0.00103 -0.00111 -0.00115 -0.00116</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00004 -0.00004 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00010 0.00008 0.00002 0.00003 -0.00020 -0.00021 -0.00019 -0.00024 -0.00038 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00000 -0.00024 -0.00026 -0.00021 -0.00021 -0.00023 -0.00018 -0.00026 -0.00028 -0.00023 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00010 -0.00012 -0.00011 -0.00008 -0.00011 -0.00009 -0.00010 -0.00012 -0.00011 -0.00141 -0.00144 -0.00153 -0.00156 -0.00158 -0.00168</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00008 -0.00021 0.00007 0.00004 -0.00007 0.00006 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00009 -0.00002 0.00003 0.00003 0.00002 0.00014 0.00002 -0.00011 -0.00002 -0.00006 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00006 0.00009 -0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00011 0.00004 0.00003 0.00005 -0.00002 0.00002 -0.00005 -0.00002 0.00002 0.00007 -0.00002 0.00001 0.00012 -0.00002 -0.00012 -0.00007 0.00002 0.00008 -0.00003 0.00004 0.00005 0.00003 0.00012 -0.00020 -0.00008 0.00000 0.00008 -0.00006 0.00003 -0.00011 0.00010 0.00002 0.00002 -0.00032 -0.00036 -0.00017 -0.00029 -0.00055 -0.00009 -0.00014 -0.00013 -0.00012 -0.00017 -0.00015 -0.00010 -0.00015 -0.00013 -0.00006 -0.00017 -0.00016 -0.00017 -0.00028 -0.00027 -0.00003 -0.00014 -0.00013 -0.00131 -0.00129 -0.00130 -0.00126 -0.00124 -0.00125 -0.00138 -0.00136 -0.00137 0.00004 -0.00002 -0.00004 0.00010 0.00005 0.00003 0.00009 0.00003 0.00001 0.00014 0.00016 0.00021 0.00020 0.00022 0.00027 0.00025 0.00027 0.00032 0.00011 0.00015 0.00016 0.00016 0.00020 0.00021 0.00017 0.00021 0.00021 -0.00016 -0.00015 -0.00019 -0.00017 -0.00016 -0.00019 -0.00021 -0.00020 -0.00023 -0.00052 -0.00048 -0.00063 -0.00052 -0.00047 -0.00063 -0.00046 -0.00041 -0.00057 -0.00239 -0.00246 -0.00256 -0.00267 -0.00274 -0.00284</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">3.50899 2.83517 2.63691 2.35155 2.93511 2.93290 2.93071 2.10450 2.92517 2.09989 2.09356 2.92139 2.09459 2.09935 2.92302 2.09757 2.09253 2.92364 2.09256 2.09752 2.09242 2.09752 2.88826 2.09355 2.09334 2.08611 2.09031 2.88529 2.07892 2.07940 2.02701 1.92175 1.97241 1.88001 1.92072 1.87691 1.88886 1.95412 1.89563 1.93094 1.90797 1.90940 1.86341 1.95843 1.91417 1.89848 1.92186 1.90571 1.86253 1.94756 1.90463 1.91748 1.90463 1.92526 1.86215 1.94129 1.92036 1.90711 1.92502 1.90499 1.86327 1.93679 1.92369 1.90576 1.92587 1.90535 1.86479 1.97626 1.91518 1.90405 1.91065 1.88864 1.86564 1.86206 1.88203 1.88661 1.97928 1.95841 1.89178 2.17377 1.86932 2.24009 1.96078 1.87747 1.87597 1.92072 1.91921 1.90831 -3.13198 1.01939 -1.02240 -0.00895 3.12831 0.95065 -1.15789 3.08545 3.10636 0.99782 -1.04203 -1.09124 3.08341 1.04356 -0.95779 -3.09957 1.15259 3.13986 0.99808 -1.03295 1.08602 -1.05576 -3.08679 1.12217 -1.01829 -3.05680 -3.00473 1.13799 -0.90052 -0.95831 -3.09877 1.14590 -0.96538 1.14083 -3.10640 1.13599 -3.04098 -1.00504 -3.11242 -1.00620 1.02975 0.97341 3.11188 -1.13091 3.11084 -1.03388 1.00653 -1.13279 1.00567 3.04608 0.96061 3.09938 -1.14043 -1.14560 0.99317 3.03654 3.09717 -1.04724 0.99613 -0.96172 -3.09923 1.13956 -3.09749 1.04818 -0.99621 1.14384 -0.99367 -3.03806 3.00315 -1.21073 0.94009 -1.13706 0.93224 3.08307 0.89022 2.95952 -1.17284 3.11921 1.02775 -1.07544 -0.02693 -2.11839 2.06161</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">0.000025 0.000005 0.008407 0.001472</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">-6.948810e-08</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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 11 12 12 5 6 10 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 11 25 26 27 28 13 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8568 1.5004 1.3954 1.2444 1.5532 1.552 1.5509 1.1137 1.5479 1.1112 1.1079 1.5459 1.1084 1.1109 1.5468 1.11 1.1073 1.5471 1.1073 1.11 1.1073 1.11 1.5284 1.1079 1.1078 1.1039 1.1061 1.5269 1.1001 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 5 5 5 6 6 10 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 4 4 4 11 11 25 2 2 2 10 10 27 2 2 3 1 1 1 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">12 6 10 14 10 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 3 13 13 12 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">116.1373 110.1069 113.0032 107.7151 110.0553 107.5402 108.2275 111.9646 108.6087 110.6356 109.3167 109.4005 106.767 112.2103 109.6737 108.7782 110.1094 109.1917 106.7142 111.5844 109.1294 109.8633 109.1302 110.3074 106.6931 111.234 110.0267 109.2679 110.2929 109.1489 106.7567 110.9727 110.2203 109.1911 110.3404 109.1701 106.8442 113.2241 109.7328 109.1009 109.4763 108.21 106.889 106.6895 107.8302 108.0918 113.4031 112.202 108.4024 124.5527 107.104 128.3429 112.3477 107.5695 107.4919 110.0433 109.9611 109.3372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">12 12 12 11 11 6 6 6 10 10 10 14 14 14 5 5 5 10 10 10 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 25 25 25 26 26 26 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">10 27 28 3 13 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 11 25 26 11 25 26 11 25 26 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 2 27 28 2 27 28 2 27 28 1 29 30 1 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-179.4308 58.4271 -58.5699 -0.496 179.2709 54.4734 -66.3338 176.7903 177.9879 57.1807 -59.6952 -62.5176 176.6752 59.7993 -54.8737 -177.5827 66.0476 179.9108 57.2019 -59.1679 62.2262 -60.4828 -176.8525 64.3709 -58.2697 -175.0674 -172.086 65.2733 -51.5244 -54.8279 -177.4686 65.7337 -55.3145 65.3659 -177.9818 65.0814 -174.2382 -57.5859 -178.3331 -57.6528 58.9995 55.7639 178.2881 -64.8084 178.2263 -59.2495 57.654 -64.9188 57.6054 174.5089 55.0323 177.5728 -65.351 -65.6476 56.8929 173.9691 177.4452 -60.0144 57.0618 -55.093 -177.5639 65.3028 -177.4635 60.0656 -57.0677 65.5494 -56.9215 -174.0549 172.0979 -69.3422 53.8997 -65.1192 53.4407 176.6826 51.032 169.5919 -67.1662 178.8546 59.0267 -61.4714 -1.3902 -121.2181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.7933"
                                 y3="0.2487"
                                 z3="0.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.9734"
                                 y3="-0.6010"
                                 z3="0.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.1526"
                                 y3="1.2082"
                                 z3="-0.6364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.7381"
                                 y3="-0.3427"
                                 z3="-0.2984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.0020" y3="0.9742" z3="0.4444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8677"
                                 y3="-1.3496"
                                 z3="-0.0436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.3697" y3="1.5552" z3="0.0930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.2340"
                                 y3="-0.7647"
                                 z3="-0.3941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="4.4890" y3="0.5484" z3="0.3393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3887"
                                 y3="-0.9311"
                                 z3="0.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.7557"
                                 y3="-0.0022"
                                 z3="-0.2520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1147"
                                 y3="0.1168"
                                 z3="-0.0858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.2994"
                                 y3="-0.6603"
                                 z3="0.4204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.7135"
                                 y3="-0.1311"
                                 z3="-1.3764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.9431"
                                 y3="0.8138"
                                 z3="1.5284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.2564"
                                 y3="1.7330"
                                 z3="0.1890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.7013"
                                 y3="-2.2571"
                                 z3="-0.6362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.8657"
                                 y3="-1.6539"
                                 z3="1.0109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.3776"
                                 y3="1.8588"
                                 z3="-0.9612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.5503"
                                 y3="2.4584"
                                 z3="0.6867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.0192"
                                 y3="-1.4862"
                                 z3="-0.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.2915"
                                 y3="-0.5957"
                                 z3="-1.4764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.4454"
                                 y3="0.9730"
                                 z3="0.0140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.5748"
                                 y3="0.3544"
                                 z3="1.4155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3655"
                                 y3="-1.1429"
                                 z3="1.1865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.2326"
                                 y3="-1.8987"
                                 z3="-0.3843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.6686"
                                 y3="0.9606"
