<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.68018"
                        y3="-1.59581"
                        z3="0.63301"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.59668"
                        y3="0.41416"
                        z3="0.10246"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.95705"
                        y3="0.19648"
                        z3="0.01441"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.73859"
                        y3="0.03424"
                        z3="0.0059"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70902"
                        y3="-0.56326"
                        z3="-0.52131"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.12261"
                        y3="-0.08634"
                        z3="-0.38476"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.57119"
                        y3="-0.88176"
                        z3="-0.62753"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.70749"
                        y3="1.20401"
                        z3="0.65772"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.97073"
                        y3="-0.95073"
                        z3="-0.62399"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.09253"
                        y3="1.11231"
                        z3="0.64677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.65532"
                        y3="-0.02479"
                        z3="-0.22849"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.77526"
                        y3="-0.60492"
                        z3="-0.67219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.23123"
                        y3="-0.0398"
                        z3="0.0096"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.14723"
                        y3="-0.98969"
                        z3="-0.05037"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.40266"
                        y3="1.28944"
                        z3="-0.4521"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.42019"
                        y3="-0.48788"
                        z3="0.21545"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.69034"
                        y3="1.76243"
                        z3="-0.18375"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.71658"
                        y3="0.87563"
                        z3="0.15565"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.88496"
                        y3="-1.55019"
                        z3="-0.05323"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.93102"
                        y3="-0.60104"
                        z3="-1.6042"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.99846"
                        y3="-1.6573"
                        z3="-1.12233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.19047"
                        y3="2.0264"
                        z3="1.14643"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.45911"
                        y3="-1.78769"
                        z3="-1.12173"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.68782"
                        y3="1.88115"
                        z3="1.13865"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.65603"
                        y3="0.88177"
                        z3="0.38773"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.75443"
                        y3="-1.51686"
                        z3="-1.27459"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.62513"
                        y3="-0.08676"
                        z3="1.03481"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.61311"
                        y3="-0.92096"
                        z3="-0.52135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.67521"
                        y3="0.84296"
                        z3="-0.47204"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.94921"
                        y3="-2.05915"
                        z3="0.00768"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.61327"
                        y3="1.99017"
                        z3="-0.72161"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8978"
                        y3="2.83133"
                        z3="-0.23924"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.72152"
                        y3="1.23715"
                        z3="0.36733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C16H15ClO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.6235999999999</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/C16H15ClO/c1-13-7-9-16(10-8-13)18-11-3-5-14-4-2-6-15(17)12-14/h2-10,12H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,11,15,12,18,9,10,7,8,5,14,4,6,16,3,1,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s1s14;s15;s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s17;s18;/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-3420.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=000258013.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258013</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="34">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 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">16 3 5 7 8 9 10 13 11 19 20 12 14 15 9 21 10 22 23 24 12 25 26 27 28 29 16 30 17 31 18 18 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.729 1.3805 1.4603 1.3971 1.4114 1.3988 1.4108 1.4945 1.4957 1.1064 1.1061 1.472 1.4063 1.4056 1.4012 1.0837 1.3881 1.0874 1.0894 1.0897 1.337 1.0962 1.0931 1.0993 1.0974 1.0992 1.3939 1.0892 1.3978 1.0894 1.3966 1.3981 1.0903 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">3 2 2 7 9 9 10 2 2 2 11 11 19 12 12 14 3 3 9 3 3 10 4 4 7 4 4 8 5 5 12 6 6 11 4 4 4 27 27 28 6 6 16 6 6 17 1 1 14 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">5 7 8 8 10 13 13 11 19 20 19 20 20 14 15 15 9 21 21 10 22 22 7 23 23 8 24 24 12 25 25 11 26 26 27 28 29 28 29 29 16 30 30 17 31 31 14 18 18 18 32 32 17 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">117.7894 125.7454 112.4763 121.7782 119.4242 120.9647 119.6111 103.2903 108.6445 108.6062 112.5427 112.7714 110.5993 119.1442 121.1859 119.6669 118.4165 121.9926 119.5909 118.6694 119.4663 121.8643 120.982 120.0432 118.9748 120.7297 119.6063 119.664 122.88 114.1034 123.0149 123.2997 114.7671 121.9305 111.2418 112.7155 111.2554 106.9923 107.35 106.9955 118.6509 120.726 120.6214 120.3671 119.8057 119.8258 118.7429 118.7695 122.4875 120.5417 119.8196 119.6386 118.2847 120.7784 120.9369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">5 5 3 3 3 2 2 8 8 2 2 7 7 10 10 13 13 9 9 13 13 9 9 9 10 10 10 2 2 19 19 20 20 14 14 15 15 12 12 15 15 12 12 14 14 3 3 21 21 3 3 22 22 5 5 25 25 6 6 30 30 6 6 31 31 1 1 14 14 15 15 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">3 3 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">7 8 11 19 20 9 21 9 21 10 22 10 22 7 23 7 23 8 24 8 24 27 28 29 27 28 29 12 25 12 25 12 25 11 26 11 26 16 30 16 30 17 31 17 31 4 23 4 23 4 24 4 24 6 26 6 26 1 18 1 18 18 32 18 32 17 33 17 33 16 33 16 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">0.2532 -179.786 179.6739 59.9753 -60.3815 179.956 -0.0545 -0.0014 179.9881 -179.9586 0.073 0.0039 -179.9645 0.0071 -179.9882 179.992 -0.0033 -0.0045 179.9825 -179.9896 -0.0026 -120.0477 0.1269 120.3153 59.9372 -179.8882 -59.6998 177.5109 -2.9426 -65.5067 114.0398 60.4646 -119.9889 -138.0251 41.389 42.6162 -137.9696 -179.7879 0.6893 -0.4194 -179.9422 179.6052 0.0251 0.2499 -179.3302 -0.0042 179.9912 -179.994 0.0014 -0.0009 -179.9879 179.9667 -0.0203 179.7262 0.3531 0.2199 -179.1532 -179.7584 0.3221 -0.2351 179.8454 0.033 -179.959 179.6131 -0.3789 -179.9631 -0.0111 -0.0437 179.9084 -0.1367 179.9114 179.8553 -0.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 51143 LenC2= 8030 LenP2D= 25681.</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= 218 RedAO= T EigKep= 7.09D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 17 out of a maximum of 172</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="93">0.00198 0.00251 0.00790 0.01047 0.01544 0.01752 0.01817 0.01992 0.02003 0.02025 0.02044 0.02062 0.02079 0.02082 0.02089 0.02094 0.02097 0.02107 0.02111 0.02118 0.02130 0.02140 0.02152 0.02165 0.02336 0.03149 0.06743 0.07160 0.07207 0.07439 0.11092 0.12325 0.14404 0.15838 0.15971 0.15998 0.16000 0.16000 0.16001 0.16007 0.16014 0.16023 0.16057 0.16109 0.16165 0.20023 0.21855 0.22034 0.22292 0.22983 0.23045 0.23171 0.23996 0.24116 0.24849 0.24977 0.25919 0.26448 0.29448 0.30564 0.32803 0.33014 0.33072 0.33408 0.33767 0.33814 0.34003 0.34271 0.34564 0.34786 0.34853 0.34887 0.34934 0.34956 0.35080 0.35396 0.35840 0.36440 0.38534 0.41188 0.41589 0.41678 0.41909 0.44453 0.45108 0.45347 0.45636 0.46178 0.46668 0.46988 0.49175 0.50713 0.58845</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.75333943D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00059751 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">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 R31 R32 R33 R34 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">3.45212 2.66263 2.79477 2.67427 2.67850 2.67229 2.68902 2.87125 2.83777 2.10246 2.09627 2.79137 2.69070 2.69236 2.67602 2.06776 2.65727 2.06828 2.07269 2.07327 2.57406 2.07399 2.07979 2.09120 2.08597 2.09118 2.65530 2.06953 2.66099 2.06859 2.65866 2.67690 2.06971 2.06633 2.04428 2.17868 2.01232 2.09217 2.05341 2.12200 2.10777 1.87241 1.89379 1.92550 1.93465 1.94316 1.89391 2.06369 2.15315 2.06633 2.08243 2.11914 2.08160 2.09153 2.07096 2.12069 2.12627 2.08303 2.07389 2.12055 2.08391 2.07873 2.15465 2.00780 2.12065 2.21537 2.01103 2.05678 1.94539 1.94567 1.94498 1.87813 1.86792 1.87798 2.09041 2.09641 2.09637 2.10655 2.09488 2.08176 2.07299 2.07578 2.13441 2.11111 2.09386 2.07822 2.05756 2.10901 2.11662 0.05087 -3.09635 3.06123 0.97011 -1.10251 3.13668 0.00118 0.00095 -3.13455 -3.13701 0.00322 -0.00074 3.13948 -0.00068 3.13963 -3.14073 -0.00043 0.00089 -3.14080 3.14096 -0.00074 -2.09605 0.00298 2.10155 1.04713 -3.13702 -1.03846 2.24217 -0.91351 -1.97620 1.15131 0.13386 -3.02182 3.13750 -0.00282 -0.00009 -3.14041 -3.13589 0.00333 0.00191 3.14112 3.13520 -0.00429 -0.00239 3.14131 -0.00023 -3.14054 3.13540 -0.00491 -0.00020 3.14150 -3.14038 0.00131 3.10524 -0.03765 -0.02138 3.11891 3.14017 -0.00081 0.00096 -3.14003 0.00177 -3.13984 3.14127 -0.00034 -3.14085 0.00072 0.00014 -3.14147 -0.00061 3.14100 3.14100 -0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 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 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00015 0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00008 0.00009 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00008 -0.00004 0.00013 -0.00007 -0.00006 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00004 -0.00005 -0.00002 -0.00004 0.00006 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00014 0.00014 -0.00007 -0.00011 -0.00008 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00008 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00101 -0.00105 -0.00100 -0.00104 -0.00101 -0.00105 0.00039 0.00035 0.00039 0.00035 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00009 0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00007 -0.00010 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00013 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00007 0.00003 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00002 0.00003 -0.00002 0.00011 -0.00005 -0.00007 -0.00001 -0.00006 0.00003 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00004 -0.00007 0.00010 0.00009 0.00002 -0.00010 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00005 0.00000 -0.00005 -0.00005 0.00002 0.00003 0.00003 0.00006 -0.00009 0.00001 0.00001 -0.00002 0.00006 -0.00002 -0.00004 -0.00006 -0.00009 -0.00025 -0.00021 -0.00025 -0.00008 -0.00011 -0.00005 -0.00008 0.00005 0.00005 0.00003 0.00003 -0.00002 0.00003 -0.00007 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00075 0.00075 0.00076 0.00070 0.00071 0.00071 -0.00016 -0.00017 -0.00019 -0.00019 -0.00028 -0.00028 0.00043 0.00049 0.00028 0.00033 -0.00011 -0.00006 0.00004 0.00008 0.00011 0.00014 -0.00004 -0.00002 0.00005 0.00000 0.00008 0.00002 0.00000 0.00001 0.00000 0.00001 0.00013 0.00007 0.00014 0.00008 0.00002 -0.00002 -0.00003 -0.00007 0.00003 -0.00006 0.00000 -0.00009 -0.00003 0.00004 0.00001 0.00008 -0.00001 -0.00009 0.00008 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00001 -0.00005 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00000 0.00006 -0.00004 0.00011 -0.00002 -0.00009 -0.00003 -0.00013 0.00013 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00006 0.00022 -0.00006 -0.00016 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00008 0.00005 -0.00032 -0.00032 -0.00033 -0.00008 -0.00010 -0.00005 -0.00007 0.00004 0.00007 0.00001 0.00005 -0.00002 0.00003 -0.00006 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00067 0.00068 0.00068 0.00064 0.00065 0.00065 -0.00117 -0.00121 -0.00119 -0.00123 -0.00129 -0.00134 0.00083 0.00084 0.00066 0.00068 -0.00013 -0.00009 0.00003 0.00007 0.00013 0.00023 -0.00003 0.00007 0.00006 0.00000 0.00008 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00010 0.00008 0.00015 0.00013 0.00002 -0.00002 -0.00002 -0.00006 0.00003 -0.00009 -0.00007 -0.00019 -0.00002 0.00007 0.00002 0.00011 -0.00002 -0.00011 0.00010 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">3.45215 2.66263 2.79476 2.67430 2.67850 2.67230 2.68903 2.87126 2.83768 2.10248 2.09629 2.79136 2.69065 2.69240 2.67599 2.06776 2.65725 2.06829 2.07269 2.07328 2.57408 2.07399 2.07978 2.09120 2.08597 2.09117 2.65533 2.06954 2.66095 2.06856 2.65863 2.67690 2.06971 2.06634 2.04421 2.17867 2.01236 2.09213 2.05339 2.12202 2.10778 1.87247 1.89375 1.92560 1.93464 1.94307 1.89389 2.06356 2.15328 2.06634 2.08245 2.11912 2.08160 2.09155 2.07094 2.12069 2.12628 2.08304 2.07386 2.12056 2.08389 2.07873 2.15457 2.00781 2.12071 2.21559 2.01097 2.05662 1.94538 1.94565 1.94494 1.87815 1.86793 1.87800 2.09043 2.09641 2.09635 2.10652 2.09493 2.08173 2.07299 2.07580 2.13439 2.11113 2.09385 2.07820 2.05756 2.10901 2.11662 0.05095 -3.09630 3.06091 0.96979 -1.10284 3.13660 0.00108 0.00090 -3.13462 -3.13697 0.00329 -0.00073 3.13953 -0.00070 3.13966 -3.14079 -0.00043 0.00088 -3.14083 3.14098 -0.00073 -2.09538 0.00367 2.10223 1.04776 -3.13637 -1.03781 2.24100 -0.91473 -1.97739 1.15008 0.13257 -3.02315 3.13833 -0.00198 0.00057 -3.13974 -3.13602 0.00324 0.00194 3.14119 3.13533 -0.00406 -0.00242 3.14138 -0.00018 -3.14054 3.13548 -0.00489 -0.00018 3.14153 -3.14040 0.00131 3.10534 -0.03757 -0.02124 3.11904 3.14019 -0.00084 0.00094 -3.14009 0.00180 -3.13993 3.14120 -0.00053 -3.14087 0.00079 0.00015 -3.14136 -0.00063 3.14089 3.14110 -0.00056</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">0.000050 0.000009 0.002961 0.000597</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">-4.946011e-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="34">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 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">16 3 5 7 8 9 10 13 11 19 20 12 14 15 9 21 10 22 23 24 12 25 26 27 28 29 16 30 17 31 18 18 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8268 1.409 1.4789 1.4152 1.4174 1.4141 1.423 1.5194 1.5017 1.1126 1.1093 1.4771 1.4239 1.4247 1.4161 1.0942 1.4062 1.0945 1.0968 1.0971 1.3621 1.0975 1.1006 1.1066 1.1039 1.1066 1.4051 1.0951 1.4081 1.0946 1.4069 1.4166 1.0952 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">3 2 2 7 9 9 10 2 2 2 11 11 19 12 12 14 3 3 9 3 3 10 4 4 7 4 4 8 5 5 12 6 6 11 4 4 4 27 27 28 6 6 16 6 6 17 1 1 14 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">5 7 8 8 10 13 13 11 19 20 19 20 20 14 15 15 9 21 21 10 22 22 7 23 23 8 24 24 12 25 25 11 26 26 27 28 29 28 29 29 16 30 30 17 31 31 14 18 18 18 32 32 17 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">117.1287 124.829 115.2976 119.8727 117.652 121.5814 120.7665 107.2811 108.5061 110.3227 110.8475 111.3349 108.5131 118.2409 123.3666 118.3921 119.3146 121.4176 119.2668 119.8361 118.6574 121.5065 121.8261 119.349 118.8249 121.4985 119.3992 119.1023 123.4522 115.0382 121.5046 126.9314 115.2234 117.8451 111.4625 111.4788 111.4389 107.6088 107.0237 107.6002 119.7716 120.1152 120.1131 120.6964 120.0276 119.2759 118.7734 118.9337 122.2929 120.9577 119.9691 119.0732 117.8892 120.8371 121.2736</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 3 3 3 2 2 8 8 2 2 7 7 10 10 13 13 9 9 13 13 9 9 9 10 10 10 2 2 19 19 20 20 14 14 15 15 12 12 15 15 12 12 14 14 3 3 21 21 3 3 22 22 5 5 25 25 6 6 30 30 6 6 31 31 1 1 14 14 15 15 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 3 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 8 11 19 20 9 21 9 21 10 22 10 22 7 23 7 23 8 24 8 24 27 28 29 27 28 29 12 25 12 25 12 25 11 26 11 26 16 30 16 30 17 31 17 31 4 23 4 23 4 24 4 24 6 26 6 26 1 18 1 18 18 32 18 32 17 33 17 33 16 33 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">2.9145 -177.4078 175.3955 55.5832 -63.1694 179.7184 0.0675 0.0544 -179.5965 -179.7374 0.1843 -0.0424 179.8792 -0.0388 179.8874 -179.9506 -0.0244 0.0512 -179.9548 179.9638 -0.0423 -120.095 0.171 120.4099 59.9959 -179.7381 -59.4992 128.4668 -52.3403 -113.2279 65.9651 7.6696 -173.1374 179.7658 -0.1615 -0.0051 -179.9324 -179.6733 0.1905 0.1092 179.973 179.6336 -0.2455 -0.1369 179.9839 -0.0134 -179.9399 179.6452 -0.2814 -0.0114 179.9946 -179.9308 0.0753 177.9172 -2.1571 -1.2251 178.7005 179.9186 -0.0466 0.0548 -179.9105 0.1013 -179.8996 179.9814 -0.0195 -179.9574 0.0415 0.0078 -179.9932 -0.0348 179.9663 179.9661</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.680177"
                                 y3="-1.595813"
                                 z3="0.633006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.59668"
                                 y3="0.414162"
                                 z3="0.102455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.957054"
                                 y3="0.196475"
                                 z3="0.014408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.738587"
                                 y3="0.03424"
                                 z3="0.005902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.709023"
                                 y3="-0.563264"
                                 z3="-0.52131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.122612"
                                 y3="-0.086341"
                                 z3="-0.384762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.57119"
                                 y3="-0.881757"
                                 z3="-0.62753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.707489"
                                 y3="1.204012"
                                 z3="0.65772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.970726"
                                 y3="-0.950729"
                                 z3="-0.623986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.092525"
                                 y3="1.112315"
                                 z3="0.646771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.655321"
                                 y3="-0.024791"
                                 z3="-0.228488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.775255"
                                 y3="-0.604923"
                                 z3="-0.672193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.231235"
                                 y3="-0.039799"
                                 z3="0.009597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.147228"
                                 y3="-0.98969"
                                 z3="-0.050365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.40266"
                                 y3="1.289442"
                                 z3="-0.452103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.420187"
                                 y3="-0.487877"
                                 z3="0.215454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.690336"
                                 y3="1.762425"
                                 z3="-0.183745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.716579"
                                 y3="0.875632"
                                 z3="0.155646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.884962"
                                 y3="-1.550189"
                                 z3="-0.053231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.931023"
                                 y3="-0.601036"
                                 z3="-1.604197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.99846"
                                 y3="-1.657295"
                                 z3="-1.122326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.190471"
                                 y3="2.026396"
                                 z3="1.14643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.45911"
                                 y3="-1.787692"
                                 z3="-1.121727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.687815"
                                 y3="1.881153"
                                 z3="1.13865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.656027"
                                 y3="0.881769"
                                 z3="0.387732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.75443"
                                 y3="-1.516856"
                                 z3="-1.27459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.625134"
