<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209683</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-5.21754"
                        y3="-1.44209"
                        z3="1.96421"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.19492"
                        y3="3.08323"
                        z3="-0.44863"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.47979"
                        y3="-1.24201"
                        z3="0.12294"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.53662"
                        y3="-0.04555"
                        z3="-0.02727"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.86356"
                        y3="-2.20208"
                        z3="1.15997"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.88259"
                        y3="-0.81775"
                        z3="0.59938"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.63431"
                        y3="-1.95999"
                        z3="-1.23377"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32285"
                        y3="-0.2127"
                        z3="-0.72263"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.41253"
                        y3="0.83353"
                        z3="-0.87456"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.82263"
                        y3="1.20265"
                        z3="0.53704"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.87614"
                        y3="0.6547"
                        z3="-1.6264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.73909"
                        y3="2.0774"
                        z3="-0.28976"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.93176"
                        y3="2.27446"
                        z3="0.40953"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.95875"
                        y3="0.1164"
                        z3="-0.72807"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.50189"
                        y3="0.94128"
                        z3="0.27276"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.4311"
                        y3="-1.19488"
                        z3="-0.88407"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.51041"
                        y3="0.46493"
                        z3="1.11032"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.44278"
                        y3="-1.68423"
                        z3="-0.05163"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.96579"
                        y3="-0.84448"
                        z3="0.93192"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.49453"
                        y3="-3.08273"
                        z3="1.31378"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.73774"
                        y3="-1.7102"
                        z3="2.13071"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.87526"
                        y3="-2.55555"
                        z3="0.84799"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.85539"
                        y3="-0.35656"
                        z3="1.59199"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.55135"
                        y3="-1.68277"
                        z3="0.66896"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.34349"
                        y3="-0.10646"
                        z3="-0.09406"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.35975"
                        y3="-2.77747"
                        z3="-1.16947"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.69068"
                        y3="-2.39489"
                        z3="-1.57817"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.9824"
                        y3="-1.26889"
                        z3="-2.00889"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.08116"
                        y3="-1.18645"
                        z3="-1.15295"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.74666"
                        y3="1.36265"
                        z3="1.0930"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.71964"
                        y3="-0.00252"
                        z3="-2.50649"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.20104"
                        y3="1.63493"
                        z3="-2.05123"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.16741"
                        y3="3.23643"
                        z3="0.85283"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.12031"
                        y3="1.95918"
                        z3="0.39169"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.01252"
                        y3="-1.84057"
                        z3="-1.65393"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.11873"
                        y3="3.93436"
                        z3="-0.05854"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.93495"
                        y3="1.0985"
                        z3="1.88795"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.81449"
                        y3="-2.7012"
                        z3="-0.16885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 17 H 19 Cl 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.63429999999988</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/C17H19ClO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-9,11,19H,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,16,10,17,18,13,11,8,14,9,4,19,12,3,1,2/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s2s9;s10s12;s11;s14;s14;s15;s16;s1s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s13;s15;s16;s2;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-7821.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=000209683.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000209683</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">35 16 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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="39">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 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 12 36 4 5 6 7 8 10 20 21 22 23 24 25 26 27 28 9 29 11 12 13 30 14 31 32 13 33 15 16 17 34 18 35 19 37 19 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.7291 1.3818 0.9874 1.5309 1.5417 1.5411 1.5427 1.4088 1.3994 1.0942 1.0955 1.095 1.0949 1.0956 1.0951 1.0948 1.0946 1.0953 1.3951 1.0917 1.5026 1.4127 1.3995 1.0902 1.5063 1.1095 1.1166 1.3965 1.0851 1.4061 1.4025 1.3948 1.0936 1.3985 1.0885 1.3978 1.0892 1.395 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 4 4 4 5 5 6 3 3 8 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 9 8 8 11 4 4 13 9 9 9 14 14 31 2 2 9 10 10 12 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">36 5 6 7 6 7 7 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 11 12 12 13 30 30 14 31 32 31 32 32 9 13 13 12 33 33 15 16 16 17 34 34 18 35 35 19 37 37 19 38 38 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">111.55 107.8444 112.0858 109.825 109.1062 109.9839 107.9891 119.1112 122.1154 118.748 111.4229 111.2443 111.7231 107.64 107.4997 107.0828 111.9406 110.9722 111.4789 106.8682 108.1164 107.2259 111.2363 112.0396 111.1333 107.0392 107.5853 107.5781 121.8 119.4151 118.7845 121.6573 117.6691 120.6731 121.0817 120.6491 118.2685 111.1325 110.2684 109.5983 111.2702 109.3597 105.0248 115.9169 122.1497 121.9331 118.763 120.2301 121.0061 119.5036 120.6556 119.8404 120.4213 119.2544 120.3231 120.3034 120.2509 119.4457 118.6099 120.7893 120.6008 118.7003 120.6339 120.6658 118.9097 118.966 122.1243</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">36 36 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 3 3 8 8 4 4 29 29 8 8 8 12 12 12 8 8 11 11 4 4 30 30 9 9 31 31 32 32 2 2 9 9 11 11 16 16 11 11 15 15 14 14 34 34 14 14 35 35 15 15 37 37 16 16 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 13 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 29 9 29 13 30 13 30 11 12 11 12 14 31 32 14 31 32 2 13 2 13 12 33 12 33 15 16 15 16 15 16 10 33 10 33 17 34 17 34 18 35 18 35 19 37 19 37 19 38 19 38 1 18 1 18 1 17 1 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-176.9474 3.2592 -73.5626 104.5822 166.3237 -15.5315 46.2857 -135.5695 -179.9577 -59.8388 59.7751 -57.9835 62.1354 -178.2506 60.2946 -179.5866 -59.9726 62.5621 -178.135 -58.6863 -56.8138 62.4891 -178.0623 -176.3353 -57.0324 62.4163 175.9757 -64.2571 56.1267 -65.4883 54.2789 174.6627 53.4766 173.2438 -66.3725 178.9687 -0.7841 0.7608 -178.9919 -178.6729 1.0323 -0.5216 179.1836 179.4988 -0.7609 -0.7469 178.9934 86.1588 -37.7125 -152.8522 -93.5738 142.5549 27.4153 -179.254 0.5398 0.489 -179.7172 0.3097 179.9905 -179.4024 0.2784 70.4064 -109.8109 -166.2944 13.4882 -50.7227 129.0599 179.46 -0.2182 -0.321 -179.9992 179.6354 -0.7513 -0.149 179.4642 -179.5741 0.4733 0.2078 -179.7448 -0.0085 179.9597 -179.6175 0.3506 -0.1072 179.9226 179.8457 -0.1244 -179.9017 0.1115 0.1301 -179.8567 179.9593 -0.0539 -0.0705 179.9163</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">211</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12246 NPrTT= 61181 LenC2= 10789 LenP2D= 34572.</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= 236 RedAO= T EigKep= 4.24D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 13 out of a maximum of 211</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="108">0.00064 0.00197 0.00236 0.00251 0.00542 0.00734 0.01480 0.01536 0.01588 0.01866 0.01959 0.02042 0.02056 0.02078 0.02090 0.02105 0.02111 0.02112 0.02123 0.02128 0.02132 0.02138 0.02144 0.02156 0.02499 0.04752 0.05017 0.05274 0.05320 0.05351 0.05398 0.05493 0.05503 0.05522 0.05597 0.06360 0.10140 0.13335 0.13921 0.14427 0.15015 0.15706 0.15887 0.15967 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16015 0.16029 0.16038 0.16095 0.16130 0.16353 0.17207 0.22007 0.22215 0.22431 0.23261 0.23646 0.24634 0.24978 0.24997 0.25092 0.25463 0.26095 0.27203 0.28225 0.28634 0.28774 0.30620 0.31835 0.31977 0.32655 0.32875 0.34178 0.34201 0.34233 0.34246 0.34278 0.34285 0.34329 0.34367 0.34516 0.34664 0.34718 0.34904 0.34914 0.35008 0.35187 0.35544 0.41176 0.41621 0.41733 0.41775 0.44745 0.45006 0.45300 0.45773 0.45887 0.46222 0.46316 0.47961 0.49807 0.50066</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.69001154D-09.