                                 z3="0.2586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7836"
                                 y3="0.1630"
                                 z3="-1.3354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.2038"
                                 y3="-0.8240"
                                 z3="1.4965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.3736"
                                 y3="-1.6118"
                                 z3="-0.1116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.55879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h9H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,10,11,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:10.3,12.1/rA:30ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.913415 0.000000 2.913456 2.304861 0.000000 7.566977 3.749722 5.141836 0.000000 7.835119 4.284963 5.271886 1.534803 0.000000 8.809041 4.903249 6.567935 1.534525 2.527376 0.000000 9.255768 5.762264 6.572125 2.533246 1.526973 2.951021 0.000000 10.092232 6.235038 7.649373 2.533132 2.951047 1.527002 2.523136 0.000000 10.288705 6.566029 7.731842 2.961110 2.525375 2.525397 1.525497 1.525494 0.000000 6.293621 2.385791 4.204055 1.527626 2.518914 2.518747 3.881794 3.881731 4.365100 0.000000 5.058631 1.420773 2.712556 2.517366 3.007198 3.871427 4.423058 5.049624 5.306569 1.517674 0.000000 2.690879 1.372124 1.223009 4.879140 5.215061 6.159644 6.644427 7.407799 7.627794 3.661984 2.367840 0.000000 1.771936 2.340298 2.433777 6.088428 6.509978 7.215106 7.989413 8.572819 8.871500 4.706182 3.666473 1.504539 0.000000 7.666754 4.025208 5.101005 1.098847 2.149473 2.143193 2.783117 2.778360 3.332979 2.145597 2.716218 5.003860 6.297897 0.000000 7.881255 4.380479 5.550502 2.171800 1.097385 2.829553 2.155281 3.381699 2.822411 2.733779 3.334547 5.354698 6.509181 3.063236 0.000000 7.204470 3.984917 4.516191 2.185892 1.094041 3.486089 2.122938 3.929963 3.446095 2.802966 2.693315 4.668419 6.053788 2.476749 1.763655 0.000000 8.889952 5.024324 6.802680 2.169514 3.478220 1.096549 3.938543 2.152914 3.466742 2.768169 4.145242 6.305886 7.257822 2.458357 3.832856 4.323146 0.000000 8.908773 5.023374 6.864776 2.169100 2.823793 1.097530 3.375630 2.153357 2.817139 2.733154 4.175831 6.332718 7.257726 3.057071 2.684872 3.838809 1.761765 0.000000 9.375414 5.996763 6.570562 2.823804 2.156503 3.375769 1.097075 2.817406 2.154915 4.226570 4.588077 6.778706 8.197012 2.627037 3.057437 2.416252 4.183735 4.060823 0.000000 9.617201 6.335551 6.945679 3.478599 2.158423 3.937022 1.095840 3.467556 2.156373 4.670905 5.047509 7.106481 8.450739 3.786255 2.448726 2.456804 4.970594 4.181482 1.762078 0.000000 10.954281 7.055247 8.618755 3.478189 3.937062 2.158058 3.467853 1.095836 2.156844 4.670419 5.963549 8.290540 9.371993 3.780037 4.188232 4.962984 2.492303 2.448253 3.815183 4.289944 0.000000 10.247497 6.477371 7.705471 2.823392 3.375777 2.156035 2.817641 1.096923 2.155165 4.226116 5.227392 7.569229 8.798044 2.621438 4.065771 4.172317 2.448453 3.056036 2.669310 3.815220 1.761882 0.000000 11.262660 7.585519 8.625772 3.946230 3.470194 3.470205 2.157250 2.157229 1.095813 5.404162 6.282946 8.603392 9.889083 4.132714 3.819013 4.260979 4.287936 3.814350 2.451827 2.500068 2.500704 2.452264 0.000000 10.447470 6.733905 8.040645 3.386778 2.818951 2.819003 2.154807 2.154804 1.096907 4.569580 5.596602 7.838288 8.987284 4.027090 2.673881 3.796922 3.813057 2.667957 3.056994 2.451034 2.451502 3.057128 1.762048 0.000000 6.401099 2.607569 4.607349 2.174691 2.776861 2.795868 4.183384 4.196025 4.536683 1.097677 2.151178 3.913743 4.751958 3.067458 2.536610 3.171673 3.165381 2.557920 4.763986 4.833437 4.851662 4.775347 5.626471 4.473539 0.000000 6.418096 2.618511 4.601735 2.166805 3.474345 2.713179 4.690270 4.158997 4.962745 1.097567 2.142651 3.918643 4.766571 2.510326 3.733884 3.816554 2.507266 2.989937 4.933827 5.580188 4.810468 4.400586 5.964779 5.212527 1.748230 0.000000 5.175399 2.036940 2.651902 2.793035 2.677090 4.234828 4.085198 5.238145 5.174675 2.172230 1.093290 2.610367 3.979473 3.088597 2.907734 2.075348 4.744522 4.460139 4.320464 4.497309 6.204680 5.480409 6.118903 5.403623 2.520927 3.066118 0.000000 5.221594 2.064592 2.682015 2.773098 3.403719 4.157968 4.607434 5.188736 5.545581 2.158624 1.096278 2.645309 4.015160 2.514694 4.007466 2.991704 4.300034 4.703577 4.509030 5.304756 6.149594 5.133434 6.424751 6.026320 3.063623 2.487541 1.786121 0.000000 2.352071 2.605124 3.127958 6.225712 6.546174 7.256327 8.061533 8.647217 8.876225 4.798514 3.952468 2.138906 1.092670 6.614235 6.361430 6.169408 7.367672 7.134590 8.409241 8.459078 9.390719 9.003354 9.926433 8.857709 4.590893 4.937007 4.149076 4.548801 0.000000 2.353205 2.619430 3.117476 6.244869 6.902522 7.246365 8.368420 8.653795 9.133206 4.815789 3.962288 2.138587 1.092649 6.391008 6.962315 6.555528 7.123611 7.325930 8.535103 8.943825 9.393688 8.830577 10.154296 9.288264 4.935990 4.623176 4.525629 4.187565 1.798735 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6673880 0.1902443 0.1819852</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.95205 -9.90045 -9.89562 -9.88658 -9.88625 -9.88447 -9.88418 -9.88299 -9.17575 -7.00191 -6.98712 -6.98707 -1.04195 -0.96227 -0.80633 -0.76940 -0.72704 -0.68420 -0.67452 -0.63982 -0.58352 -0.55138 -0.52606 -0.51950 -0.49739 -0.47183 -0.46733 -0.43592 -0.42660 -0.42058 -0.39630 -0.39394 -0.39020 -0.38003 -0.37304 -0.36047 -0.33723 -0.33142 -0.32502 -0.31669 -0.30477 -0.30039 -0.29227 -0.27434 -0.27002 -0.26036 -0.25803 -0.25655 -0.25321 -0.24112</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.05053 -0.00104 0.07088 0.08500 0.08906 0.09458 0.10113 0.10715 0.11175 0.11761 0.13189 0.14033 0.14540 0.15410 0.16121 0.16939 0.17420 0.18105 0.18786 0.18883 0.19898 0.20092 0.20717 0.20925 0.21790 0.22065 0.22575 0.23532 0.24957 0.25079 0.26003 0.26797 0.27607 0.28686 0.29296 0.30216 0.30831 0.32083 0.33827 0.34071 0.34831 0.35442 0.37282 0.37370 0.38477 0.38898 0.42400 0.43833 0.46811 0.47680 0.48392 0.49615 0.50198 0.50950 0.52292 0.52896 0.53995 0.55722 0.59639 0.60908 0.64694 0.65851 0.69773 0.70875 0.73414 0.74290 0.75795 0.78601 0.83615 0.84244 0.86449 0.86940 0.90468 0.92814 0.95371 0.96274 0.97238 0.97897 1.00943 1.02005 1.04832 1.06633 1.08151 1.10873 1.12461 1.13642 1.14976 1.16904 1.17525 1.19058 1.20112 1.21265 1.25354 1.28357 1.34126 1.40587 1.43569 1.51468 1.63460 1.74306 5.89672 5.90653 5.91576 8.68329 22.37290 22.45985 22.53887 22.57441 22.60180 22.60922 22.67050 22.69001 22.69253 22.70149 41.50585 41.52423 217.56511</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-100.69530 -18.81592 -18.77241 -10.03944 -9.96524 -9.95205 -9.90045 -9.89562 -9.88658 -9.88625 -9.88447 -9.88418 -9.88299 -9.17575 -7.00191 -6.98712 -6.98707 -1.04195 -0.96227 -0.80633 -0.76940 -0.72704 -0.68420 -0.67452 -0.63982 -0.58352 -0.55138 -0.52606 -0.51950 -0.49739 -0.47183 -0.46733 -0.43592 -0.42660 -0.42058 -0.39630 -0.39394 -0.39020 -0.38003 -0.37304 -0.36047 -0.33723 -0.33142 -0.32502 -0.31669 -0.30477 -0.30039 -0.29227 -0.27434 -0.27002 -0.26036 -0.25803 -0.25655 -0.25321 -0.24112 -0.05053 -0.00104 0.07088 0.08500 0.08906 0.09458 0.10113 0.10715 0.11175 0.11761 0.13189 0.14033 0.14540 0.15410 0.16121 0.16939 0.17420 0.18105 0.18786 0.18883 0.19898 0.20092 0.20717 0.20925 0.21790 0.22065 0.22575 0.23532 0.24957 0.25079 0.26003 0.26797 0.27607 0.28686 0.29296 0.30216 0.30831 0.32083 0.33827 0.34071 0.34831 0.35442 0.37282 0.37370 0.38477 0.38898 0.42400 0.43833 0.46811 0.47680 0.48392 0.49615 0.50198 0.50950 0.52292 0.52896 0.53995 0.55722 0.59639 0.60908 0.64694 0.65851 0.69773 0.70875 0.73414 0.74290 0.75795 0.78601 0.83615 0.84244 0.86449 0.86940 0.90468 0.92814 0.95371 0.96274 0.97238 0.97897 1.00943 1.02005 1.04832 1.06633 1.08151 1.10873 1.12461 1.13642 1.14976 1.16904 1.17525 1.19058 1.20112 1.21265 1.25354 1.28357 1.34126 1.40587 1.43569 1.51468 1.63460 1.74306 5.89672 5.90653 5.91576 8.68329 22.37290 22.45985 22.53887 22.57441 22.60180 22.60922 22.67050 22.69001 22.69253 22.70149 41.50585 41.52423 217.56511</array>
                     <matrix cols="172"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">0.74382 1.22405 0.97378 1.01200 1.08618 0.91526 1.78774 1.79774 1.80299 0.22849 0.22765 0.22739 0.73346 0.86096 0.92574 0.63947 0.83239 0.95351 1.13229 0.85936 0.94672 0.87368 0.99676 1.21560 1.24893 0.12301 0.39424 0.43955 1.13251 0.85916 0.97911 0.84301 1.31514 1.05525 1.01898 0.42564 0.23415 0.33309 1.17428 0.81414 0.72358 0.53340 0.86484 0.87042 0.90214 -0.00592 -0.02063 0.09508 1.17424 0.81420 0.72305 0.62210 0.89213 0.88880 0.90215 0.12226 0.13403 0.19951 1.17426 0.81418 0.72347 0.62260 0.86969 0.89220 0.91667 0.07205 0.16449 0.22379 1.17425 0.81422 0.72314 0.61400 0.86421 0.89793 0.91709 0.06018 0.15046 0.20798 1.17425 0.81422 0.72381 0.60890 0.88568 0.88707 0.90623 0.12199 0.10546 0.18813 1.17425 0.81426 0.72509 0.60192 0.89938 0.87241 0.90674 0.14202 0.07214 0.18333 1.17423 0.81412 0.72325 0.64424 0.87067 0.89508 0.92529 0.07514 0.14873 0.21185 1.17431 0.81415 0.74723 0.60483 0.74798 0.92290 0.95787 0.00012 0.13530 0.20386 1.17454 0.81405 0.80822 0.16204 0.85849 0.84554 0.77341 0.01235 0.08823 0.12683 1.17422 0.81410 0.72510 0.83279 0.78889 0.91952 0.98239 0.07921 0.17745 0.25649 0.52107 0.27265 0.51805 0.27815 0.52309 0.26661 0.52003 0.27493 0.51826 0.28060 0.51874 0.28218 0.51996 0.27524 0.52003 0.27601 0.51897 0.28092 0.52022 0.27419 0.51872 0.28638 0.51622 0.26422 0.51719 0.26076 0.52095 0.23348 0.51785 0.25483 0.50698 0.20199 0.50697 0.20183</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2587 -2.2489 0.8427</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0480</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.6149 -88.6421 -84.4304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7890 -4.0534 2.0140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.3858 2.5871 6.7988 9.7890 -4.0534 2.0140</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">173.7414 -7.3530 -3.4991 32.4672 -39.7362 12.3407 26.0867 -2.8998 -0.2280 -5.6617</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7278.6403 -529.0401 -188.2773 143.4024 -13.9571 26.1143 6.5946 15.3292 -5.6751 -1211.1991 -1140.9409 -121.2535 7.3464 4.0286 10.9078</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="-6.066454"