                                 y3="-0.086759"
                                 z3="1.034808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.613113"
                                 y3="-0.920964"
                                 z3="-0.521352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.67521"
                                 y3="0.842956"
                                 z3="-0.472036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.949207"
                                 y3="-2.059152"
                                 z3="0.007682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.61327"
                                 y3="1.990174"
                                 z3="-0.721613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.897799"
                                 y3="2.831328"
                                 z3="-0.239241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.721518"
                                 y3="1.237145"
                                 z3="0.367331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.6235999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO/c1-13-7-9-16(10-8-13)18-11-3-5-14-4-2-6-15(17)12-14/h2-10,12H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,11,15,12,18,9,10,7,8,5,14,4,6,16,3,1,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s1s14;s15;s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">249.5838 29.7984 13.1217 30.6412 68.1247 5.7468 45.9961 4.6810 1.4428 12.1428</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14048.7151 -782.9582 -300.1901 -627.2043 131.3428 -299.1644 -8.8768 105.1941 -16.9271 -2407.1619 -2529.2315 -183.4833 89.4436 42.3251 -79.9043</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="-6.67434"
                                 y3="-1.104573"
                                 z3="-2.068749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.618293"
                                 y3="0.595841"
                                 z3="-0.018056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.000368"
                                 y3="0.327807"
                                 z3="-0.075692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.834219"
                                 y3="0.021101"
                                 z3="-0.235323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.719646"
                                 y3="-0.549157"
                                 z3="0.243947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.141376"
                                 y3="-0.039478"
                                 z3="-0.22973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.579786"
                                 y3="-0.958126"
                                 z3="0.039794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.829393"
                                 y3="1.460683"
                                 z3="-0.27148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.986972"
                                 y3="-1.094353"
                                 z3="-0.041277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.224382"
                                 y3="1.301716"
                                 z3="-0.349206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.673242"
                                 y3="-0.002818"
                                 z3="0.372108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.737228"
                                 y3="-0.487678"
                                 z3="-0.326647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.343406"
                                 y3="-0.131611"
                                 z3="-0.322597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.110428"
                                 y3="-0.676255"
                                 z3="-1.056063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.57376"
                                 y3="0.99947"
                                 z3="0.644058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.454315"
                                 y3="-0.270529"
                                 z3="-0.994945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.926792"
                                 y3="1.387324"
                                 z3="0.685445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.891547"
                                 y3="0.755047"
                                 z3="-0.136807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.040575"
                                 y3="-1.040931"
                                 z3="1.188926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.788665"
                                 y3="-1.289356"
                                 z3="-0.579393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.96343"
                                 y3="-1.850522"
                                 z3="0.184805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.360117"
                                 y3="2.445478"
                                 z3="-0.360172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.427434"
                                 y3="-2.094847"
                                 z3="0.048274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.854669"
                                 y3="2.186799"
                                 z3="-0.501048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.785176"
                                 y3="0.820246"
                                 z3="1.089442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.552677"
                                 y3="-1.299584"
                                 z3="-1.046383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.85526"
                                 y3="0.444337"
                                 z3="0.471689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.649465"
                                 y3="-1.187176"
                                 z3="-0.219665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.731851"
                                 y3="0.236479"
                                 z3="-1.2912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.809022"
                                 y3="-1.47796"
                                 z3="-1.738541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.851383"
                                 y3="1.506985"
                                 z3="1.291248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.245837"
                                 y3="2.18862"
                                 z3="1.360492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.943607"
                                 y3="1.051718"
                                 z3="-0.108462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.6235999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO/c1-13-7-9-16(10-8-13)18-11-3-5-14-4-2-6-15(17)12-14/h2-10,12H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,11,15,12,18,9,10,7,8,5,14,4,6,16,3,1,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s1s14;s15;s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 8.710024 0.000000 9.981181 1.409006 0.000000 12.692228 4.260465 2.854866 0.000000 7.767115 1.478930 2.464332 5.168535 0.000000 4.122894 4.806546 6.154644 8.975801 3.923217 0.000000 10.469694 2.503121 1.415163 2.473266 2.896435 6.789004 0.000000 10.960800 2.387706 1.417400 2.468407 3.738402 7.130487 2.451496 0.000000 11.836255 3.768991 2.443423 1.414115 4.311457 8.198677 1.416087 2.814462 0.000000 12.260777 3.689417 2.443265 1.422970 4.906140 8.473428 2.821862 1.406168 2.427413 0.000000 6.571517 2.400365 3.715542 6.535793 1.501682 2.540716 4.371646 4.778050 5.779304 6.083097 0.000000 5.271675 3.539599 4.813815 7.589072 2.523011 1.477129 5.350349 5.898002 6.757540 7.187938 1.362136 0.000000 14.159552 5.779174 4.374243 1.519402 6.661045 10.485598 3.870309 3.858277 2.561015 2.558397 8.047723 9.087613 0.000000 2.789737 5.959356 7.247944 10.002796 5.003578 1.423859 7.773013 8.259711 9.163366 9.568213 3.782518 2.489917 11.490210 0.000000 4.626005 5.249641 6.647431 9.499505 4.581667 1.424737 7.441138 7.473794 8.839678 8.859189 3.080835 2.554747 11.018089 2.446729 0.000000 1.826786 7.192127 8.525532 11.317821 6.303196 2.447167 9.119125 9.471416 10.517064 10.813117 4.979876 3.782924 12.816123 1.405127 2.799235 0.000000 4.104761 6.630196 8.033790 10.886402 5.985578 2.461914 8.847591 8.808625 10.245465 10.204125 4.485908 3.835790 12.404881 2.820933 1.408133 2.418774 0.000000 2.793448 7.512466 8.902383 11.749127 6.749355 2.864148 9.626645 9.747447 11.035016 11.131390 5.297553 4.340366 13.265921 2.462934 2.457973 1.406904 1.416554 0.000000 8.374748 2.114139 2.704348 5.112282 1.112575 4.528157 2.788360 4.020991 4.134042 5.035682 2.163801 3.212357 6.545017 5.630790 5.074663 6.895390 6.462150 7.282679 0.000000 7.612409 2.134795 2.785779 5.224299 1.109300 4.138801 2.878101 4.111393 4.237142 5.142201 2.167419 2.662085 6.661152 4.960263 5.076052 6.339202 6.436682 7.000049 1.803365 0.000000 9.925803 2.799150 2.194161 3.452667 2.594536 6.381252 1.094209 3.452850 2.172009 3.915824 4.083439 4.920885 4.732473 7.277233 7.146204 8.645613 8.543413 9.235965 2.315399 2.372449 0.000000 10.780186 2.563621 2.166766 3.466175 4.037931 6.961424 3.434057 1.094489 3.908805 2.187189 4.774763 5.881109 4.744406 8.126409 7.153885 9.245206 8.419374 9.407482 4.464866 4.539758 4.348560 0.000000 12.325395 4.664092 3.431511 2.173279 4.958902 8.816253 2.169334 3.911237 1.096820 3.425764 6.457530 7.352274 2.768175 9.705811 9.536836 11.082820 10.942646 11.673709 4.653639 4.749838 2.479848 5.005515 0.000000 13.048635 4.550968 3.432755 2.182035 5.865913 9.271394 3.918948 2.163721 3.424945 1.097128 6.940493 8.051095 2.761016 10.383076 9.571640 11.583415 10.875975 11.838757 6.037363 6.144444 5.012945 2.511882 4.337832 0.000000 6.954233 2.655856 3.991288 6.797795 2.203319 2.833905 4.828794 4.853505 6.185620 6.198089 1.097511 2.149971 8.305042 4.230840 2.829610 5.228319 4.199736 5.251949 2.609069 3.116472 4.690780 4.682543 6.941060 6.963093 0.000000 5.226347 3.834728 4.931618 7.547732 2.718738 2.186036 5.257237 6.098051 6.619619 7.292554 2.113557 1.100576 9.001573 2.632627 3.496858 4.035391 4.647941 4.886167 3.433432 2.387480 4.713234 6.215457 7.110039 8.204939 3.105556 0.000000 14.831124 6.258000 4.887042 2.182567 7.208043 11.029600 4.520301 4.218159 3.295115 2.886258 8.540797 9.670668 1.106616 12.114761 11.443793 13.409207 12.818572 13.763775 7.011447 7.351683 5.410978 4.990278 3.538514 2.825731 8.670644 9.687883 0.000000 14.442899 6.292443 4.891831 2.180665 6.974554 10.851708 4.084370 4.648312 2.670077 3.477412 8.427358 9.413328 1.103850 11.800665 11.466832 13.158661 12.868937 