</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">0.00090451 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="201">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 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="201">3.45692 2.67516 1.86894 2.92472 2.94582 2.93020 2.94541 2.68551 2.67709 2.09094 2.08879 2.08764 2.08963 2.08891 2.08984 2.09102 2.08756 2.08910 2.66790 2.07383 2.88660 2.68241 2.66935 2.06629 2.89113 2.08928 2.08816 2.66577 2.07579 2.68337 2.67724 2.66760 2.07007 2.67423 2.07251 2.66234 2.06753 2.65699 2.06726 1.92805 1.90850 1.95946 1.91245 1.88860 1.90665 1.88743 2.09386 2.14491 2.04442 1.92479 1.93392 1.94903 1.89094 1.88337 1.87979 1.95031 1.91088 1.95089 1.87782 1.89309 1.87803 1.92325 1.94942 1.93455 1.88221 1.89037 1.88205 2.15134 2.08384 2.04800 2.11743 2.05393 2.11181 2.11474 2.10122 2.06722 1.98117 1.90288 1.89362 1.90298 1.90517 1.87516 2.04286 2.13319 2.10712 2.09476 2.09056 2.09785 2.10431 2.11135 2.06752 2.11381 2.08136 2.08799 2.11760 2.08914 2.07644 2.07281 2.10962 2.10075 2.06867 2.11062 2.10389 2.07850 2.07873 2.12595 -3.06807 0.07788 -1.04890 2.09146 3.13796 -0.00486 1.04042 -2.10240 3.12828 -1.06128 1.03432 -1.01567 1.07796 -3.10962 1.03539 3.12902 -1.05856 1.06484 -3.13974 -1.06051 -1.04300 1.03561 3.11484 -3.10635 -1.02775 1.05148 -3.12760 -1.03588 1.06327 -1.03714 1.05458 -3.12946 1.01465 3.10637 -1.07767 3.13481 -0.00357 -0.00563 3.13918 -3.13354 0.00597 0.00686 -3.13681 -3.13831 -0.00299 0.00013 3.13545 1.45596 -0.66899 -2.70615 -1.67915 2.47908 0.44193 -3.12664 0.01066 0.00870 -3.13718 0.00051 3.13833 -3.13904 -0.00122 1.10670 -2.03680 -3.05159 0.08810 -1.00791 2.13178 3.12748 -0.01032 -0.00959 3.13579 3.14126 0.00582 0.00153 -3.13392 3.14062 -0.00401 -0.00284 3.13572 0.00146 -3.13794 3.13688 -0.00252 0.00112 3.14112 -3.13747 0.00254 3.14085 -0.00328 -0.00292 3.13613 3.14106 0.00201 0.00105 -3.13800</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="201">0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 -0.00010 -0.00010 -0.00009 -0.00008 -0.00009 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00006 -0.00003 -0.00006 0.00004 0.00000 0.00003 -0.00001 0.00038 0.00037 0.00039 0.00042 0.00041 0.00043 -0.00003 -0.00003 -0.00007 -0.00007 0.00001 0.00000 0.00003 0.00002 0.00122 0.00133 0.00120 0.00132 0.00122 0.00133 0.00003 0.00004 0.00003 0.00004 0.00011 0.00007 0.00000 -0.00004 -0.00011 -0.00012 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="201">3.45692 2.67512 1.86893 2.92474 2.94578 2.93021 2.94540 2.68554 2.67706 2.09094 2.08880 2.08765 2.08963 2.08891 2.08985 2.09101 2.08757 2.08911 2.66789 2.07383 2.88657 2.68245 2.66938 2.06630 2.89115 2.08928 2.08818 2.66576 2.07578 2.68338 2.67725 2.66763 2.07006 2.67424 2.07251 2.66233 2.06752 2.65700 2.06726 1.92810 1.90849 1.95945 1.91240 1.88861 1.90667 1.88747 2.09382 2.14492 2.04444 1.92479 1.93393 1.94906 1.89094 1.88335 1.87978 1.95032 1.91089 1.95092 1.87781 1.89306 1.87800 1.92328 1.94943 1.93455 1.88220 1.89035 1.88202 2.15134 2.08380 2.04804 2.11743 2.05391 2.11183 2.11473 2.10123 2.06723 1.98119 1.90286 1.89365 1.90299 1.90520 1.87508 2.04285 2.13320 2.10713 2.09477 2.09057 2.09785 2.10431 2.11133 2.06754 2.11380 2.08133 2.08804 2.11759 2.08913 2.07647 2.07281 2.10962 2.10075 2.06867 2.11064 2.10388 2.07851 2.07872 2.12596 -3.06822 0.07774 -1.04876 2.09158 3.13810 -0.00475 1.04055 -2.10230 3.12816 -1.06140 1.03421 -1.01580 1.07783 -3.10975 1.03533 3.12895 -1.05862 1.06465 -3.13992 -1.06070 -1.04318 1.03543 3.11466 -3.10659 -1.02798 1.05125 -3.12773 -1.03599 1.06314 -1.03731 1.05444 -3.12962 1.01453 3.10627 -1.07778 3.13492 -0.00352 -0.00549 3.13926 -3.13367 0.00588 0.00670 -3.13694 -3.13837 -0.00301 0.00014 3.13549 1.45643 -0.66854 -2.70560 -1.67871 2.47950 0.44244 -3.12672 0.01057 0.00865 -3.13724 0.00056 3.13839 -3.13902 -0.00119 1.10764 -2.03588 -3.05065 0.08902 -1.00706 2.13262 3.12755 -0.01026 -0.00951 3.13586 3.14129 0.00585 0.00157 -3.13387 3.14059 -0.00406 -0.00289 3.13565 0.00144 -3.13795 3.13686 -0.00253 0.00113 3.14111 -3.13743 0.00255 3.14086 -0.00330 -0.00292 3.13611 3.14106 0.00203 0.00107 -3.13795</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">0.000021 0.000003 0.003376 0.000905</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.828136e-09</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="39">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 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 12 36 4 5 6 7 8 10 20 21 22 23 24 25 26 27 28 9 29 11 12 13 30 14 31 32 13 33 15 16 17 34 18 35 19 37 19 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8293 1.4156 0.989 1.5477 1.5589 1.5506 1.5586 1.4211 1.4167 1.1065 1.1053 1.1047 1.1058 1.1054 1.1059 1.1065 1.1047 1.1055 1.4118 1.0974 1.5275 1.4195 1.4126 1.0934 1.5299 1.1056 1.105 1.4107 1.0985 1.42 1.4167 1.4116 1.0954 1.4151 1.0967 1.4088 1.0941 1.406 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">12 4 4 4 5 5 6 3 3 8 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 9 8 8 11 4 4 13 9 9 9 14 14 31 2 2 9 10 10 12 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">36 5 6 7 6 7 7 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 11 12 12 13 30 30 14 31 32 31 32 32 9 13 13 12 33 33 15 16 16 17 34 34 18 35 35 19 37 37 19 38 38 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">110.4692 109.3489 112.2687 109.5752 108.2086 109.2429 108.142 119.9693 122.8942 117.1365 110.2823 110.8056 111.6711 108.3429 107.9092 107.7041 111.7443 109.4854 111.778 107.591 108.466 107.6029 110.1941 111.6933 110.8414 107.8428 108.3103 107.8333 123.2627 119.3952 117.3418 121.3199 117.6814 120.9977 121.1655 120.3912 118.4432 113.5129 109.0271 108.4962 109.0325 109.158 107.4389 117.0474 122.2231 120.7291 120.0212 119.7803 120.1982 120.5683 120.9716 118.46 121.1125 119.2534 119.6332 121.3296 119.6991 118.9712 118.7634 120.8722 120.3643 118.5263 120.9296 120.5441 119.0894 119.1026 121.8079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">36 36 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 3 3 8 8 4 4 29 29 8 8 8 12 12 12 8 8 11 11 4 4 30 30 9 9 31 31 32 32 2 2 9 9 11 11 16 16 11 11 15 15 14 14 34 34 14 14 35 35 15 15 37 37 16 16 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">9 13 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 29 9 29 13 30 13 30 11 12 11 12 14 31 32 14 31 32 2 13 2 13 12 33 12 33 15 16 15 16 15 16 10 33 10 33 17 34 17 34 18 35 18 35 19 37 19 37 19 38 19 38 1 18 1 18 1 17 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-175.7874 4.4624 -60.0977 119.832 179.7919 -0.2785 59.6116 -120.4587 179.2373 -60.8068 59.2624 -58.1935 61.7625 -178.1683 59.3236 179.2796 -60.6513 61.0109 -179.8938 -60.7626 -59.7594 59.3359 178.4671 -177.9809 -58.8856 60.2456 -179.1982 -59.3514 60.9209 -59.4239 60.4228 -179.3048 58.1351 177.9818 -61.7458 179.6112 -0.2046 -0.3225 179.8617 -179.5385 0.3423 0.393 -179.7262 -179.8121 -0.1715 0.0073 179.6478 83.4204 -38.3304 -155.0508 -96.2082 142.041 25.3205 -179.1432 0.611 0.4985 -179.7473 0.0292 179.8132 -179.8539 -0.0698 63.4091 -116.6999 -174.8431 5.0479 -57.7492 122.1418 179.1916 -0.5915 -0.5496 179.6673 179.9811 0.3333 0.0875 -179.5603 179.9442 -0.2296 -0.1627 179.6636 0.0835 -179.7907 179.73 -0.1443 0.0639 179.973 -179.7636 0.1456 179.9576 -0.1881 -0.1674 179.6869 179.9696 0.1154 0.0602</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.217544"
                                 y3="-1.442088"
                                 z3="1.964213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.194924"
                                 y3="3.083232"
                                 z3="-0.448632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.479789"
                                 y3="-1.242008"
                                 z3="0.122937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.536622"
                                 y3="-0.045552"
                                 z3="-0.027273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.863559"
                                 y3="-2.202081"
                                 z3="1.159973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.882592"
                                 y3="-0.817753"
                                 z3="0.599382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.634313"
                                 y3="-1.959992"
                                 z3="-1.233771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.322852"
                                 y3="-0.212699"
                                 z3="-0.722628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.412528"
                                 y3="0.833528"
                                 z3="-0.874561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.822628"
                                 y3="1.202652"
                                 z3="0.53704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.876137"
                                 y3="0.654704"
                                 z3="-1.626395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.739092"
                                 y3="2.077397"
                                 z3="-0.289761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.931757"
                                 y3="2.274455"