                                 y3="-0.078343"
                                 z3="0.002093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.065831"
                                 y3="-0.58755"
                                 z3="0.176629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.323598"
                                 y3="1.227288"
                                 z3="-0.591106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.739876"
                                 y3="-0.249821"
                                 z3="-0.231287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.141765"
                                 y3="1.077766"
                                 z3="0.467658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.828928"
                                 y3="-1.32945"
                                 z3="0.007535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.54706"
                                 y3="1.55903"
                                 z3="0.032151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.231624"
                                 y3="-0.852137"
                                 z3="-0.433553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.620071"
                                 y3="0.470388"
                                 z3="0.269012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.355931"
                                 y3="-0.780321"
                                 z3="0.225305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.799245"
                                 y3="0.146678"
                                 z3="-0.151888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.256219"
                                 y3="0.083705"
                                 z3="-0.105191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.400719"
                                 y3="-0.847531"
                                 z3="0.287588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.694329"
                                 y3="-0.055661"
                                 z3="-1.326936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.13281"
                                 y3="0.916519"
                                 z3="1.567063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.398689"
                                 y3="1.871471"
                                 z3="0.254991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.55642"
                                 y3="-2.259682"
                                 z3="-0.530042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.852163"
                                 y3="-1.580767"
                                 z3="1.089407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.524404"
                                 y3="1.818802"
                                 z3="-1.046766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.812971"
                                 y3="2.485687"
                                 z3="0.576911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.983723"
                                 y3="-1.636127"
                                 z3="-0.219293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.236533"
                                 y3="-0.695747"
                                 z3="-1.532426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.607043"
                                 y3="0.821351"
                                 z3="-0.0898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.720427"
                                 y3="0.288099"
                                 z3="1.359293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.359318"
                                 y3="-0.938986"
                                 z3="1.321737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.174053"
                                 y3="-1.767972"
                                 z3="-0.242235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.802379"
                                 y3="1.095366"
                                 z3="0.41254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.809677"
                                 y3="0.383171"
                                 z3="-1.232389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.330748"
                                 y3="-1.101194"
                                 z3="1.355785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.355867"
                                 y3="-1.770528"
                                 z3="-0.309783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.55879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h9H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,10,11,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:10.3,12.1/rA:30ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.036674 0.000000 3.095128 2.337741 0.000000 7.811700 3.842377 5.286784 0.000000 8.302301 4.534516 5.568979 1.553231 0.000000 8.982936 4.953552 6.689459 1.551989 2.545308 0.000000 9.752003 6.011092 6.906840 2.570459 1.547946 2.976514 0.000000 10.336293 6.332477 7.837742 2.571479 2.983993 1.545943 2.549359 0.000000 10.703933 6.769716 8.025869 3.010735 2.559369 2.552641 1.546802 1.547113 0.000000 6.464490 2.429910 4.270357 1.550874 2.588517 2.542574 3.961462 3.931952 4.443993 0.000000 5.274262 1.500419 2.780825 2.571118 3.146474 3.920205 4.573727 5.136789 5.445267 1.528408 0.000000 2.816948 1.395360 1.244361 5.008802 5.518563 6.248098 6.962762 7.553238 7.894649 3.728725 2.458224 0.000000 1.856834 2.351936 2.497432 6.191396 6.822264 7.251101 8.308067 8.662413 9.116573 4.757532 3.761942 1.526878 0.000000 7.873791 4.084412 5.231347 1.113652 2.169199 2.165795 2.808373 2.805419 3.373980 2.173912 2.763980 5.100981 6.354790 0.000000 8.406356 4.671629 5.875939 2.179176 1.111203 2.821539 2.183776 3.396413 2.840851 2.799443 3.484881 5.703652 6.887375 3.084255 0.000000 7.719722 4.249215 4.840542 2.202897 1.107861 3.514642 2.182378 3.989693 3.512909 2.849601 2.823363 4.999401 6.405245 2.510723 1.781123 0.000000 8.910408 4.965946 6.836468 2.189872 3.507977 1.108414 3.984971 2.190160 3.514317 2.757029 4.146571 6.281619 7.145941 2.497189 3.829562 4.361541 0.000000 9.109405 5.099638 6.989229 2.180099 2.821176 1.110921 3.385114 2.180188 2.829449 2.760174 4.225832 6.442815 7.333815 3.083058 2.642359 3.837549 1.780731 0.000000 9.832794 6.207895 6.888588 2.851096 2.180438 3.392157 1.109981 2.830213 2.179445 4.291017 4.721307 7.062150 8.467432 2.634631 3.095602 2.493193 4.223509 4.070898 0.000000 10.222901 6.645700 7.340194 3.526176 2.187947 3.980930 1.107324 3.512460 2.192634 4.768811 5.222513 7.497214 8.868977 3.817293 2.503124 2.511902 5.032176 4.209734 1.778858 0.000000 11.161636 7.138101 8.794826 3.527681 3.989216 2.188297 3.512301 1.107340 2.192736 4.727212 6.051913 8.418283 9.431148 3.813773 4.223124 5.037922 2.525309 2.501861 3.840685 4.358206 0.000000 10.434916 6.530878 7.857463 2.850458 3.396136 2.180461 2.829717 1.109957 2.179943 4.260967 5.289104 7.667194 8.828228 2.629589 4.078221 4.223603 2.504685 3.094147 2.658186 3.840603 1.779586 0.000000 11.708477 7.805702 8.953906 4.015272 3.519184 3.514731 2.191477 2.193286 1.107264 5.498983 6.442015 8.893917 10.152974 4.196306 3.850265 4.351077 4.358081 3.840581 2.499615 2.536378 2.538601 2.502210 0.000000 10.878101 6.943973 8.330214 3.420963 2.840437 2.832221 2.180220 2.180220 1.109961 4.634250 5.724547 8.112544 9.253837 4.060944 2.670925 3.841938 3.839752 2.656296 3.092352 2.502997 2.502779 3.092595 1.780538 0.000000 6.616095 2.704834 4.681408 2.189240 2.823802 2.824635 4.250273 4.252451 4.609619 1.107859 2.166219 4.019220 4.871937 3.094833 2.578442 3.180709 3.162370 2.584596 4.820060 4.920455 4.924013 4.820603 5.712254 4.530610 0.000000 6.469813 2.566305 4.618100 2.180986 3.531863 2.702415 4.745672 4.164041 5.003869 1.107758 2.149733 3.900545 4.696431 2.533737 3.783752 3.872016 2.449548 2.996763 4.973637 5.657414 4.811531 4.395224 6.020399 5.240404 1.779761 0.000000 5.408932 2.117586 2.716846 2.947389 2.944713 4.385220 4.390593 5.463500 5.460235 2.212451 1.103901 2.704224 4.091272 3.253335 3.159153 2.339202 4.840077 4.579904 4.623201 4.823015 6.429561 5.690485 6.434914 5.661220 2.512921 3.095295 0.000000 5.419469 2.122629 2.728291 2.811246 3.476152 4.208317 4.686456 5.251556 5.634179 2.199369 1.106128 2.710317 4.089075 2.543926 4.096294 3.050281 4.336886 4.759922 4.569437 5.391012 6.218313 5.168977 6.532366 6.108020 3.104546 2.564282 1.792503 0.000000 2.427217 2.604628 3.197900 6.332149 6.886949 7.289091 8.419541 8.750884 9.152492 4.831760 4.037546 2.166346 1.100130 6.677701 6.774467 6.547896 7.234053 7.203830 8.717915 8.932666 9.461839 9.050108 10.224753 9.157179 4.692994 4.826127 4.261922 4.615184 0.000000 2.426286 2.623032 3.183021 6.283056 7.136975 7.205313 8.582490 8.637347 9.269530 4.844365 4.043535 2.165471 1.100357 6.370263 7.269506 6.833597 6.933073 7.345029 8.690519 9.253730 9.340996 8.745247 10.296883 9.455310 5.058289 4.530425 4.621945 4.250305 1.795203 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6828705 0.1781544 0.1705834</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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6786 NPrTT= 33219 LenC2= 5909 LenP2D= 19472.</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= 172 RedAO= T EigKep= 1.78D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 162 162 162 163 163 MxSgAt= 30 MxSgA2= 30.