13.679843 6.758917 6.870985 4.750005 5.622671 2.415178 3.831995 8.768505 9.239887 1.783860 0.000000 14.489353 6.255049 4.885973 2.182263 7.221144 10.928401 4.520871 4.215173 3.296633 2.882617 8.571432 9.545586 1.106604 11.879728 11.495400 13.199235 12.863624 13.682051 7.249551 7.144416 5.410361 4.985835 3.541132 2.819912 8.862730 9.413920 1.779385 1.783751 0.000000 2.908351 6.059411 7.238346 9.874156 5.030086 2.188948 7.617557 8.314642 8.966457 9.552970 4.057586 2.695632 11.322288 1.095149 3.445256 2.172053 3.915989 3.448011 5.681518 4.745305 7.050118 8.287932 9.427904 10.409071 4.735281 2.366853 12.026463 11.562373 11.676094 0.000000 5.720561 4.745783 6.123886 8.943039 4.251683 2.188382 7.000202 6.861270 8.365547 8.243252 2.805106 2.799573 10.450991 3.444068 1.094648 3.893776 2.165327 3.441998 4.652921 4.956689 6.805081 6.495436 9.113560 8.914584 2.186675 3.876594 10.790417 10.945738 10.967591 4.359655 0.000000 4.964418 7.180085 8.574681 11.402298 6.658009 3.452823 9.462445 9.249488 10.837585 10.645899 5.166036 4.724336 12.911441 3.916173 2.173292 3.411593 1.095241 2.171170 7.069541 7.230123 9.224369 8.780040 11.575349 11.255512 4.673694 5.621392 13.246556 13.423179 13.388903 5.011213 2.490549 0.000000 2.926572 8.574505 9.970345 12.819950 7.836609 3.957572 10.714628 10.781993 12.122246 12.172938 6.376557 5.433575 14.337534 3.451195 3.453243 2.179950 2.193277 1.093457 8.355211 8.092616 10.327555 10.400608 12.765896 12.854509 6.278123 5.955707 14.822684 14.764240 14.745595 4.345349 4.348880 2.516505 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4638756 0.0882450 0.0853408</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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 51143 LenC2= 7961 LenP2D= 25386.</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= 218 RedAO= T EigKep= 7.48D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</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">-1152.61302016719</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.70930689119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096286723998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.88878945355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179482562369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.89768032791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008890874356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92592949230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028249164387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92691114524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000981652946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92697318574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062040494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92699293099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019745250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92700991491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016983925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92700993052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92701008644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92701017524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92701018829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92701018877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92701018883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92701018879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-1152.92701019</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">1.148968052690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.089760671132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.595252232296e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   402653184 MDV=   117565125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565125 LenY=   117517160</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=  23871 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">6.51575421e-01 1.78297343e-02 -4.28645009e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 8 6 6 6 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033198348 -0.028951613 0.011095980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009997088 0.001746154 0.000754549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001023943 0.011542077 0.006927379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006815559 -0.001425206 -0.000686848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005219746 0.007033763 0.004525579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007545400 -0.004500603 -0.002744814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002857663 -0.003587146 -0.002274362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000640804 -0.000956388 -0.000546859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001675619 -0.003365483 -0.002008254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003672338 0.003141294 0.002049578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012237393 0.002371843 -0.000857554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018907222 -0.003673399 -0.002592885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011179797 -0.000791392 -0.000093901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000479151 -0.000844703 -0.002985996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004485159 0.007719402 0.000475268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015547335 0.013074234 -0.004974939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000368657 0.010424863 0.000192189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005681849 0.004873892 0.001092533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000883276 -0.004251120 -0.002316549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204323 -0.004205390 -0.002931747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004545789 -0.004655500 -0.002983994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003378567 0.002485323 0.001403249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003004727 -0.003085159 -0.001771437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142634 0.003127832 0.002008185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002313430 -0.000558784 0.000436549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004037383 -0.005288346 -0.000393656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002688189 0.000634813 0.004336007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243383 -0.003819092 -0.002338531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002883943 0.004101540 -0.001228552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000515688 -0.003524846 0.000175360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003011497 0.001553492 -0.001939206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001146174 0.003296441 -0.000341314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003519415 0.000357208 0.000538994</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033198348</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006629498</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94239225564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94256325438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170998747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94256364716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000392779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94270737781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143730650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94270567014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001707675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94270788925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002219115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94270792203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94270795516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94270795607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94270795613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94270795617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1152.94270796</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.148039637852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.051237030620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.576481591942e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   402653184 MDV=   117565125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117565125 LenY=   117517160</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">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 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 V V V V V V V V V 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="218">-100.704852 -18.789193 -9.973211 -9.963871 -9.960076 -9.937022 -9.926213 -9.925570 -9.925427 -9.923772 -9.920331 -9.920233 -9.908796 -9.904555 -9.903544 -9.902183 -9.900384 -9.889765 -9.183873 -7.009611 -6.995923 -6.995580 -0.963802 -0.815503 -0.775571 -0.770904 -0.739288 -0.706154 -0.687664 -0.676490 -0.673152 -0.637229 -0.603539 -0.568436 -0.561733 -0.546634 -0.520205 -0.507385 -0.482888 -0.473784 -0.442708 -0.436747 -0.422201 -0.415084 -0.409870 -0.397087 -0.391220 -0.389640 -0.374178 -0.372865 -0.368991 -0.360177 -0.349207 -0.339672 -0.329784 -0.325269 -0.318890 -0.314774 -0.305236 -0.304432 -0.280435 -0.273019 -0.271009 -0.266182 -0.231241 -0.224389 -0.213374 -0.186832 -0.083921 -0.053128 -0.036347 -0.021367 -0.018144 -0.003438 0.060213 0.081473 0.086881 0.091833 0.094325 0.100942 0.101766 0.111432 0.116304 0.129920 0.136495 0.143027 0.153192 0.155951 0.159137 0.164547 0.171113 0.179566 0.183992 0.186253 0.195042 0.201751 0.209299 0.217257 0.226893 0.244336 0.250818 0.255461 0.259908 0.264757 0.273246 0.278451 0.287780 0.294353 0.298832 0.309438 0.313006 0.319156 0.327183 0.331580 0.340013 0.345112 0.349330 0.350987 0.354737 0.357752 0.362693 0.372953 0.378167 0.384451 0.387986 0.394428 0.397963 0.400365 0.405191 0.407935 0.412887 0.427317 0.429866 0.433529 0.446232 0.452890 0.461408 0.465079 0.478445 0.480655 0.504814 0.511049 0.518169 0.535603 0.545041 0.554489 0.596000 0.607894 0.617451 0.626713 0.639512 0.646070 0.658514 0.660210 0.685585 0.688742 0.715698 0.727410 0.745522 0.773185 0.797149 0.806289 0.857161 0.870320 0.875910 0.895975 0.896431 0.919806 0.921941 0.945497 0.950434 0.961971 0.974103 1.009089 1.017036 1.037969 1.042869 1.047554 1.064774 1.085442 1.109345 1.112476 1.128561 1.150400 1.175208 1.207013 1.262187 1.271129 1.272250 1.310328 1.326224 1.342268 1.406429 1.450998 1.475512 1.800458 5.873228 5.905413 5.908940 8.808203 22.274001 22.295126 22.457433 22.515756 22.532050 22.540221 22.575929 22.605599 22.613496 22.637205 22.658418 22.684578 22.702221 22.734930 22.764709 22.783907 41.565508 217.709684</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3936.