                                 z3="0.40953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.958751"
                                 y3="0.116397"
                                 z3="-0.728068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.501889"
                                 y3="0.941282"
                                 z3="0.272761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.4311"
                                 y3="-1.194876"
                                 z3="-0.884071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.510407"
                                 y3="0.464932"
                                 z3="1.110323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.442784"
                                 y3="-1.684231"
                                 z3="-0.05163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.96579"
                                 y3="-0.844481"
                                 z3="0.931915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.494526"
                                 y3="-3.082731"
                                 z3="1.313782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.737739"
                                 y3="-1.7102"
                                 z3="2.130714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.87526"
                                 y3="-2.555549"
                                 z3="0.847985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.85539"
                                 y3="-0.356563"
                                 z3="1.591993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.551347"
                                 y3="-1.682769"
                                 z3="0.668959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.343486"
                                 y3="-0.106463"
                                 z3="-0.09406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.359745"
                                 y3="-2.777466"
                                 z3="-1.169471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.690682"
                                 y3="-2.394889"
                                 z3="-1.578168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.982398"
                                 y3="-1.268891"
                                 z3="-2.008892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.081158"
                                 y3="-1.186453"
                                 z3="-1.152947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.746661"
                                 y3="1.362645"
                                 z3="1.092998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.719638"
                                 y3="-0.002517"
                                 z3="-2.506493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.201038"
                                 y3="1.634931"
                                 z3="-2.051232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.16741"
                                 y3="3.236433"
                                 z3="0.852827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.12031"
                                 y3="1.959175"
                                 z3="0.391691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.012517"
                                 y3="-1.840569"
                                 z3="-1.65393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.118732"
                                 y3="3.934355"
                                 z3="-0.058535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.934952"
                                 y3="1.0985"
                                 z3="1.887948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.814485"
                                 y3="-2.701196"
                                 z3="-0.168853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.63429999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19ClO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-9,11,19H,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,16,10,17,18,13,11,8,14,9,4,19,12,3,1,2/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s2s9;s10s12;s11;s14;s14;s15;s16;s1s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s13;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.178235 0.000000 8.892352 5.704201 0.000000 8.126710 4.174707 1.530893 0.000000 8.156508 6.314781 1.541727 2.483356 0.000000 10.211038 6.488234 1.541054 2.548051 2.511398 0.000000 9.426065 6.380722 1.542736 2.515083 2.526396 2.494666 0.000000 7.176858 3.638939 2.535120 1.408792 3.142548 3.845198 2.942304 0.000000 6.703341 2.368878 3.835485 2.449991 4.400205 4.988057 4.279332 1.395122 0.000000 8.583463 3.689682 2.565093 1.399379 3.461492 2.886066 3.714421 2.416466 2.817348 0.000000 6.011391 2.783689 5.062783 3.833337 5.469040 6.347060 5.228283 2.530758 1.502628 4.319903 0.000000 7.276585 1.381785 4.324372 2.794088 4.992897 5.132354 5.057071 2.402642 1.412744 2.406221 2.533695 0.000000 8.206232 2.431735 3.852798 2.437025 4.633659 4.278460 4.850740 2.799729 2.456261 1.399525 3.827904 1.396528 0.000000 4.505217 3.462843 5.669849 4.552551 5.674038 7.031268 5.987445 3.298068 2.481673 5.063796 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5592084 0.1659905 0.1454411</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  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="236">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="236">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="236">0.74381 1.22406 0.97419 1.01020 1.08484 0.92495 1.79236 1.80098 1.79580 0.22802 0.22721 0.22775 0.79291 0.90379 0.83664 0.73966 0.90820 0.81067 1.13224 0.85949 0.94232 0.89743 1.18725 1.00789 1.28117 0.42851 0.22029 0.49504 1.17434 0.81395 0.72560 0.50201 0.86136 0.86170 0.86143 0.02925 0.02647 0.00371 1.17436 0.81387 0.75177 0.39919 0.88527 0.90062 0.81366 -0.11342 -0.21559 0.05932 1.17425 0.81423 0.72739 0.69053 0.91828 0.89901 0.89852 0.20588 0.19721 0.18959 1.17423 0.81422 0.72529 0.70663 0.87857 0.92297 0.91855 0.16685 0.23532 0.21784 1.17424 0.81423 0.72685 0.69564 0.92391 0.91205 0.88099 0.21247 0.23235 0.15388 1.17432 0.81383 0.74792 0.56586 0.89590 0.92326 0.82000 0.14385 0.23898 0.22821 1.17431 0.81384 0.75175 0.38246 0.88878 0.90368 0.82326 -0.04363 -0.15917 0.10460 1.17434 0.81398 0.74857 0.56549 0.90767 0.90809 0.81896 0.17344 0.06123 0.23238 1.17416 0.81413 0.71458 0.77123 0.87373 0.94746 0.89384 0.09501 0.28801 0.17441 1.17439 0.81384 0.77092 0.34360 0.85132 0.83980 0.86661 0.05498 0.00514 0.13934 1.17427 0.81405 0.74162 0.53465 0.89185 0.92812 0.83924 0.09327 0.20839 0.22116 1.17439 0.81395 0.75922 0.35966 0.83610 0.90386 0.85315 0.03598 -0.19731 -0.06054 1.17436 0.81398 0.75334 0.54814 0.84490 0.93477 0.85042 0.10984 0.23290 0.09611 1.17437 0.81402 0.75275 0.53870 0.85058 0.91084 0.86737 0.17124 0.12961 0.22149 1.17435 0.81405 0.75192 0.50957 0.85937 0.89519 0.87818 0.12989 0.00685 0.20219 1.17435 0.81406 0.75223 0.50211 0.85629 0.92491 0.85148 0.12135 0.16394 0.05049 1.17438 0.81398 0.75396 0.61306 0.81341 0.93288 0.85111 0.08663 0.03283 0.08230 0.51600 0.27169 0.51476 0.26047 0.51660 0.25583 0.51735 0.27116 0.51525 0.26283 0.51505 0.26113 0.51557 0.26854 0.51852 0.27158 0.51439 0.25826 0.51977 0.24851 0.52006 0.23832 0.51188 0.26954 0.50389 0.24802 0.51941 0.25743 0.51293 0.20822 0.51963 0.24403 0.48362 0.15837 0.51518 0.23422 0.51522 0.23347</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0468 1.6244 -0.4493</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4819</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.2200 -104.5787 -121.7302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3761 5.5907 8.3616</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7104 13.9310 -3.2206 -1.3761 5.5907 8.3616</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">141.5851 102.2604 -48.8483 25.2033 24.9435 -19.2018 22.5022 18.5526 -6.2662 -10.5501</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7623.7306 -1530.2080 -939.3747 -211.5872 463.7333 -54.6788 181.3583 384.3971 134.7894 -1472.7781 -1406.9976 -471.9522 108.9699 147.4849 -53.2258</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="-5.346445"
                                 y3="-1.49886"
                                 z3="2.159976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.168982"
                                 y3="3.187565"
                                 z3="-0.630685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.517331"
                                 y3="-1.241135"
                                 z3="0.136194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.574782"
                                 y3="-0.028654"
                                 z3="-0.055758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.794328"
                                 y3="-2.327442"
                                 z3="0.988982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.833122"
                                 y3="-0.853832"
                                 z3="0.859403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.886243"
                                 y3="-1.841071"
                                 z3="-1.254256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.322517"
                                 y3="-0.198864"
                                 z3="-0.705693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.406687"
                                 y3="0.855879"
                                 z3="-0.910464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.897855"
                                 y3="1.275621"
                                 z3="0.393026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.930164"
                                 y3="0.62183"