</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">-1000.64324797535</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.63211577251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011132202845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.86024239032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228126617811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.58897440115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.271267989166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.93884239706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349867995905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97039532582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031552928766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97175272201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001357396192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97182851800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075795986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97183595034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007432343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97190760832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071657974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97190775010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97190776332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97190782972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97190785858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97190785868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.97190785868</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">-1000.97190786</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">9.978910892435e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.119596783704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.238219180466e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   402653184 MDV=   291858878</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858878 LenY=   291828853</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=  14878 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">1.28207407e+00 -8.84771131e-01 3.31528486e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035191449 0.016211256 -0.004293644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021582648 -0.023636606 0.011248229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004517061 0.031234346 -0.016292792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001733087 -0.001409232 0.007047777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003939004 0.004633765 -0.004267818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000525770 -0.000121928 -0.002730220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002907308 0.002483691 0.002820322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003522116 -0.002738092 0.000588917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432310 0.002025965 -0.000875916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004488877 -0.004180574 -0.001124008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026321092 0.007999435 -0.004884557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005706658 -0.018164106 0.009508145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013212353 -0.012117839 0.004906444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406456 0.002238618 -0.008610121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272760 -0.002955217 0.007616246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007939592 0.003631944 -0.000783277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002804625 -0.006650565 -0.003227633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001295197 -0.001560463 0.007956568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030766 0.002237738 -0.007660392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001136058 0.007152108 0.002874374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005804792 -0.005213098 0.000326487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534665 0.001326551 -0.008020306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007284080 0.002759303 -0.000909758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000551462 -0.001479563 0.008046644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022401 0.000873091 0.007137277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001255175 -0.005769366 -0.004381588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002437838 0.007984424 -0.000165861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035449 0.004329013 -0.006649918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002601609 -0.004760425 0.004125871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002109009 -0.006364173 0.000674509</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035191449</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008693103</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98446480184</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98447856730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013765461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98447858344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98447860736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98447865464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98447865648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98447865657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98447865656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1000.98447866</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.969481226617e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.078214237470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.218156904916e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   402653184 MDV=   291858878</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858878 LenY=   291828853</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-100.696585 -18.816368 -18.774392 -10.043810 -9.974762 -9.961408 -9.908063 -9.904003 -9.894106 -9.893264 -9.892197 -9.891892 -9.890779 -9.175172 -7.001712 -6.986789 -6.986725 -1.019468 -0.943989 -0.784557 -0.761739 -0.720178 -0.678597 -0.669017 -0.641627 -0.579650 -0.548393 -0.524039 -0.515598 -0.495857 -0.462593 -0.455043 -0.430667 -0.420611 -0.415259 -0.392606 -0.390074 -0.387965 -0.373407 -0.368183 -0.357500 -0.334667 -0.331082 -0.325492 -0.318459 -0.306996 -0.299252 -0.291713 -0.275051 -0.269836 -0.262727 -0.260040 -0.257575 -0.255849 -0.240012 -0.057161 -0.034763 0.049815 0.075039 0.086183 0.090976 0.097371 0.102531 0.105946 0.110880 0.130029 0.134111 0.137593 0.140785 0.153143 0.160043 0.164833 0.171873 0.177658 0.182292 0.187095 0.193108 0.197700 0.201396 0.209137 0.211043 0.218503 0.233645 0.240043 0.243787 0.253034 0.262657 0.272807 0.283567 0.285098 0.294049 0.305457 0.313503 0.323812 0.332364 0.342023 0.346013 0.361159 0.367802 0.376454 0.381676 0.409129 0.427317 0.453106 0.461561 0.471686 0.481072 0.488965 0.496004 0.500529 0.512546 0.521112 0.553225 0.595506 0.607530 0.638659 0.661616 0.696571 0.713784 0.725524 0.734456 0.749311 0.773935 0.827156 0.832141 0.862592 0.867022 0.896613 0.921397 0.938920 0.951741 0.958661 0.968952 1.004445 1.008709 1.044627 1.049108 1.065289 1.102461 1.109669 1.124575 1.130238 1.149600 1.153266 1.168917 1.188101 1.192246 1.241573 1.252140 1.317947 1.385309 1.429548 1.496359 1.630875 1.711380 5.894000 5.903581 5.913714 8.655912 22.357648 22.451235 22.527899 22.559719 22.593615 22.603197 22.661497 22.668051 22.679043 22.689781 41.492626 41.515839 217.529043</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">137.017135 29.115829 29.117027 15.957484 15.956121 15.958863 15.959236 15.956501 15.957870 15.957793 15.958331 15.958320 15.958502 21.398404 20.478829 20.498281 20.498296 2.493167 2.818462 2.393314 1.329087 1.548960 1.796844 1.404711 1.852313 1.607459 1.381917 1.352401 1.812656 1.109923 1.495015 1.154665 0.996599 1.011850 2.103703 1.178064 1.053157 1.171793 1.928778 1.510988 1.475687 1.335422 1.281893 1.411894 1.710209 1.510228 1.126173 1.164000 1.088814 2.132287 1.624059 2.252118 1.772411 1.969326 2.410894 2.280725 2.604814 2.104571 1.237762 1.126609 1.100799 1.147714 1.180168 1.039749 1.133859 0.803280 1.591150 1.279391 1.329127 1.255302 1.262308 1.549227 1.544275 1.395519 1.270802 1.784577 1.398145 1.436642 1.215157 1.199402 1.322281 1.289445 1.186284 1.350688 1.469089 1.329431 1.436096 1.781663 1.444777 1.143614 1.290970 1.407922 1.690937 2.226094 1.525595 1.825989 1.750952 1.817951 1.527422 1.490773 1.357721 1.897937 2.118465 2.109013 2.718910 2.481251 2.282042 2.671340 2.567503 2.612742 2.318338 2.412929 1.961551 1.946184 2.825014 2.819213 2.876581 1.924031 2.729646 2.151022 2.851223 1.851452 2.372672 2.727233 3.012062 2.995821 2.882615 3.012798 2.930727 3.172909 2.978540 3.094575 2.943951 3.072805 3.126615 2.688182 2.893995 2.650432 2.789468 2.821965 2.658894 2.593456 2.718228 2.718848 2.651073 2.685292 2.704824 2.759983 2.949038 2.760821 2.784616 2.865337 2.990692 5.071943 5.174815 16.519093 16.530432 16.558568 34.760963 57.406424 57.418498 57.408919 57.385972 57.409184 57.412451 57.395106 57.360515 57.383463 57.386796 105.850148 105.842885 561.715064</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.969481226617D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1460.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T18:48:43.