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T13:20:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.023426 -0.279824 0.368363 0.460873 -0.354107 0.463538 -0.356158 -0.394370 -0.437550 -0.335769 -0.225561 -0.307480 -0.821774 -0.387701 -0.425185 -0.128236 -0.207795 -0.237863 0.225986 0.224011 0.251146 0.254688 0.233871 0.235597 0.276457 0.231296 0.228980 0.224209 0.228734 0.265610 0.256680 0.234622 0.258139</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">0.74383 1.22402 0.97460 1.01037 1.08753 0.93007 1.79367 1.79844 1.79543 0.22804 0.22791 0.22818 0.80748 0.86556 0.82682 0.79071 0.89375 0.83822 1.13236 0.85931 0.94653 0.91021 0.98167 1.13409 1.30590 0.19932 0.33578 0.46254 1.17446 0.81405 0.77609 0.30571 0.76127 0.95414 0.81625 -0.05513 -0.08806 0.19247 1.17440 0.81409 0.75571 0.38526 0.89574 0.90764 0.77498 -0.11637 -0.23589 0.20383 1.17438 0.81411 0.74365 0.67046 0.83586 0.80535 0.95785 0.08672 0.10503 0.18632 1.17440 0.81396 0.76126 0.40493 0.90555 0.84833 0.83883 -0.12194 -0.08521 -0.05672 1.17432 0.81416 0.74699 0.51897 0.92343 0.90956 0.80535 0.04433 0.11184 0.28741 1.17435 0.81411 0.74966 0.54463 0.91852 0.92376 0.78482 0.05556 0.16068 0.24632 1.17440 0.81402 0.75066 0.56118 0.91088 0.92875 0.76653 0.11568 0.15287 0.24977 1.17440 0.81408 0.75240 0.54363 0.91905 0.92444 0.76529 0.08592 0.10271 0.25005 1.17440 0.81400 0.75348 0.50710 0.89712 0.85397 0.84035 0.01481 0.14796 0.17588 1.17442 0.81399 0.75801 0.51620 0.90877 0.85287 0.84290 0.03833 0.21589 0.20079 1.17420 0.81433 0.72321 0.73002 0.87358 0.93151 0.92374 0.15047 0.25755 0.23023 1.17436 0.81400 0.75055 0.54828 0.89861 0.86775 0.85485 0.02689 0.22153 0.21045 1.17436 0.81404 0.75071 0.55962 0.92411 0.84789 0.84506 0.12394 0.16445 0.19379 1.17451 0.81394 0.74923 0.66156 0.86222 0.85308 0.81566 -0.02348 0.08984 0.10646 1.17442 0.81411 0.75615 0.52540 0.91078 0.85483 0.83809 -0.02735 0.19315 0.17645 1.17438 0.81410 0.75422 0.52884 0.94502 0.83871 0.83031 0.16685 0.08682 0.09798 0.50991 0.27649 0.51361 0.26893 0.51746 0.23687 0.51212 0.23989 0.51680 0.25654 0.51601 0.25434 0.51484 0.24753 0.51562 0.25987 0.50826 0.26330 0.51151 0.26589 0.50825 0.26305 0.51150 0.23241 0.51674 0.25109 0.51482 0.25214 0.51115 0.22990</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O C C C C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.064631 -0.267696 0.348752 0.440606 -0.379732 0.516604 -0.336357 -0.372413 -0.424734 -0.331960 -0.179076 -0.322165 -0.808834 -0.367276 -0.397982 -0.103023 -0.216019 -0.237248 0.213602 0.217460 0.245676 0.247996 0.226670 0.229651 0.237628 0.224505 0.228447 0.222601 0.228703 0.256089 0.232174 0.233036 0.258946</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.49724253e-01 -1.27010481e-01 6.11311062e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3973 -0.3228 1.5538</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1144</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4367 -106.3887 -116.9049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0150 -8.4146 3.3799</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1400 5.1881 -5.3281 -9.0150 -8.4146 3.3799</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">250.9952 2.8251 118.6655 52.0240 61.5946 80.6599 36.1674 0.9604 40.0383 -16.6775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14264.2465 -659.5787 -628.2636 -503.1802 -877.1088 -166.8209 -116.4301 -509.1060 -115.7426 -2453.0685 -2729.7241 -213.2934 -30.0340 -189.2425 -57.8441</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">-1152.942708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.956E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.243E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1040965,3.8572141,-3.9613107,-6.7024385,-6.2560515,2.5128808</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15Cl1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5497243 -0.1270105 0.6113111</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="-6.67434005"
                        y3="-1.10457349"
                        z3="-2.06874877">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002813 -0.000001335 0.000003228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011489 -0.000006593 0.000004725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000023227 0.000015607 0.000001809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009435 -0.000002933 -0.000002823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001811 0.000038273 -0.000014803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013832 -0.000008404 -0.000026779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024977 -0.000008656 -0.000001016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019542 -0.000010850 -0.000001924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015359 0.000007546 0.000004445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020392 0.000004268 -0.000007505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000048797 -0.000011368 -0.000006934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000027946 -0.000002614 0.000001616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016645 0.000000961 -0.000001526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000038488 0.000005385 0.000024113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017046 0.000014669 0.000022301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000030269 -0.000000201 -0.000004848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017250 -0.000003443 -0.000010801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000015470 -0.000005357 -0.000004566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006830 -0.000002882 0.000005691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013838 -0.000014284 0.000004059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002815 -0.000001487 0.000005550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003273 0.000003308 -0.000000344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001501 -0.000001460 0.000001442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002379 0.000001728 -0.000001268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003079 -0.000008612 0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006329 0.000003518 0.000002533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002277 -0.000000955 0.000002402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004283 0.000001491 -0.000005251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005195 0.000007359 0.000004383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000456 -0.000005189 -0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011191 0.000001081 -0.000005521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002885 -0.000004061 0.000002650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002950 -0.000004506 0.000002392</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.61829286"
                        y3="0.59584086"
                        z3="-0.01805557"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.00036833"
                        y3="0.32780746"
                        z3="-0.07569235"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.83421929"
                        y3="0.02110138"
                        z3="-0.23532254"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71964574"
                        y3="-0.5491572"
                        z3="0.243947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.14137592"
                        y3="-0.039478"
                        z3="-0.22972969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.57978568"
                        y3="-0.95812577"
                        z3="0.03979445"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.82939294"
                        y3="1.46068347"
                        z3="-0.27147966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.98697151"
                        y3="-1.09435336"
                        z3="-0.04127701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.22438223"
                        y3="1.301716"
                        z3="-0.3492057"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.67324167"
                        y3="-0.00281775"
                        z3="0.37210845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.73722772"
                        y3="-0.48767839"
                        z3="-0.326647"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.34340591"
                        y3="-0.13161118"
                        z3="-0.32259655"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.11042782"
                        y3="-0.67625531"
                        z3="-1.05606312"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.57376017"
                        y3="0.99947022"
                        z3="0.6440583"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.45431476"
                        y3="-0.27052903"
                        z3="-0.9949451"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.92679225"
                        y3="1.38732422"
                        z3="0.68544509"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.89154692"
                        y3="0.75504714"
                        z3="-0.13680732"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0405746"
                        y3="-1.04093082"
                        z3="1.18892634"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.78866452"
                        y3="-1.28935568"
                        z3="-0.57939273"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.96343031"
                        y3="-1.85052219"
                        z3="0.184805"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.36011664"
                        y3="2.4454778"
                        z3="-0.36017235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.4274336"
                        y3="-2.09484726"
                        z3="0.04827423"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.85466855"
                        y3="2.1867994"
                        z3="-0.50104785"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.78517572"
                        y3="0.82024553"
                        z3="1.08944207"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.55267656"
                        y3="-1.29958372"
                        z3="-1.04638253"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.8552602"
                        y3="0.44433702"
                        z3="0.47168854"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.64946549"
                        y3="-1.18717627"
                        z3="-0.21966535"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.73185115"