                                 z3="-1.611446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.767117"
                                 y3="2.143822"
                                 z3="-0.434867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.005469"
                                 y3="2.35468"
                                 z3="0.207005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.023445"
                                 y3="0.094182"
                                 z3="-0.680329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.487207"
                                 y3="0.880512"
                                 z3="0.407307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.598002"
                                 y3="-1.18503"
                                 z3="-0.881923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.495621"
                                 y3="0.405197"
                                 z3="1.273268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.608811"
                                 y3="-1.681042"
                                 z3="-0.024679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.039993"
                                 y3="-0.873586"
                                 z3="1.042555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.450286"
                                 y3="-3.208174"
                                 z3="1.12433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.531947"
                                 y3="-1.932408"
                                 z3="1.987423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.860979"
                                 y3="-2.669831"
                                 z3="0.507253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.641327"
                                 y3="-0.452785"
                                 z3="1.871892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.470517"
                                 y3="-1.750129"
                                 z3="0.970308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.40932"
                                 y3="-0.10227"
                                 z3="0.288297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.548916"
                                 y3="-2.718195"
                                 z3="-1.128162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.988967"
                                 y3="-2.171492"
                                 z3="-1.807483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.412535"
                                 y3="-1.094903"
                                 z3="-1.877465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.035662"
                                 y3="-1.193403"
                                 z3="-1.070315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.849625"
                                 y3="1.467678"
                                 z3="0.895868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.782631"
                                 y3="-0.097303"
                                 z3="-2.438143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.263576"
                                 y3="1.575981"
                                 z3="-2.05807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.277848"
                                 y3="3.356162"
                                 z3="0.566803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.057095"
                                 y3="1.874606"
                                 z3="0.570884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.258944"
                                 y3="-1.807176"
                                 z3="-1.71905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.20621"
                                 y3="4.050352"
                                 z3="-0.325798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.852416"
                                 y3="1.015777"
                                 z3="2.108084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.048258"
                                 y3="-2.669659"
                                 z3="-0.186676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.63429999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19ClO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-9,11,19H,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,16,10,17,18,13,11,8,14,9,4,19,12,3,1,2/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s2s9;s10s12;s11;s14;s14;s15;s16;s1s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s13;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.520405 0.000000 9.095529 5.812951 0.000000 8.355646 4.266479 1.547694 0.000000 8.266194 6.466826 1.558860 2.534583 0.000000 10.282565 6.601084 1.550594 2.572653 2.518929 0.000000 9.849701 6.490060 1.558644 2.537949 2.541840 2.517693 0.000000 7.374084 3.701095 2.571441 1.421110 3.093379 3.899084 3.093615 0.000000 6.933320 2.417940 3.894749 2.492701 4.409338 5.064472 4.415772 1.411794 0.000000 8.876280 3.756196 2.604569 1.416657 3.653484 2.915019 3.661178 2.421359 2.842743 0.000000 6.182597 2.850314 5.128850 3.889465 5.415927 6.441905 5.421368 2.562909 1.527522 4.370249 0.000000 7.574826 1.415636 4.398605 2.851496 5.111667 5.214736 5.126375 2.422808 1.419471 2.445246 2.565455 0.000000 8.527281 2.474603 3.901363 2.464436 4.812074 4.326176 4.824617 2.796432 2.459928 1.412560 3.863609 1.410666 0.000000 4.652682 3.607009 5.757602 4.642075 5.644625 7.090981 6.244918 3.358866 2.557085 5.173691 1.529920 3.471096 4.704185 0.000000 4.111995 3.431339 6.374118 5.163792 6.206765 7.536549 7.126617 4.113128 3.179898 5.399557 2.562550 3.591077 4.732592 1.419980 0.000000 4.111639 5.008278 6.199759 5.364462 5.820877 7.639602 6.527975 4.046487 3.632393 6.155059 2.564885 4.754486 5.908237 1.416735 2.437386 0.000000 2.799506 4.736363 7.292795 6.229312 6.863789 8.433529 8.119484 5.243628 4.494420 6.512220 3.866533 4.910344 5.932908 2.465883 1.411635 2.824781 0.000000 2.797371 5.991911 7.141519 6.400638 6.515023 8.528312 7.596926 5.194095 4.831646 7.159123 3.872493 5.826370 6.918155 2.468741 2.829517 1.415142 2.459649 0.000000 1.829321 5.854691 7.620350 6.758361 6.987454 8.875028 8.308826 5.680505 5.155414 7.292100 4.353278 5.864796 6.904162 2.823362 2.427251 2.424861 1.408849 1.406021 0.000000 9.020909 7.555439 2.202305 3.502637 1.106476 2.743237 2.777895 4.114891 5.469955 4.576506 6.429754 6.186627 5.820166 6.642595 7.244674 6.685802 7.830981 7.313221 7.846099 0.000000 7.892198 6.353238 2.208142 2.792974 1.105342 2.780498 3.514391 3.423561 4.548519 3.601034 5.609118 5.059424 4.671852 5.654694 5.966674 5.925209 6.504306 6.466888 6.723412 1.793280 0.000000 7.486630 6.302756 2.218639 2.793262 1.104732 3.500785 2.809173 2.804791 4.068847 4.081023 4.807743 5.025473 5.035547 4.913132 5.614414 4.900710 6.223804 5.583838 6.191487 1.787874 1.784627 0.000000 10.046535 6.531012 2.213032 2.857680 2.775838 1.105784 3.502898 4.209860 5.233191 2.866030 6.658074 5.203174 4.195410 7.157667 7.398561 7.779947 8.203927 8.553968 8.730991 3.093476 2.579170 3.808919 0.000000 10.885086 7.664721 2.183977 3.521586 2.737814 1.105405 2.732560 4.735113 5.997579 4.013354 7.297969 6.265728 5.425739 7.892119 8.400155 8.297656 9.226529 9.133945 9.551091 2.496187 3.114955 3.753536 1.784239 0.000000 11.006368 6.541024 2.213542 2.856291 3.504359 1.105898 2.778968 4.207054 5.232726 2.866533 6.657507 5.207490 4.198740 7.498188 7.958339 8.164496 8.973610 9.160631 9.510697 3.766086 3.809949 4.385320 1.794560 1.784467 0.000000 10.498420 7.575227 2.201015 3.504410 2.777331 2.739898 1.106518 4.115235 5.475351 4.581549 6.435033 6.198538 5.829739 7.162817 8.050801 7.313664 8.957513 8.297100 9.048976 2.553584 3.793745 3.146733 3.760445 2.487987 3.096727 0.000000 9.255931 6.330639 2.218696 2.798543 2.807565 3.499917 1.104690 2.807535 4.078944 4.090615 4.816706 5.044068 5.050907 5.614982 6.648948 5.748391 7.627597 6.851978 7.695035 3.143732 3.829797 2.622728 4.384296 3.748568 3.812097 1.787121 0.000000 10.568908 6.394083 2.208528 2.798722 3.514863 2.779471 1.105504 3.424054 4.559327 3.615076 5.618040 5.085225 4.694530 6.653487 7.531859 7.081445 8.643863 8.253385 8.945431 3.795077 4.378971 3.831151 3.810819 3.107806 2.582524 1.793078 1.786193 0.000000 7.159565 4.564792 2.759823 2.180563 2.935925 4.273152 2.929013 1.097425 2.149586 3.421288 2.729902 3.407782 3.893709 3.341870 4.346849 3.638554 5.346067 4.785632 5.507157 3.834863 3.483498 2.312944 4.712316 4.913453 4.708002 3.830313 2.305532 3.473394 0.000000 9.745051 4.630073 2.832877 2.183993 3.940211 2.521508 3.946162 3.424709 3.935855 1.093435 5.463374 3.424892 2.159217 6.234086 6.382703 7.195088 7.431281 8.148012 8.230984 4.698431 3.806357 4.607028 2.295124 3.603764 2.294892 4.701834 4.614368 3.817731 4.343456 0.000000 6.628384 3.799188 5.140549 4.117364 5.432618 6.556129 5.122567 2.728250 2.157970 4.842150 1.105597 3.381933 4.558786 2.160138 3.458076 2.626889 4.624651 4.039843 4.829937 6.347150 5.825777 4.720374 6.937009 7.311035 6.765631 6.083627 4.350281 5.319710 2.525585 5.917989 0.000000 6.626944 2.415113 5.967245 4.617044 6.402173 7.182295 6.232414 3.415681 2.150656 4.838966 1.105007 2.661004 4.052603 2.161319 2.838844 3.284387 4.177389 4.499223 4.829363 7.432112 6.563597 5.862648 7.377559 8.098276 7.269766 7.286270 5.673664 6.275705 3.732511 5.906124 1.782033 0.000000 9.178196 2.729355 4.780888 3.454379 5.722617 4.933467 5.737110 3.894883 3.454703 2.177902 4.744753 2.180693 1.098458 5.540485 5.372153 6.818735 6.522287 7.770201 7.617888 6.691484 5.481944 6.040688 4.668766 6.035740 4.673803 6.702871 6.057878 5.508478 4.992166 2.478940 5.506601 4.754018 0.000000 4.972456 2.594725 6.400861 5.046717 6.431821 7.416381 7.242973 4.165418 3.049986 