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.027398 -0.230141 -0.196022 0.048679 -0.472471 -0.473412 -0.423465 -0.415747 -0.391536 -0.482601 -0.308553 0.336303 -0.750152 0.206275 0.203804 0.210293 0.205034 0.201147 0.199072 0.204809 0.203960 0.200104 0.205596 0.194901 0.219556 0.222050 0.245574 0.227318 0.291025 0.291201</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="50">-9.96141 -9.90806 -9.90400 -9.89411 -9.89326 -9.89220 -9.89189 -9.89078 -9.17517 -7.00171 -6.98679 -6.98673 -1.01947 -0.94399 -0.78456 -0.76174 -0.72018 -0.67860 -0.66902 -0.64163 -0.57965 -0.54839 -0.52404 -0.51560 -0.49586 -0.46259 -0.45504 -0.43067 -0.42061 -0.41526 -0.39261 -0.39007 -0.38796 -0.37341 -0.36818 -0.35750 -0.33467 -0.33108 -0.32549 -0.31846 -0.30700 -0.29925 -0.29171 -0.27505 -0.26984 -0.26273 -0.26004 -0.25757 -0.25585 -0.24001</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.05716 -0.03476 0.04981 0.07504 0.08618 0.09098 0.09737 0.10253 0.10595 0.11088 0.13003 0.13411 0.13759 0.14079 0.15314 0.16004 0.16483 0.17187 0.17766 0.18229 0.18710 0.19311 0.19770 0.20140 0.20914 0.21104 0.21850 0.23365 0.24004 0.24379 0.25303 0.26266 0.27281 0.28357 0.28510 0.29405 0.30546 0.31350 0.32381 0.33236 0.34202 0.34601 0.36116 0.36780 0.37645 0.38168 0.40913 0.42732 0.45311 0.46156 0.47169 0.48107 0.48897 0.49600 0.50053 0.51255 0.52111 0.55322 0.59551 0.60753 0.63866 0.66162 0.69657 0.71378 0.72552 0.73446 0.74931 0.77393 0.82716 0.83214 0.86259 0.86702 0.89661 0.92140 0.93892 0.95174 0.95866 0.96895 1.00444 1.00871 1.04463 1.04911 1.06529 1.10246 1.10967 1.12458 1.13024 1.14960 1.15327 1.16892 1.18810 1.19225 1.24157 1.25214 1.31795 1.38531 1.42955 1.49636 1.63088 1.71138 5.89400 5.90358 5.91371 8.65591 22.35765 22.45124 22.52790 22.55972 22.59362 22.60320 22.66150 22.66805 22.67904 22.68978 41.49263 41.51584 217.52904</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">0.74384 1.22403 0.97409 1.01213 1.08721 0.92224 1.78458 1.79963 1.80299 0.22909 0.22779 0.22765 0.68864 0.88134 0.92271 0.62104 0.89717 0.96969 1.13242 0.85927 0.95181 0.89659 0.97284 1.19432 1.24479 0.15600 0.40451 0.45503 1.13256 0.85912 0.98122 0.85355 1.31194 1.04637 1.01138 0.43530 0.23144 0.34685 1.17434 0.81415 0.72225 0.55579 0.85116 0.86210 0.89405 0.00372 -0.01020 0.10900 1.17430 0.81422 0.72197 0.63773 0.87987 0.88067 0.89422 0.11735 0.13969 0.18964 1.17431 0.81420 0.72230 0.63626 0.86215 0.88348 0.90755 0.07137 0.16387 0.20824 1.17430 0.81425 0.72232 0.63019 0.85382 0.89001 0.90882 0.06221 0.14945 0.19766 1.17430 0.81424 0.72238 0.62813 0.87424 0.88100 0.89777 0.11490 0.11306 0.18315 1.17431 0.81428 0.72361 0.62139 0.89170 0.85934 0.90062 0.14638 0.07017 0.18119 1.17427 0.81415 0.72278 0.65252 0.86024 0.89040 0.92004 0.07051 0.14494 0.19555 1.17444 0.81413 0.74831 0.63052 0.72111 0.89251 0.95927 0.01881 0.12765 0.21007 1.17464 0.81408 0.81005 0.19202 0.83926 0.84983 0.74963 0.00717 0.07237 0.14234 1.17434 0.81411 0.72435 0.84394 0.74246 0.90889 0.97770 0.07937 0.18637 0.24322 0.51493 0.29387 0.51235 0.29700 0.51696 0.27658 0.51515 0.28622 0.51274 0.29532 0.51320 0.29431 0.51483 0.28426 0.51498 0.28543 0.51340 0.29303 0.51518 0.28314 0.51325 0.29770 0.51209 0.27266 0.51140 0.27403 0.51433 0.24138 0.51261 0.25684 0.50362 0.20636 0.50358 0.20680</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.015860 -0.267573 -0.209724 0.023653 -0.449655 -0.443720 -0.403027 -0.403178 -0.383007 -0.445408 -0.296830 0.348623 -0.694741 0.191200 0.190649 0.206459 0.198631 0.191944 0.192485 0.200909 0.199592 0.193562 0.201680 0.189052 0.215245 0.214571 0.244288 0.230543 0.290014 0.289623</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">1.48647625e+00 -8.46853159e-01 3.18128676e-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">3.7782 -2.1525 0.8086</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4229</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.8248 -88.2718 -84.7973</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.8524 -4.0407 1.7745</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.5268 4.0262 7.5007 9.8524 -4.0407 1.7745</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">212.2236 1.1111 -0.2172 35.8106 -35.0189 15.5936 30.3085 0.5536 0.9167 -5.3010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7885.6756 -536.3242 -182.7052 35.7023 -64.3430 -59.3437 11.3364 -16.5053 -2.5266 -1294.1435 -1221.7981 -121.7550 10.2093 -7.5499 -18.9886</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">-1000.9844787</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.367E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.377E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.5699179,2.9933609,5.576557,7.3250161,-3.0041775,1.319312</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H17Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4864763 -0.8468532 0.3181287</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="-6.06645438"
                        y3="-0.07834341"
                        z3="0.0020927">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014506 0.000029532 0.000011169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038892 0.000019439 0.000017241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009186 -0.000010437 -0.000003423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002562 0.000012458 0.000001460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006670 -0.000011201 -0.000012233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003416 -0.000014196 0.000003638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000027 -0.000011243 -0.000007945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006575 -0.000020074 -0.000000622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005221 -0.000007747 -0.000009423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006375 0.000004510 0.000002051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014651 -0.000016985 0.000011281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000043845 0.000031917 0.000004065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000048832 0.000017942 0.000022984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001551 -0.000013493 0.000003113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005583 0.000006860 -0.000009665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010655 -0.000000811 -0.000009229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009708 -0.000004935 0.000011887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004650 0.000001012 0.000002909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005801 -0.000015950 -0.000013291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010073 -0.000009057 -0.000021472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007734 -0.000012118 -0.000000361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004633 -0.000019288 0.000000422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000615 -0.000016870 -0.000008712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002057 -0.000006628 -0.000009939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005065 0.000007425 0.000002242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001353 0.000004035 0.000009215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005366 0.000010490 -0.000009565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002943 -0.000000068 0.000000984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004329 0.000021775 0.000004982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000020630 0.000023703 0.000006236</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.06583121"
                        y3="-0.58755043"
                        z3="0.17662908"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.32359772"
                        y3="1.22728759"
                        z3="-0.59110622"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73987591"
                        y3="-0.24982127"
                        z3="-0.23128692"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.14176467"
                        y3="1.07776553"
                        z3="0.46765817"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.82892843"
                        y3="-1.32944982"
                        z3="0.00753547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.54706027"
                        y3="1.55902999"
                        z3="0.03215118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.23162376"
                        y3="-0.85213668"
                        z3="-0.43355286"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.62007099"
                        y3="0.47038768"
                        z3="0.26901183"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.35593083"
                        y3="-0.78032077"
                        z3="0.22530453"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7992447"
                        y3="0.14667767"
                        z3="-0.15188834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.25621864"
                        y3="0.08370518"
                        z3="-0.10519149"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.40071866"
                        y3="-0.84753149"
                        z3="0.28758766"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.69432888"
                        y3="-0.05566064"
                        z3="-1.32693625"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.13281033"
                        y3="0.91651908"
                        z3="1.56706276"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.39868931"
                        y3="1.87147084"
                        z3="0.25499089"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.55642019"
                        y3="-2.25968224"
                        z3="-0.53004153"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.85216313"
                        y3="-1.58076726"
                        z3="1.08940671"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.52440397"
                        y3="1.818802"
                        z3="-1.04676642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.81297082"