                        y3="0.23647943"
                        z3="-1.29119988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.80902194"
                        y3="-1.47796038"
                        z3="-1.73854055"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.8513828"
                        y3="1.50698465"
                        z3="1.29124837"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2458369"
                        y3="2.18862032"
                        z3="1.36049249"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.94360737"
                        y3="1.05171785"
                        z3="-0.10846168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.6235999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15ClO/c1-13-7-9-16(10-8-13)18-11-3-5-14-4-2-6-15(17)12-14/h2-10,12H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,11,15,12,18,9,10,7,8,5,14,4,6,16,3,1,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s1s14;s15;s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s17;s18;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15ClO)]</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="-6.67434"
                        y3="-1.10457"
                        z3="-2.06875"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.61829"
                        y3="0.59584"
                        z3="-0.01806"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.00037"
                        y3="0.32781"
                        z3="-0.07569"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.83422"
                        y3="0.0211"
                        z3="-0.23532"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.71965"
                        y3="-0.54916"
                        z3="0.24395"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.14138"
                        y3="-0.03948"
                        z3="-0.22973"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.57979"
                        y3="-0.95813"
                        z3="0.03979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.82939"
                        y3="1.46068"
                        z3="-0.27148"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.98697"
                        y3="-1.09435"
                        z3="-0.04128"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.22438"
                        y3="1.30172"
                        z3="-0.34921"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.67324"
                        y3="-0.00282"
                        z3="0.37211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.73723"
                        y3="-0.48768"
                        z3="-0.32665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.34341"
                        y3="-0.13161"
                        z3="-0.3226"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.11043"
                        y3="-0.67626"
                        z3="-1.05606"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.57376"
                        y3="0.99947"
                        z3="0.64406"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.45432"
                        y3="-0.27053"
                        z3="-0.99495"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.92679"
                        y3="1.38732"
                        z3="0.68545"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.89155"
                        y3="0.75505"
                        z3="-0.13681"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.04058"
                        y3="-1.04093"
                        z3="1.18893"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.78867"
                        y3="-1.28936"
                        z3="-0.57939"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.96343"
                        y3="-1.85052"
                        z3="0.18481"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.36012"
                        y3="2.44548"
                        z3="-0.36017"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.42743"
                        y3="-2.09485"
                        z3="0.04827"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.85467"
                        y3="2.1868"
                        z3="-0.50105"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.78518"
                        y3="0.82025"
                        z3="1.08944"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.55268"
                        y3="-1.29958"
                        z3="-1.04638"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.85526"
                        y3="0.44434"
                        z3="0.47169"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.64947"
                        y3="-1.18718"
                        z3="-0.21967"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.73185"
                        y3="0.23648"
                        z3="-1.2912"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.80902"
                        y3="-1.47796"
                        z3="-1.73854"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.85138"
                        y3="1.50699"
                        z3="1.29125"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.24584"
                        y3="2.18862"
                        z3="1.36049"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.94361"
                        y3="1.05172"
                        z3="-0.10846"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C16H15ClO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.6235999999999</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/C16H15ClO/c1-13-7-9-16(10-8-13)18-11-3-5-14-4-2-6-15(17)12-14/h2-10,12H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,11,15,12,18,9,10,7,8,5,14,4,6,16,3,1,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s1s14;s15;s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s17;s18;/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-4313.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=000258013-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">000258013</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 12 12 12 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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">0.000129 0.000035 0.061220 0.014390</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">-2.658006e-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">1173.7731356088</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-6.67434"
                                 y3="-1.104573"
                                 z3="-2.068749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.618293"
                                 y3="0.595841"
                                 z3="-0.018056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.000368"
                                 y3="0.327807"
                                 z3="-0.075692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.834219"
                                 y3="0.021101"
                                 z3="-0.235323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.719646"
                                 y3="-0.549157"
                                 z3="0.243947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.141376"
                                 y3="-0.039478"
                                 z3="-0.22973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.579786"
                                 y3="-0.958126"
                                 z3="0.039794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.829393"
                                 y3="1.460683"
                                 z3="-0.27148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.986972"
                                 y3="-1.094353"
                                 z3="-0.041277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.224382"
                                 y3="1.301716"
                                 z3="-0.349206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.673242"
                                 y3="-0.002818"
                                 z3="0.372108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.737228"
                                 y3="-0.487678"
                                 z3="-0.326647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.343406"
                                 y3="-0.131611"
                                 z3="-0.322597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.110428"
                                 y3="-0.676255"
                                 z3="-1.056063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.57376"
                                 y3="0.99947"
                                 z3="0.644058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.454315"
                                 y3="-0.270529"
                                 z3="-0.994945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.926792"
                                 y3="1.387324"
                                 z3="0.685445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.891547"
                                 y3="0.755047"
                                 z3="-0.136807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.040575"
                                 y3="-1.040931"
                                 z3="1.188926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.788665"
                                 y3="-1.289356"
                                 z3="-0.579393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.96343"
                                 y3="-1.850522"
                                 z3="0.184805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.360117"
                                 y3="2.445478"
                                 z3="-0.360172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.427434"
                                 y3="-2.094847"
                                 z3="0.048274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.854669"
                                 y3="2.186799"
                                 z3="-0.501048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.785176"
                                 y3="0.820246"
                                 z3="1.089442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.552677"
                                 y3="-1.299584"
                                 z3="-1.046383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.85526"
                                 y3="0.444337"
                                 z3="0.471689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.649465"