4.994191 2.757170 3.010014 4.106982 2.176368 1.095434 3.429956 2.172985 3.924940 3.421537 7.514798 6.128559 6.000604 7.209593 8.364399 7.728858 8.223136 6.891319 7.527849 4.655250 5.929632 3.816665 2.762291 4.581130 0.000000 4.967350 5.522673 6.093250 5.412447 5.756706 7.606227 6.162832 4.054679 3.853734 6.368444 2.770795 5.139704 6.262264 2.179349 3.434700 1.096726 3.921471 2.170009 3.416166 6.530154 6.058569 4.761761 7.895757 8.184159 8.107923 6.893915 5.261285 6.711264 3.413503 7.407906 2.370709 3.542801 7.243457 4.340514 0.000000 8.234368 0.989003 6.259137 4.724547 7.007372 6.845731 7.008105 4.409796 3.253718 3.932021 3.833928 1.990319 2.529133 4.555034 4.223722 5.965074 5.435782 6.891585 6.644381 8.081652 6.823010 6.970874 6.691663 7.939672 6.685337 8.081839 6.974989 6.824551 5.360901 4.630026 4.758451 3.359100 2.360152 3.265036 6.506057 0.000000 2.925443 5.077913 7.955826 6.861626 7.523876 8.971801 8.908072 6.014368 5.222753 6.969584 4.746541 5.392510 6.302505 3.459728 2.185116 3.918832 1.094087 3.446862 2.177206 8.493467 7.033238 6.984929 8.623000 9.790906 9.504809 9.746703 8.502638 9.415359 6.235062 7.809936 5.597384 4.936878 6.740406 2.514706 5.015493 5.621821 0.000000 2.926232 7.039390 7.706041 7.131389 6.951278 9.125264 8.048763 5.934597 5.727114 8.009356 4.752514 6.813152 7.876966 3.461558 3.923444 2.188775 3.448418 1.093947 2.176455 7.631310 6.969171 5.949842 9.201149 9.632820 9.811365 8.648709 7.238628 8.770613 5.367159 8.981426 4.727626 5.411288 8.769143 5.018862 2.508724 7.954773 4.345885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5348570 0.1586969 0.1386271</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= 221 222 223 223 223 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12246 NPrTT= 61181 LenC2= 10718 LenP2D= 34222.</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= 236 RedAO= T EigKep= 4.52D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 221 221 221 222 222 MxSgAt= 38 MxSgA2= 38.</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">-1192.99683783149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.11160528153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114767450045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.37093360197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259328320438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.38064216409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009708562120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40698004485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026337880757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40783938218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000859337338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40788964406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050261873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40790998463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020340578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799222317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082238531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799216892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799261565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799284583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799287199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799287334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799287348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799287348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.40799287346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1193.40799287</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">1.189199337462e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.736913958368e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.885173331254e+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=397907015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188546 IEndB=      188546 NGot=   939524096 MDV=   548272990</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272990 LenY=   548216853</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.19870020e+00 6.39097099e-01 -1.76768445e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">17 8 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033490021 -0.016017241 0.027526153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015628291 0.020453377 -0.002234010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057332 -0.000312689 0.000182619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005577160 -0.008957614 -0.001030811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968830 -0.003069246 0.002534088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006665 -0.000036110 0.000596892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363799 -0.001681510 -0.001650867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996031 -0.001995760 0.000550778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004596744 0.003997675 -0.002118994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007565182 0.004514468 0.005458568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003846472 0.009414710 -0.017696506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002136805 -0.006844021 -0.001128392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431344 -0.002301906 0.000220799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001867818 0.001718915 -0.008400454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003092643 0.007679791 0.001523802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001123562 -0.002147650 -0.002174114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790343 0.004497655 0.003742443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000588152 -0.006979588 -0.002060604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015611866 0.007470970 -0.012775012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005646411 -0.006453734 0.000193437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000324637 0.003863789 0.005507509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006121218 -0.001494377 -0.002776991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058001 0.002598710 0.006411042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002170422 -0.006460957 0.000045952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002427332 0.005074236 -0.004572097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004783001 -0.005543259 0.002197383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005074069 -0.002862915 -0.002137194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002128479 0.004792376 -0.004357981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001742181 -0.001376146 -0.001925309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002196286 -0.000014868 0.000190075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000125951 -0.001967300 0.004357124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618143 -0.004784092 0.004378795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292617 0.007934537 0.003222261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279709 0.000642056 -0.000592629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002021037 -0.002367078 -0.004164760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113925 0.000752669 -0.000104906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002041443 0.001416757 0.002651524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001983857 -0.003154632 0.000410383</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033490021</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006600354</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">-1193.41920951546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41932142225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111906785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41932154899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943531601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113767017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943485059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000465418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943570729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000856706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943585719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943588711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943588753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943588755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943588760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1193.41943589</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">1.188236477600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684023436004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.859255926550e+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=397907015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188546 IEndB=      188546 NGot=   939524096 MDV=   548272990</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272990 LenY=   548216853</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=  27966 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="236">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">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 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 V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="236">-100.694753 -18.797902 -9.966613 -9.960337 -9.919947 -9.918846 -9.915750 -9.915318 -9.914189 -9.911614 -9.910136 -9.907905 -9.906806 -9.905037 -9.904162 -9.902094 -9.883319 -9.882295 -9.880885 -9.173785 -6.999454 -6.985852 -6.985565 -0.973009 -0.802657 -0.784536 -0.758763 -0.738618 -0.708914 -0.682842 -0.669807 -0.661730 -0.619874 -0.613410 -0.606452 -0.570448 -0.556478 -0.542297 -0.522791 -0.495570 -0.484453 -0.452449 -0.436089 -0.428498 -0.415407 -0.409001 -0.398154 -0.389434 -0.382891 -0.380264 -0.378115 -0.374590 -0.360578 -0.351844 -0.345029 -0.341535 -0.338692 -0.331155 -0.327765 -0.317587 -0.314494 -0.306014 -0.302671 -0.295486 -0.285731 -0.277124 -0.276847 -0.272740 -0.261269 -0.232256 -0.223494 -0.208844 -0.193796 -0.046200 -0.041806 -0.035934 -0.022627 -0.007994 0.026016 0.071711 0.085683 0.090196 0.095619 0.103392 0.107481 0.112268 0.120909 0.121524 0.132362 0.142315 0.145035 0.149885 0.151808 0.157781 0.161175 0.163347 0.165778 0.169154 0.175268 0.180525 0.181923 0.186555 0.203063 0.212755 0.215211 0.218931 0.224021 0.235543 0.238568 0.245810 0.259423 0.263581 0.279401 0.284076 0.285611 0.291302 0.295059 0.299669 0.307444 0.312598 0.323523 0.327298 0.328401 0.342343 0.349812 0.355324 0.358483 0.359139 0.371990 0.373924 0.380091 0.381420 0.387104 0.390388 0.397125 0.402491 0.406654 0.410139 0.411997 0.422807 0.425771 0.430817 0.439540 0.453801 0.454035 0.464335 0.467192 0.477763 0.490579 0.492762 0.509705 0.521662 0.529994 0.546768 0.575080 0.579897 0.584330 0.606890 0.613737 0.621134 0.631463 0.636092 0.657943 0.664827 0.675543 0.692509 0.695698 0.718351 0.727404 0.738770 0.753829 0.767671 0.798047 0.819923 0.846838 0.854585 0.888919 0.897604 0.905089 0.931688 0.936776 0.952773 0.968692 0.972518 0.986938 0.995123 1.008703 1.037618 1.050883 1.060233 1.069391 1.091606 1.107537 1.113195 1.130419 1.141290 1.143478 1.155243 1.160956 1.170238 1.186061 1.191379 1.231499 1.262835 1.268713 1.294691 1.319159 1.360478 1.435130 1.439913 1.468507 1.502866 1.749723 5.882786 5.913752 5.918451 8.807487 22.276884 22.364746 22.524218 22.549234 22.570472 22.577965 22.609386 22.629614 22.632740 22.644964 22.672350 22.689757 22.692501 22.717085 22.737159 22.775684 22.813944 41.525811 217.708116</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="236">137.016911 29.116951 15.955835 15.956711 15.960473 15.955906 15.954318 15.954897 15.954815 15.954973 15.954172 15.954998 15.954404 15.954499 15.955685 15.953159 15.956207 15.956623 15.956607 21.398059 20.479172 20.497462 20.497432 2.577296 1.847807 1.537294 2.100961 1.501073 1.667629 1.612338 1.785627 1.763400 1.419805 1.336825 1.645034 1.534171 1.480618 1.578423 1.452298 1.628154 1.302459 1.368646 1.291902 1.223018 1.348730 1.403749 1.233959 0.982352 1.204406 1.192796 1.209711 1.441719 1.297164 1.346353 1.266701 1.164642 1.293887 1.445324 1.233342 1.056251 1.703439 1.635222 1.435923 1.267062 1.506091 1.459564 1.406249 1.712770 2.370065 1.135996 1.237282 1.587307 1.635135 1.358384 1.500535 1.475728 1.652489 2.636001 1.484345 1.154470 1.594785 1.553752 1.325547 1.171232 1.390947 1.225972 1.101205 1.110523 1.246886 1.414096 1.285755 1.212542 1.388272 1.496870 1.303389 0.922798 1.122568 1.303016 1.177831 1.192035 1.168358 1.190368 1.063183 1.160704 1.136608 1.383942 1.360642 1.160896 1.508311 1.382379 1.389827 1.803330 1.211698 1.304784 1.332997 1.333593 1.442095 1.357349 1.443983 1.213574 1.456431 1.566304 1.903909 1.701659 1.556314 1.844820 2.017807 1.710985 1.967075 1.676787 1.569458 2.057200 1.861922 1.004758 2.142337 1.877377 1.931151 2.145604 1.956782 1.810944 1.724054 2.344383 2.222329 1.924599 2.171529 2.192345 2.020654 1.791075 1.941211 2.049361 2.073815 2.414286 2.082728 1.810220 2.261904 2.000244 2.308509 2.443138 2.440496 3.237460 2.640016 2.672765 2.060218 2.620843 2.135681 2.396114 3.187836 2.355789 2.505949 2.363541 2.550870 2.402622 2.857992 2.436678 2.891981 2.645672 2.839554 2.747335 2.843401 2.888390 2.935741 3.165900 2.913006 2.994639 3.007247 2.839590 3.051388 2.897633 3.051286 2.879080 3.039832 2.687918 2.887896 3.052557 2.837990 2.665568 2.806121 2.650404 2.656931 2.931905 2.669904 2.633901 2.784693 2.610920 2.802261 3.019353 2.718514 2.741655 3.060774 2.927559 3.005571 3.019543 5.090274 16.519838 16.515993 16.580775 34.855662 57.409845 57.405085 57.409576 57.408630 57.407981 57.408708 57.401423 57.402736 57.398147 57.397073 57.397710 57.388511 57.395789 57.387559 57.398361 57.383344 57.388248 105.844732 561.909994</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.188236477600D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4242.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T23:38:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl O C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.026040 -0.451637 0.140179 0.530934 -0.714885 -0.760456 -0.726628 -0.552133 0.360124 -0.404140 -0.746576 0.140064 -0.446634 0.521549 -0.358745 -0.430957 -0.221559 -0.211209 -0.154546 0.212315 0.224774 0.227568 0.211485 0.221923 0.223821 0.215886 0.209899 0.227350 0.231716 0.241617 0.218577 0.248090 0.223162 0.278846 0.236343 0.358007 0.250607 0.251311</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.91885 -9.91575 -9.91532 -9.91419 -9.91161 -9.91014 -9.90791 -9.90681 -9.90504 -9.90416 -9.90209 -9.88332 -9.88229 -9.88089 -9.17378 -6.99945 -6.98585 -6.98556 -0.97301 -0.80266 -0.78454 -0.75876 -0.73862 -0.70891 -0.68284 -0.66981 -0.66173 -0.61987 -0.61341 -0.60645 -0.57045 -0.55648 -0.54230 -0.52279 -0.49557 -0.48445 -0.45245 -0.43609 -0.42850 -0.41541 -0.40900 -0.39815 -0.38943 -0.38289 -0.38026 -0.37812 -0.37459 -0.36058 -0.35184 -0.34503 -0.34154 -0.33869 -0.33116 -0.32777 -0.31759 -0.31449 -0.30601 -0.30267 -0.29549 -0.28573 -0.27712 -0.27685 -0.27274 -0.26127 -0.23226 -0.22349 -0.20884 -0.19380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.04620 -0.04181 -0.03593 -0.02263 -0.00799 0.02602 0.07171 0.08568 0.09020 0.09562 0.10339 0.10748 0.11227 0.12091 0.12152 0.13236 0.14231 0.14504 0.14988 0.15181 0.15778 0.16117 0.16335 0.16578 0.16915 0.17527 0.18053 0.18192 0.18656 0.20306 0.21275 0.21521 0.21893 0.22402 0.23554 0.23857 0.24581 0.25942 0.26358 0.27940 0.28408 0.28561 0.29130 0.29506 0.29967 0.30744 0.31260 0.32352 0.32730 0.32840 0.34234 0.34981 0.35532 0.35848 0.35914 0.37199 0.37392 0.38009 0.38142 0.38710 0.39039 0.39712 0.40249 0.40665 0.41014 0.41200 0.42281 0.42577 0.43082 0.43954 0.45380 0.45403 0.46434 0.46719 0.47776 0.49058 0.49276 0.50970 0.52166 0.52999 0.54677 0.57508 0.57990 0.58433 0.60689 0.61374 0.62113 0.63146 0.63609 0.65794 0.66483 0.67554 0.69251 0.69570 0.71835 0.72740 0.73877 0.75383 0.76767 0.79805 0.81992 0.84684 0.85459 0.88892 0.89760 0.90509 0.93169 0.93678 0.95277 0.96869 0.97252 0.98694 0.99512 1.00870 1.03762 1.05088 1.06023 1.06939 1.09161 1.10754 1.11320 1.13042 1.14129 1.14348 1.15524 1.16096 1.17024 1.18606 1.19138 1.23150 1.26284 1.26871 1.29469 1.31916 1.36048 1.43513 1.43991 1.46851 1.50287 1.74972 5.88279 5.91375 5.91845 8.80749 22.27688 22.36475 22.52422 22.54923 22.57047 22.57797 22.60939 22.62961 22.63274 22.64496 22.67235 22.68976 22.69250 22.71708 22.73716 22.77568 22.81394 41.52581 217.70812</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="236">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">13  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">14  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">15  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">16  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">17  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">18  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">19  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  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="236">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">0.74383 1.22403 0.97449 1.01056 1.08615 0.92848 1.79198 1.80062 1.79501 0.22848 0.22763 0.22816 0.78270 0.89457 0.82213 0.77469 0.92948 0.82842 1.13230 0.85945 0.94518 0.90542 1.17208 0.98908 1.29413 0.42949 0.21520 0.51128 1.17439 0.81395 0.72433 0.52206 0.85471 0.85189 0.85493 0.03113 0.04196 0.01051 1.17441 0.81390 0.75152 0.42283 0.88005 0.89868 0.79866 -0.13121 -0.23642 0.09702 1.17429 0.81426 0.72595 0.69994 0.90878 0.88429 0.90246 0.19173 0.18751 0.20743 1.17426 0.81423 0.72364 0.71567 0.87853 0.91778 0.90629 0.17687 0.23127 0.20855 1.17429 0.81426 0.72608 0.69926 0.91587 0.90851 0.87064 0.21697 0.22662 0.14704 1.17435 0.81386 0.74762 0.57901 0.89368 0.92183 0.80545 0.14716 0.24582 0.23602 1.17436 0.81389 0.74983 0.40906 0.88273 0.89883 0.81223 -0.04095 -0.19058 0.13228 1.17437 0.81399 0.74872 0.58374 0.90730 0.90508 0.80399 0.18515 0.05014 0.24138 1.17419 0.81413 0.71583 0.76637 0.86079 0.95109 0.88940 0.09399 0.27889 0.17537 1.17444 0.81387 0.76824 0.38186 0.84915 0.83403 0.84920 0.05278 -0.00474 0.16209 1.17431 0.81408 0.74155 0.54427 0.88585 0.92468 0.82684 0.07945 0.19463 0.22825 1.17443 0.81399 0.75843 0.38373 0.82857 0.88636 0.85449 0.03961 -0.17958 -0.08244 1.17439 0.81401 0.75308 0.56235 0.83836 0.91896 0.85539 0.13248 0.22717 0.08795 1.17440 0.81405 0.75229 0.55639 0.84143 0.89481 0.87355 0.17434 0.13582 0.22141 1.17438 0.81408 0.75307 0.52166 0.84696 0.88280 0.88663 0.11789 0.02124 0.19449 1.17438 0.81409 0.75314 0.51683 0.84936 0.91446 0.85275 0.13574 0.16680 0.02934 1.17451 0.81399 0.75061 0.64987 0.78578 0.91074 0.83276 0.10081 0.02486 0.06403 0.51103 0.28263 0.51054 0.26576 0.51321 0.26865 0.51162 0.27228 0.51128 0.27095 0.51167 0.27356 0.51097 0.28102 0.51353 0.27104 0.51070 0.26739 0.51734 0.25104 0.51858 0.23215 0.51318 0.27282 0.50741 0.23926 0.51388 0.27189 0.51280 0.22093 0.51582 0.25311 0.48393 0.15906 0.51207 0.23749 0.51210 0.23623</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl O C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.071420 -0.453605 0.120124 0.530544 -0.696622 -0.747095 -0.699546 -0.564800 0.358324 -0.413856 -0.720039 0.119092 -0.413908 0.522423 -0.364134 -0.438482 -0.213212 -0.206885 -0.107971 0.206341 0.223692 0.218139 0.216104 0.217766 0.214766 0.208006 0.215430 0.221910 0.231614 0.249266 0.214001 0.253323 0.214237 0.266272 0.231071 0.357007 0.250440 0.251679</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.37999013e+00 6.24919789e-01 -3.24106580e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5076 1.5884 -0.8238</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9376</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.5249 -104.9644 -122.9145</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7582 7.1245 8.1699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.0570 14.5035 -3.4465 -0.7582 7.1245 8.1699</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">166.3561 106.7070 -53.8393 33.7540 26.7102 -29.5210 23.8937 17.8890 -13.6203 -16.0520</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8008.6687 -1575.9600 -1030.0082 -254.0704 593.3551 -85.0629 209.0825 474.1035 188.6742 -1528.7995 -1495.5117 -504.7660 136.1645 178.9720 -78.4609</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">-1193.4194359</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.655E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.586E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.2205941,10.7830083,-2.5624141,-0.5637001,5.2968738,6.074099</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H19Cl1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3799901 0.6249198 -0.3241066</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="-5.3464452"