                        y3="2.48568739"
                        z3="0.57691091"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.98372301"
                        y3="-1.63612749"
                        z3="-0.21929294"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.23653286"
                        y3="-0.69574745"
                        z3="-1.53242605"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.60704251"
                        y3="0.82135075"
                        z3="-0.08979998"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.72042694"
                        y3="0.2880988"
                        z3="1.35929272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.35931762"
                        y3="-0.93898645"
                        z3="1.3217371"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.17405319"
                        y3="-1.7679716"
                        z3="-0.24223535"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.80237944"
                        y3="1.09536598"
                        z3="0.41253984"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.80967702"
                        y3="0.38317105"
                        z3="-1.23238897"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.3307484"
                        y3="-1.10119442"
                        z3="1.35578476"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.35586745"
                        y3="-1.77052811"
                        z3="-0.309783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.55879999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H17ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h9H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,10,11,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:10.3,12.1/rA:30ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000022678</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H17ClO2)]</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="-6.06645"
                        y3="-0.07834"
                        z3="0.00209"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.06583"
                        y3="-0.58755"
                        z3="0.17663"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3236"
                        y3="1.22729"
                        z3="-0.59111"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73988"
                        y3="-0.24982"
                        z3="-0.23129"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.14176"
                        y3="1.07777"
                        z3="0.46766"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.82893"
                        y3="-1.32945"
                        z3="0.00754"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.54706"
                        y3="1.55903"
                        z3="0.03215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.23162"
                        y3="-0.85214"
                        z3="-0.43355"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.62007"
                        y3="0.47039"
                        z3="0.26901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.35593"
                        y3="-0.78032"
                        z3="0.22531"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.79925"
                        y3="0.14668"
                        z3="-0.15189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.25622"
                        y3="0.08371"
                        z3="-0.10519"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.40072"
                        y3="-0.84753"
                        z3="0.28759"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.69433"
                        y3="-0.05566"
                        z3="-1.32694"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.13281"
                        y3="0.91652"
                        z3="1.56706"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.39869"
                        y3="1.87147"
                        z3="0.25499"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.55642"
                        y3="-2.25968"
                        z3="-0.53004"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.85216"
                        y3="-1.58077"
                        z3="1.08941"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5244"
                        y3="1.8188"
                        z3="-1.04677"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.81297"
                        y3="2.48569"
                        z3="0.57691"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.98372"
                        y3="-1.63613"
                        z3="-0.21929"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.23653"
                        y3="-0.69575"
                        z3="-1.53243"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.60704"
                        y3="0.82135"
                        z3="-0.0898"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.72043"
                        y3="0.2881"
                        z3="1.35929"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.35932"
                        y3="-0.93899"
                        z3="1.32174"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.17405"
                        y3="-1.76797"
                        z3="-0.24224"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.80238"
                        y3="1.09537"
                        z3="0.41254"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.80968"
                        y3="0.38317"
                        z3="-1.23239"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.33075"
                        y3="-1.10119"
                        z3="1.35579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.35587"
                        y3="-1.77053"
                        z3="-0.30978"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">187.55879999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H17ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h9H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,10,11,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:10.3,12.1/rA:30ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-502.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=000022678-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=3GB</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">000022678</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000114 0.000032 0.028373 0.011819</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.829300e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">862.1247261969</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-6.066454"
                                 y3="-0.078343"
                                 z3="0.002093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.065831"
                                 y3="-0.58755"
                                 z3="0.176629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.323598"
                                 y3="1.227288"
                                 z3="-0.591106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.739876"
                                 y3="-0.249821"
                                 z3="-0.231287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.141765"
                                 y3="1.077766"
                                 z3="0.467658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.828928"
                                 y3="-1.32945"
                                 z3="0.007535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.54706"
                                 y3="1.55903"
                                 z3="0.032151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.231624"
                                 y3="-0.852137"
                                 z3="-0.433553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.620071"
                                 y3="0.470388"
                                 z3="0.269012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.355931"
                                 y3="-0.780321"
                                 z3="0.225305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.799245"
                                 y3="0.146678"
                                 z3="-0.151888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.256219"
                                 y3="0.083705"
                                 z3="-0.105191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.400719"
                                 y3="-0.847531"
                                 z3="0.287588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.694329"
                                 y3="-0.055661"
                                 z3="-1.326936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.13281"
                                 y3="0.916519"
                                 z3="1.567063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.398689"
                                 y3="1.871471"
                                 z3="0.254991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.55642"
                                 y3="-2.259682"
                                 z3="-0.530042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.852163"
                                 y3="-1.580767"
                                 z3="1.089407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.524404"
                                 y3="1.818802"
                                 z3="-1.046766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.812971"
                                 y3="2.485687"