                                 y3="-1.187176"
                                 z3="-0.219665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.731851"
                                 y3="0.236479"
                                 z3="-1.2912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.809022"
                                 y3="-1.47796"
                                 z3="-1.738541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.851383"
                                 y3="1.506985"
                                 z3="1.291248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.245837"
                                 y3="2.18862"
                                 z3="1.360492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.943607"
                                 y3="1.051718"
                                 z3="-0.108462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.6235999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO/c1-13-7-9-16(10-8-13)18-11-3-5-14-4-2-6-15(17)12-14/h2-10,12H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,11,15,12,18,9,10,7,8,5,14,4,6,16,3,1,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s1s14;s15;s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 8.710024 0.000000 9.981180 1.409005 0.000000 12.692228 4.260465 2.854866 0.000000 7.767115 1.478929 2.464331 5.168535 0.000000 4.122894 4.806546 6.154644 8.975801 3.923217 0.000000 10.469694 2.503121 1.415163 2.473266 2.896435 6.789004 0.000000 10.960799 2.387706 1.417400 2.468407 3.738402 7.130487 2.451496 0.000000 11.836256 3.768991 2.443424 1.414114 4.311457 8.198678 1.416087 2.814461 0.000000 12.260776 3.689417 2.443266 1.422971 4.906140 8.473428 2.821862 1.406167 2.427412 0.000000 6.571516 2.400365 3.715541 6.535793 1.501682 2.540716 4.371647 4.778050 5.779304 6.083097 0.000000 5.271675 3.539599 4.813815 7.589071 2.523012 1.477128 5.350349 5.898002 6.757541 7.187938 1.362136 0.000000 14.159552 5.779174 4.374243 1.519402 6.661044 10.485598 3.870309 3.858277 2.561014 2.558397 8.047723 9.087613 0.000000 2.789737 5.959357 7.247944 10.002796 5.003578 1.423858 7.773014 8.259711 9.163366 9.568213 3.782517 2.489917 11.490210 0.000000 4.626004 5.249641 6.647430 9.499504 4.581667 1.424737 7.441138 7.473794 8.839678 8.859189 3.080835 2.554746 11.018089 2.446728 0.000000 1.826786 7.192127 8.525532 11.317821 6.303196 2.447167 9.119126 9.471417 10.517064 10.813117 4.979876 3.782924 12.816123 1.405127 2.799235 0.000000 4.104761 6.630196 8.033789 10.886401 5.985578 2.461914 8.847591 8.808624 10.245465 10.204125 4.485907 3.835790 12.404881 2.820932 1.408133 2.418774 0.000000 2.793448 7.512466 8.902383 11.749126 6.749355 2.864148 9.626645 9.747448 11.035016 11.131390 5.297552 4.340365 13.265921 2.462934 2.457973 1.406904 1.416554 0.000000 8.374748 2.114140 2.704347 5.112281 1.112575 4.528157 2.788360 4.020990 4.134042 5.035681 2.163802 3.212357 6.545017 5.630790 5.074663 6.895390 6.462150 7.282679 0.000000 7.612409 2.134795 2.785778 5.224299 1.109300 4.138802 2.878100 4.111393 4.237143 5.142200 2.167419 2.662086 6.661152 4.960264 5.076052 6.339203 6.436682 7.000050 1.803365 0.000000 9.925803 2.799150 2.194161 3.452667 2.594536 6.381252 1.094209 3.452849 2.172010 3.915824 4.083439 4.920885 4.732473 7.277233 7.146203 8.645613 8.543412 9.235965 2.315398 2.372448 0.000000 10.780187 2.563621 2.166767 3.466175 4.037931 6.961425 3.434057 1.094490 3.908805 2.187189 4.774764 5.881110 4.744406 8.126409 7.153885 9.245206 8.419374 9.407483 4.464866 4.539759 4.348560 0.000000 12.325395 4.664092 3.431511 2.173278 4.958902 8.816254 2.169334 3.911237 1.096820 3.425764 6.457531 7.352274 2.768174 9.705811 9.536836 11.082820 10.942646 11.673709 4.653639 4.749838 2.479849 5.005515 0.000000 13.048635 4.550968 3.432756 2.182035 5.865913 9.271394 3.918948 2.163721 3.424945 1.097128 6.940493 8.051096 2.761016 10.383077 9.571640 11.583415 10.875975 11.838757 6.037363 6.144444 5.012945 2.511882 4.337831 0.000000 6.954233 2.655856 3.991288 6.797796 2.203319 2.833905 4.828795 4.853505 6.185621 6.198089 1.097512 2.149971 8.305043 4.230840 2.829609 5.228319 4.199735 5.251948 2.609069 3.116473 4.690780 4.682544 6.941061 6.963093 0.000000 5.226346 3.834729 4.931619 7.547732 2.718739 2.186036 5.257238 6.098051 6.619620 7.292554 2.113557 1.100577 9.001573 2.632627 3.496858 4.035391 4.647941 4.886167 3.433433 2.387481 4.713234 6.215458 7.110040 8.204939 3.105557 0.000000 14.831123 6.258000 4.887042 2.182568 7.208043 11.029600 4.520300 4.218159 3.295114 2.886258 8.540797 9.670668 1.106617 12.114761 11.443792 13.409207 12.818571 13.763775 7.011446 7.351682 5.410978 4.990277 3.538513 2.825731 8.670644 9.687883 0.000000 14.442899 6.292442 4.891830 2.180664 6.974553 10.851708 4.084369 4.648311 2.670076 3.477412 8.427357 9.413328 1.103850 11.800665 11.466831 13.158661 12.868936 13.679843 6.758916 6.870984 4.750005 5.622671 2.415177 3.831994 8.768505 9.239887 1.783860 0.000000 14.489353 6.255048 4.885973 2.182263 7.221144 10.928400 4.520870 4.215173 3.296632 2.882617 8.571432 9.545587 1.106604 11.879728 11.495400 13.199235 12.863624 13.682051 7.249550 7.144416 5.410361 4.985835 3.541131 2.819911 8.862730 9.413920 1.779385 1.783751 0.000000 2.908350 6.059411 7.238346 9.874155 5.030086 2.188948 7.617558 8.314642 8.966458 9.552970 4.057585 2.695632 11.322288 1.095150 3.445256 2.172053 3.915989 3.448011 5.681518 4.745305 7.050118 8.287932 9.427904 10.409072 4.735281 2.366853 12.026463 11.562373 11.676094 0.000000 5.720561 4.745784 6.123886 8.943039 4.251683 2.188382 7.000203 6.861270 8.365548 8.243252 2.805106 2.799572 10.450991 3.444067 1.094648 3.893776 2.165326 3.441998 4.652922 4.956689 6.805080 6.495436 9.113561 8.914584 2.186675 3.876595 10.790417 10.945738 10.967592 4.359655 0.000000 4.964417 7.180085 8.574681 11.402298 6.658009 3.452822 9.462446 9.249488 10.837585 10.645898 5.166036 4.724336 12.911441 3.916172 2.173292 3.411592 1.095241 2.171170 7.069541 7.230123 9.224368 8.780040 11.575350 11.255513 4.673694 5.621392 13.246556 13.423178 13.388903 5.011213 2.490548 0.000000 2.926571 8.574505 9.970344 12.819949 7.836609 3.957572 10.714628 10.781992 12.122246 12.172938 6.376556 5.433574 14.337533 3.451194 3.453243 2.179950 2.193277 1.093457 8.355211 8.092616 10.327555 10.400608 12.765896 12.854509 6.278123 5.955707 14.822684 14.764239 14.745594 4.345348 4.348880 2.516505 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15ClO</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="6.445719"
                                 y3="-1.467341"
                                 z3="0.564655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.012812"
                                 y3="0.565987"
                                 z3="0.136462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.379601"
                                 y3="0.226047"
                                 z3="0.096142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-6.18603"
                                 y3="-0.290639"
                                 z3="0.181314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.102758"
                                 y3="-0.192887"
                                 z3="-0.748492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.7660"
                                 y3="0.210528"
                                 z3="-0.237019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.929478"
                                 y3="-0.820938"
                                 z3="-0.681124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.224454"
                                 y3="1.01519"
                                 z3="0.916204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.323371"
                                 y3="-1.06506"
                                 z3="-0.628508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.60578"
                                 y3="0.754637"
                                 z3="0.953035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.262182"
                                 y3="0.418777"
                                 z3="-0.61486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.384938"
                                 y3="-0.302759"
                                 z3="-0.34243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.680754"
                                 y3="-0.558158"
                                 z3="0.23439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.807124"
                                 y3="-0.713399"
                                 z3="0.062636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.10793"
                                 y3="1.582114"
                                 z3="-0.415093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.131746"
                                 y3="-0.25883"
                                 z3="0.177197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.443531"
                                 y3="2.011537"
                                 z3="-0.294248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.479963"
                                 y3="1.093335"
                                 z3="0.00465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.47423"
                                 y3="-0.107655"
                                 z3="-1.793751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.094148"
                                 y3="-1.26507"
                                 z3="-0.464069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.299916"
                                 y3="-1.44984"
                                 z3="-1.317856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.777854"
                                 y3="1.818419"
                                 z3="1.510577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.740858"
                                 y3="-1.879177"
                                 z3="-1.233431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.248558"
                                 y3="1.372848"
                                 z3="1.592051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.301364"
                                 y3="1.504968"
                                 z3="-0.767128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.273194"
                                 y3="-1.385376"
                                 z3="-0.178959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-8.262038"
                                 y3="0.325397"
                                 z3="-0.09125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.963595"
                                 y3="-1.402775"
                                 z3="-0.417613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.011608"
                                 y3="-0.80301"