                        y3="-1.49886039"
                        z3="2.15997645">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004668 0.000003413 0.000007077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021356 -0.000012332 -0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003544 -0.000019395 0.000001961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011962 0.000022759 -0.000001282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007958 0.000014728 -0.000006439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004377 0.000000485 -0.000003177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007010 0.000001481 0.000005449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017489 -0.000003646 -0.000006335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015274 -0.000014711 -0.000011658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003843 -0.000019191 -0.000003637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015384 -0.000003811 0.000021018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005659 0.000026680 0.000002141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007127 0.000006621 -0.000010149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004843 -0.000002674 0.000009645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004598 0.000009586 0.000003479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000220 -0.000006690 -0.000001741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004043 -0.000003182 0.000005700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000067 -0.000002461 0.000006248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002629 0.000004792 0.000013075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000644 0.000000641 0.000000889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001577 0.000002613 0.000001472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003548 -0.000002119 0.000002361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004065 0.000005010 -0.000003823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002381 0.000002240 -0.000002665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004132 0.000001558 -0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000817 -0.000001642 -0.000003632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001621 -0.000004104 -0.000002708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001750 -0.000002067 -0.000005406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002848 -0.000002805 0.000003938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000767 0.000001113 -0.000003680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004147 -0.000001464 -0.000003294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003597 -0.000002093 -0.000011352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000226 0.000000243 -0.000007599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000636 -0.000001336 -0.000003925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000889 0.000001426 0.000006052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006574 -0.000002785 -0.000005362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002575 0.000002492 0.000003915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001604 0.000000628 0.000010609</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.16898225"
                        y3="3.18756539"
                        z3="-0.63068452"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.51733144"
                        y3="-1.24113535"
                        z3="0.13619394"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.57478167"
                        y3="-0.02865387"
                        z3="-0.05575804"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.79432787"
                        y3="-2.32744231"
                        z3="0.98898161"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.83312236"
                        y3="-0.85383177"
                        z3="0.85940335"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.88624258"
                        y3="-1.84107109"
                        z3="-1.25425612"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32251746"
                        y3="-0.19886447"
                        z3="-0.70569281"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40668689"
                        y3="0.85587925"
                        z3="-0.91046395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.89785507"
                        y3="1.27562146"
                        z3="0.39302648"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93016357"
                        y3="0.62183007"
                        z3="-1.61144612"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.76711668"
                        y3="2.14382224"
                        z3="-0.43486728"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0054688"
                        y3="2.3546805"
                        z3="0.20700497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.02344453"
                        y3="0.09418196"
                        z3="-0.68032932"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.48720724"
                        y3="0.88051223"
                        z3="0.4073068"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.59800241"
                        y3="-1.18502986"
                        z3="-0.88192253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.49562132"
                        y3="0.40519707"
                        z3="1.27326795"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.60881059"
                        y3="-1.68104243"
                        z3="-0.02467941"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.03999313"
                        y3="-0.87358591"
                        z3="1.04255548"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.45028585"
                        y3="-3.20817382"
                        z3="1.12433014"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.53194658"
                        y3="-1.93240848"
                        z3="1.9874233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.86097892"
                        y3="-2.66983054"
                        z3="0.50725336"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.64132736"
                        y3="-0.45278522"
                        z3="1.87189232"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.47051653"
                        y3="-1.7501289"
                        z3="0.97030842"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.40931993"
                        y3="-0.10227002"
                        z3="0.28829746"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.54891643"
                        y3="-2.71819493"
                        z3="-1.12816219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.98896708"
                        y3="-2.17149151"
                        z3="-1.80748286"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41253526"
                        y3="-1.09490343"
                        z3="-1.87746514"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.03566182"
                        y3="-1.19340281"
                        z3="-1.07031459"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.84962471"
                        y3="1.46767792"
                        z3="0.89586844"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.78263082"
                        y3="-0.09730269"
                        z3="-2.43814314"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.26357557"
                        y3="1.5759806"
                        z3="-2.05807039"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.27784765"
                        y3="3.35616245"
                        z3="0.56680283"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.05709476"
                        y3="1.87460582"
                        z3="0.57088437"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.25894404"
                        y3="-1.80717588"
                        z3="-1.71904991"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.20621045"
                        y3="4.05035225"
                        z3="-0.32579752"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.85241559"
                        y3="1.01577696"
                        z3="2.10808374"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0482584"
                        y3="-2.66965947"