                                 z3="0.576911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.983723"
                                 y3="-1.636127"
                                 z3="-0.219293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.236533"
                                 y3="-0.695747"
                                 z3="-1.532426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.607043"
                                 y3="0.821351"
                                 z3="-0.0898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.720427"
                                 y3="0.288099"
                                 z3="1.359293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.359318"
                                 y3="-0.938986"
                                 z3="1.321737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.174053"
                                 y3="-1.767972"
                                 z3="-0.242235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.802379"
                                 y3="1.095366"
                                 z3="0.41254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.809677"
                                 y3="0.383171"
                                 z3="-1.232389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.330748"
                                 y3="-1.101194"
                                 z3="1.355785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.355867"
                                 y3="-1.770528"
                                 z3="-0.309783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.55879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h9H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,10,11,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:10.3,12.1/rA:30ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.036674 0.000000 3.095128 2.337741 0.000000 7.811700 3.842377 5.286784 0.000000 8.302301 4.534516 5.568979 1.553231 0.000000 8.982935 4.953552 6.689459 1.551989 2.545308 0.000000 9.752002 6.011092 6.906840 2.570458 1.547946 2.976514 0.000000 10.336293 6.332477 7.837743 2.571479 2.983994 1.545944 2.549360 0.000000 10.703932 6.769716 8.025869 3.010735 2.559369 2.552642 1.546802 1.547114 0.000000 6.464490 2.429910 4.270358 1.550874 2.588518 2.542574 3.961461 3.931952 4.443993 0.000000 5.274262 1.500418 2.780825 2.571119 3.146475 3.920205 4.573727 5.136790 5.445267 1.528409 0.000000 2.816947 1.395360 1.244361 5.008803 5.518564 6.248098 6.962762 7.553239 7.894650 3.728726 2.458224 0.000000 1.856834 2.351936 2.497432 6.191397 6.822264 7.251101 8.308067 8.662414 9.116573 4.757533 3.761942 1.526878 0.000000 7.873791 4.084411 5.231347 1.113651 2.169199 2.165795 2.808373 2.805419 3.373980 2.173912 2.763981 5.100981 6.354790 0.000000 8.406355 4.671629 5.875939 2.179176 1.111203 2.821539 2.183776 3.396414 2.840851 2.799443 3.484881 5.703652 6.887375 3.084255 0.000000 7.719721 4.249214 4.840542 2.202897 1.107861 3.514643 2.182378 3.989693 3.512909 2.849601 2.823362 4.999401 6.405245 2.510724 1.781123 0.000000 8.910408 4.965945 6.836468 2.189872 3.507977 1.108414 3.984971 2.190160 3.514317 2.757029 4.146572 6.281619 7.145941 2.497188 3.829562 4.361541 0.000000 9.109405 5.099638 6.989229 2.180099 2.821176 1.110922 3.385114 2.180188 2.829449 2.760174 4.225832 6.442815 7.333815 3.083057 2.642359 3.837549 1.780731 0.000000 9.832793 6.207894 6.888588 2.851096 2.180437 3.392157 1.109980 2.830213 2.179444 4.291017 4.721308 7.062151 8.467432 2.634631 3.095602 2.493193 4.223509 4.070898 0.000000 10.222901 6.645700 7.340194 3.526175 2.187946 3.980930 1.107323 3.512460 2.192634 4.768811 5.222514 7.497215 8.868977 3.817293 2.503124 2.511902 5.032176 4.209733 1.778857 0.000000 11.161636 7.138101 8.794826 3.527681 3.989216 2.188297 3.512300 1.107339 2.192736 4.727212 6.051913 8.418283 9.431149 3.813772 4.223124 5.037922 2.525309 2.501861 3.840685 4.358205 0.000000 10.434916 6.530878 7.857463 2.850458 3.396136 2.180461 2.829716 1.109957 2.179943 4.260967 5.289104 7.667195 8.828228 2.629589 4.078221 4.223603 2.504685 3.094148 2.658185 3.840603 1.779586 0.000000 11.708477 7.805702 8.953906 4.015272 3.519185 3.514732 2.191477 2.193286 1.107265 5.498984 6.442016 8.893918 10.152974 4.196306 3.850266 4.351078 4.358082 3.840581 2.499615 2.536378 2.538601 2.502210 0.000000 10.878101 6.943972 8.330214 3.420963 2.840437 2.832222 2.180221 2.180221 1.109961 4.634250 5.724548 8.112544 9.253838 4.060944 2.670925 3.841939 3.839753 2.656296 3.092352 2.502996 2.502779 3.092595 1.780538 0.000000 6.616095 2.704834 4.681408 2.189240 2.823802 2.824635 4.250272 4.252451 4.609618 1.107858 2.166219 4.019220 4.871938 3.094832 2.578441 3.180709 3.162369 2.584596 4.820059 4.920454 4.924013 4.820602 5.712254 4.530609 0.000000 6.469812 2.566305 4.618101 2.180987 3.531864 2.702415 4.745672 4.164041 5.003869 1.107758 2.149734 3.900545 4.696431 2.533737 3.783752 3.872017 2.449548 2.996763 4.973637 5.657415 4.811531 4.395225 6.020400 5.240404 1.779761 0.000000 5.408932 2.117586 2.716846 2.947389 2.944712 4.385220 4.390592 5.463500 5.460235 2.212451 1.103901 2.704225 4.091273 3.253335 3.159152 2.339201 4.840076 4.579903 4.623201 4.823014 6.429560 5.690484 6.434914 5.661220 2.512920 3.095296 0.000000 5.419469 2.122629 2.728292 2.811246 3.476152 4.208317 4.686455 5.251556 5.634179 2.199370 1.106128 2.710318 4.089076 2.543926 4.096294 3.050281 4.336885 4.759922 4.569437 5.391012 6.218313 5.168977 6.532366 6.108020 3.104546 2.564283 1.792503 0.000000 2.427217 2.604628 3.197900 6.332149 6.886949 7.289090 8.419540 8.750884 9.152492 4.831760 4.037546 2.166345 1.100130 6.677701 6.774466 6.547895 7.234053 7.203829 8.717915 8.932666 9.461839 9.050108 10.224754 9.157178 4.692994 4.826126 4.261921 4.615184 0.000000 2.426286 2.623032 3.183021 6.283056 7.136975 7.205312 8.582490 8.637347 9.269529 4.844365 4.043534 2.165471 1.100358 6.370262 7.269505 6.833597 6.933073 7.345028 8.690518 9.253729 9.340995 8.745247 10.296883 9.455309 5.058289 4.530424 4.621945 4.250304 1.795204 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H17ClO2</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="-5.589544"
                                 y3="0.069202"
                                 z3="0.023081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.600525"
                                 y3="-0.532557"
                                 z3="0.165749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.820805"
                                 y3="1.329477"
                                 z3="-0.547538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.210085"
                                 y3="-0.267993"
                                 z3="-0.250328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.644055"
                                 y3="1.031215"
                                 z3="0.481965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.275886"
                                 y3="-1.377375"
                                 z3="-0.045368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.057932"
                                 y3="1.492878"
                                 z3="0.053066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.687055"
                                 y3="-0.919453"
                                 z3="-0.479941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.107489"
                                 y3="0.374895"
                                 z3="0.255898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.816545"
                                 y3="-0.779898"
                                 z3="0.198237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.319294"
                                 y3="0.182109"
                                 z3="-0.148816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.776856"
                                 y3="0.172081"
                                 z3="-0.092632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.940143"
                                 y3="-0.743887"
                                 z3="0.280358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.164511"
                                 y3="-0.043599"
                                 z3="-1.340186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.635885"
                                 y3="0.840815"
                                 z3="1.576704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.917911"
                                 y3="1.846518"
                                 z3="0.293944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.980707"
                                 y3="-2.286641"
                                 z3="-0.606337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.297833"
                                 y3="-1.658031"
                                 z3="1.029293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.036763"
                                 y3="1.781892"
                                 z3="-1.018419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.346465"
                                 y3="2.398525"
                                 z3="0.621149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.422442"
                                 y3="-1.725289"
                                 z3="-0.290109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.691075"
                                 y3="-0.733832"
                                 z3="-1.574259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.100566"
                                 y3="0.713502"
                                 z3="-0.097908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.2081"
                                 y3="0.1613"
                                 z3="1.340457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.820759"