                                 z3="1.261597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.575994"
                                 y3="-1.774299"
                                 z3="0.205544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.328759"
                                 y3="2.31532"
                                 z3="-0.646517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.692775"
                                 y3="3.069118"
                                 z3="-0.431922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.518871"
                                 y3="1.421042"
                                 z3="0.099125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.6235999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO/c1-13-7-9-16(10-8-13)18-11-3-5-14-4-2-6-15(17)12-14/h2-10,12H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,11,15,12,18,9,10,7,8,5,14,4,6,16,3,1,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s1s14;s15;s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4638759 0.0882450 0.0853409</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= 10153 NPrTT= 51143 LenC2= 7961 LenP2D= 25386.</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= 218 RedAO= T EigKep= 7.48D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</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">-1152.65888208065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.74282692344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083944842787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.90613819663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163311273197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.91359727650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007459079864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94132000946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027722732963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94246709156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001147082101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94253736616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070274598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94255995557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022589415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94256228774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002332162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94264246643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080178691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94264260298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94264258948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94264273548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94264274051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94264274088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94264274092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94264274092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1152.94264274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.148039731020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.051237029312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.576481519942e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   402653184 MDV=   117564765</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   117564765 LenY=   117516800</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=  23871 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652632 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=290185819.</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= 23871 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 6.84D+02 1.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.59D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 5.83D-01 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.79D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 5.11D-08 2.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 6.63D-12 2.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.11D-15 4.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 478 with 102 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 201.74 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">338.661 -1.439 163.625 7.915 8.844 102.922</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">541.765 -11.502 333.184 25.280 27.153 179.222</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">PT1699.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T13:27:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.70486 -18.78920 -9.97321 -9.96387 -9.96007 -9.93702 -9.92622 -9.92557 -9.92543 -9.92377 -9.92033 -9.92023 -9.90879 -9.90455 -9.90354 -9.90218 -9.90038 -9.88976 -9.18388 -7.00962 -6.99593 -6.99559 -0.96380 -0.81550 -0.77556 -0.77090 -0.73929 -0.70616 -0.68766 -0.67649 -0.67315 -0.63723 -0.60354 -0.56844 -0.56174 -0.54663 -0.52020 -0.50739 -0.48288 -0.47378 -0.44271 -0.43675 -0.42220 -0.41508 -0.40987 -0.39709 -0.39122 -0.38965 -0.37418 -0.37287 -0.36899 -0.36018 -0.34921 -0.33967 -0.32978 -0.32527 -0.31889 -0.31477 -0.30524 -0.30443 -0.28044 -0.27302 -0.27100 -0.26618 -0.23124 -0.22439 -0.21338 -0.18683</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.08392 -0.05313 -0.03634 -0.02137 -0.01815 -0.00344 0.06022 0.08147 0.08688 0.09184 0.09433 0.10094 0.10177 0.11143 0.11630 0.12991 0.13650 0.14302 0.15319 0.15596 0.15913 0.16455 0.17111 0.17956 0.18399 0.18624 0.19504 0.20174 0.20929 0.21726 0.22689 0.24434 0.25082 0.25544 0.25990 0.26474 0.27323 0.27844 0.28776 0.29436 0.29882 0.30944 0.31299 0.31917 0.32717 0.33157 0.34001 0.34511 0.34932 0.35100 0.35474 0.35776 0.36269 0.37296 0.37816 0.38444 0.38799 0.39445 0.39797 0.40036 0.40519 0.40794 0.41289 0.42732 0.42984 0.43354 0.44623 0.45289 0.46140 0.46509 0.47845 0.48067 0.50481 0.51107 0.51817 0.53560 0.54503 0.55451 0.59599 0.60789 0.61744 0.62673 0.63950 0.64608 0.65850 0.66018 0.68560 0.68875 0.71570 0.72743 0.74553 0.77316 0.79715 0.80630 0.85716 0.87031 0.87591 0.89597 0.89642 0.91981 0.92194 0.94550 0.95043 0.96195 0.97411 1.00907 1.01705 1.03796 1.04286 1.04755 1.06478 1.08544 1.10933 1.11245 1.12855 1.15038 1.17520 1.20700 1.26218 1.27114 1.27226 1.31031 1.32621 1.34225 1.40642 1.45099 1.47550 1.80045 5.87322 5.90543 5.90893 8.80818 22.27400 22.29513 22.45743 22.51575 22.53205 22.54022 22.57593 22.60560 22.61350 22.63720 22.65842 22.68458 22.70222 22.73493 22.76471 22.78391 41.56550 217.70967</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O C C C C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.064677 -0.267697 0.348938 0.440647 -0.379799 0.516622 -0.336350 -0.372544 -0.424864 -0.331830 -0.179097 -0.322138 -0.808864 -0.367320 -0.398045 -0.102926 -0.215977 -0.237255 0.213609 0.217473 0.245634 0.248005 0.226697 0.229615 0.237642 0.224494 0.228448 0.222599 0.228700 0.256110 0.232199 0.233009 0.258942</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.064677 -0.267697 0.348938 0.440647 0.051283 0.516622 -0.090716 -0.124539 -0.198167 -0.102215 0.058545 -0.097643 -0.129117 -0.111210 -0.165846 -0.102926 0.017032 0.021687</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.86694477e-01 1.93888952e-01 -5.56925785e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.38660975e+02 -1.43875224e+00 1.63624620e+02 7.91487172e+00 8.84387517e+00 1.02921505e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.0882 -5.1809 -2.6128 -0.0013 -0.0011 0.0012 12.9382 23.2160 33.2666</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        y3="-0.131611"
                        z3="-0.322597"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.110428"
                        y3="-0.676255"
                        z3="-1.056063"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.57376"
                        y3="0.99947"
                        z3="0.644058"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.454315"
                        y3="-0.270529"
                        z3="-0.994945"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.926792"
                        y3="1.387324"
                        z3="0.685445"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.891547"
                        y3="0.755047"
                        z3="-0.136807"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.040575"
                        y3="-1.040931"
                        z3="1.188926"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.788665"
                        y3="-1.289356"
                        z3="-0.579393"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.96343"
                        y3="-1.850522"
                        z3="0.184805"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.360117"
                        y3="2.445478"
                        z3="-0.360172"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.427434"
                        y3="-2.094847"
                        z3="0.048274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.854669"
                        y3="2.186799"
                        z3="-0.501048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.785176"
                        y3="0.820246"
                        z3="1.089442"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.552677"
                        y3="-1.299584"
                        z3="-1.046383"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.85526"
                        y3="0.444337"
                        z3="0.471689"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.649465"
                        y3="-1.187176"
                        z3="-0.219665"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.731851"
                        y3="0.236479"
                        z3="-1.2912"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.809022"
                        y3="-1.47796"
                        z3="-1.738541"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.851383"
                        y3="1.506985"
                        z3="1.291248"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.245837"
                        y3="2.18862"
                        z3="1.360492"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.943607"
                        y3="1.051718"
                        z3="-0.108462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.6235999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15ClO/c1-13-7-9-16(10-8-13)18-11-3-5-14-4-2-6-15(17)12-14/h2-10,12H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,11,15,12,18,9,10,7,8,5,14,4,6,16,3,1,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;s2;;s3;s3;s4s7;s4s8;s5;s6s11;s4;s6;s6;s1s14;s15;s16s17;s5;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