                                 y3="-0.96791"
                                 z3="1.290017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.610978"
                                 y3="-1.750422"
                                 z3="-0.294665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.299171"
                                 y3="1.115177"
                                 z3="0.440741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.328764"
                                 y3="0.447631"
                                 z3="-1.222561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.871578"
                                 y3="-1.027552"
                                 z3="1.341074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.918119"
                                 y3="-1.651316"
                                 z3="-0.341634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">187.55879999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17ClO2/c11-8-10(12)13-7-6-9-4-2-1-3-5-9/h9H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,10,11,13,4,12,1,3,2/E:(2,3)(4,5)/CRV:10.3,12.1/rA:30ClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s1s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6828701 0.1781544 0.1705834</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= 6786 NPrTT= 33219 LenC2= 5909 LenP2D= 19472.</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= 172 RedAO= T EigKep= 1.78D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 161 161 161 162 162 MxSgAt= 30 MxSgA2= 30.</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">-1000.67331715989</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.62810520594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045211953949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.85331918744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225213981506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.55914516034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.294174027108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.95551920678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396374046445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98264838708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027129180304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98427990264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001631515554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98436666985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086767213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98437945290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012783053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98450509905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125646150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98450515951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98450524705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98450532378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98450537998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98450538026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98450538029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1000.98450538031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1000.98450538</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.969480018900e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.078214075586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.218156842118e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109714 IEndB=      109714 NGot=   402653184 MDV=   291858590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858590 LenY=   291828565</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=  14878 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652708 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=113282505.</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= 14878 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 1.31D+02 3.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 4.40D+01 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 9.99D-02 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 1.05D-04 1.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 1.09D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 1.72D-12 2.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 5.42D-16 1.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 410 with 93 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 120.70 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">163.137 -5.033 109.177 0.881 -3.283 89.777</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">210.167 -18.730 193.075 5.926 -16.339 158.401</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">PT1172.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T18:53:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-100.69659 -18.81637 -18.77439 -10.04381 -9.97476 -9.96141 -9.90807 -9.90400 -9.89411 -9.89327 -9.89220 -9.89189 -9.89078 -9.17517 -7.00171 -6.98679 -6.98673 -1.01947 -0.94399 -0.78456 -0.76174 -0.72018 -0.67860 -0.66902 -0.64163 -0.57965 -0.54839 -0.52404 -0.51560 -0.49586 -0.46259 -0.45504 -0.43067 -0.42062 -0.41526 -0.39261 -0.39008 -0.38797 -0.37341 -0.36818 -0.35750 -0.33467 -0.33108 -0.32549 -0.31846 -0.30700 -0.29925 -0.29171 -0.27505 -0.26984 -0.26273 -0.26004 -0.25758 -0.25585 -0.24001</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.05716 -0.03476 0.04981 0.07504 0.08618 0.09097 0.09737 0.10253 0.10595 0.11088 0.13003 0.13411 0.13759 0.14078 0.15314 0.16004 0.16483 0.17187 0.17766 0.18229 0.18710 0.19311 0.19770 0.20139 0.20914 0.21104 0.21850 0.23365 0.24004 0.24379 0.25304 0.26265 0.27281 0.28357 0.28510 0.29405 0.30546 0.31350 0.32381 0.33235 0.34202 0.34601 0.36116 0.36780 0.37645 0.38167 0.40913 0.42731 0.45310 0.46156 0.47169 0.48107 0.48896 0.49600 0.50053 0.51254 0.52111 0.55322 0.59550 0.60753 0.63866 0.66162 0.69656 0.71378 0.72551 0.73446 0.74931 0.77393 0.82716 0.83213 0.86259 0.86702 0.89661 0.92139 0.93892 0.95174 0.95866 0.96895 1.00445 1.00871 1.04463 1.04911 1.06529 1.10246 1.10967 1.12458 1.13024 1.14960 1.15326 1.16892 1.18810 1.19225 1.24157 1.25214 1.31795 1.38531 1.42955 1.49636 1.63088 1.71138 5.89400 5.90358 5.91371 8.65591 22.35765 22.45123 22.52790 22.55972 22.59361 22.60319 22.66150 22.66805 22.67904 22.68978 41.49263 41.51584 217.52904</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.015863 -0.267574 -0.209729 0.023507 -0.449628 -0.443701 -0.403023 -0.403145 -0.383045 -0.445366 -0.296819 0.348624 -0.694719 0.191230 0.190655 0.206466 0.198633 0.191949 0.192494 0.200908 0.199591 0.193562 0.201683 0.189063 0.215236 0.214562 0.244282 0.230541 0.290007 0.289618</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.015863 -0.267574 -0.209729 0.214738 -0.052507 -0.053119 -0.009621 -0.009992 0.007700 -0.015568 0.178005 0.348624 -0.115094</array>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">204.09171</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">669112.9</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="83">37.33 46.79 80.58 114.66 183.91 224.11 252.01 270.74 321.25 351.07 455.60 497.54 557.13 626.12 631.77 672.16 777.54 792.65 938.62 1058.37 1095.81 1126.80 1135.33 1211.30 1237.25 1259.20 1282.60 1310.93 1316.52 1352.28 1384.88 1428.55 1511.52 1522.20 1533.68 1569.78 1575.58 1605.19 1610.83 1654.00 1655.92 1695.46 1719.68 1792.40 1810.15 1812.74 1837.71 1842.51 1846.02 1888.13 1899.23 1922.99 1926.86 1930.50 1933.91 1960.64 1975.84 2048.44 2097.92 2103.07 2107.10 2110.29 2114.79 2124.01 2132.08 2404.52 4222.59 4249.49 4258.09 4266.81 4268.30 4268.62 4290.56 4323.07 4341.19 4347.68 4357.16 4359.25 4369.71 4377.52 4402.27 4431.70 4510.32</array>
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1000.772043</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">44.920</scalar>
                     </list>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.118</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.979</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.601</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.379</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.932</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.773</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.327</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.584</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.497</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.394</scalar>
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                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.385</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.323</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.161</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.564</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.138</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.542</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.188037e-97</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-225.021872</scalar>
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            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.17E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2548516</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2682532</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H17Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.486509 -0.8468409 0.3181276</array>
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                         dictRef="cc:dipolederiv"
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                         delimiter="|"
                         dictRef="cc:polarizability"
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</module>