                        z3="-0.18667555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.63429999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19ClO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-9,11,19H,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,16,10,17,18,13,11,8,14,9,4,19,12,3,1,2/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s2s9;s10s12;s11;s14;s14;s15;s16;s1s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s13;s15;s16;s2;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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209683</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H19ClO)]</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="-5.34645"
                        y3="-1.49886"
                        z3="2.15998"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.16898"
                        y3="3.18757"
                        z3="-0.63069"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.51733"
                        y3="-1.24114"
                        z3="0.13619"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.57478"
                        y3="-0.02865"
                        z3="-0.05576"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.79433"
                        y3="-2.32744"
                        z3="0.98898"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.83312"
                        y3="-0.85383"
                        z3="0.8594"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.88624"
                        y3="-1.84107"
                        z3="-1.25426"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32252"
                        y3="-0.19886"
                        z3="-0.70569"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40669"
                        y3="0.85588"
                        z3="-0.91046"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.89786"
                        y3="1.27562"
                        z3="0.39303"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93016"
                        y3="0.62183"
                        z3="-1.61145"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.76712"
                        y3="2.14382"
                        z3="-0.43487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.00547"
                        y3="2.35468"
                        z3="0.20701"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.02345"
                        y3="0.09418"
                        z3="-0.68033"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.48721"
                        y3="0.88051"
                        z3="0.40731"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.5980"
                        y3="-1.18503"
                        z3="-0.88192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.49562"
                        y3="0.4052"
                        z3="1.27327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.60881"
                        y3="-1.68104"
                        z3="-0.02468"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.03999"
                        y3="-0.87359"
                        z3="1.04256"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.45029"
                        y3="-3.20817"
                        z3="1.12433"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.53195"
                        y3="-1.93241"
                        z3="1.98742"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.86098"
                        y3="-2.66983"
                        z3="0.50725"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.64133"
                        y3="-0.45279"
                        z3="1.87189"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.47052"
                        y3="-1.75013"
                        z3="0.97031"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.40932"
                        y3="-0.10227"
                        z3="0.2883"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.54892"
                        y3="-2.7182"
                        z3="-1.12816"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.98897"
                        y3="-2.17149"
                        z3="-1.80748"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41254"
                        y3="-1.0949"
                        z3="-1.87747"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.03566"
                        y3="-1.1934"
                        z3="-1.07032"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.84963"
                        y3="1.46768"
                        z3="0.89587"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.78263"
                        y3="-0.0973"
                        z3="-2.43814"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.26358"
                        y3="1.57598"
                        z3="-2.05807"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.27785"
                        y3="3.35616"
                        z3="0.5668"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.05709"
                        y3="1.87461"
                        z3="0.57088"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.25894"
                        y3="-1.80718"
                        z3="-1.71905"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.20621"
                        y3="4.05035"
                        z3="-0.3258"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.85242"
                        y3="1.01578"
                        z3="2.10808"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.04826"
                        y3="-2.66966"
                        z3="-0.18668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 17 H 19 Cl 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.63429999999988</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/C17H19ClO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-9,11,19H,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,16,10,17,18,13,11,8,14,9,4,19,12,3,1,2/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s2s9;s10s12;s11;s14;s14;s15;s16;s1s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s13;s15;s16;s2;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-8603.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=000209683-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000209683</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">35 16 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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">0.000187 0.000061 0.081182 0.028017</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.952950e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1443.1116786902</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-5.346445"
                                 y3="-1.49886"
                                 z3="2.159976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.168982"
                                 y3="3.187565"
                                 z3="-0.630685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.517331"
                                 y3="-1.241135"
                                 z3="0.136194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.574782"
                                 y3="-0.028654"
                                 z3="-0.055758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.794328"
                                 y3="-2.327442"
                                 z3="0.988982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.833122"
                                 y3="-0.853832"
                                 z3="0.859403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.886243"
                                 y3="-1.841071"
                                 z3="-1.254256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.322517"
                                 y3="-0.198864"
                                 z3="-0.705693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.406687"
                                 y3="0.855879"
                                 z3="-0.910464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.897855"
                                 y3="1.275621"
                                 z3="0.393026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.930164"
                                 y3="0.62183"
                                 z3="-1.611446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.767117"
                                 y3="2.143822"
                                 z3="-0.434867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.005469"
                                 y3="2.35468"
                                 z3="0.207005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.023445"
                                 y3="0.094182"
                                 z3="-0.680329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.487207"
                                 y3="0.880512"
                                 z3="0.407307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.598002"
                                 y3="-1.18503"
                                 z3="-0.881923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.495621"
                                 y3="0.405197"
                                 z3="1.273268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.608811"
                                 y3="-1.681042"
                                 z3="-0.024679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.039993"
                                 y3="-0.873586"
                                 z3="1.042555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.450286"
                                 y3="-3.208174"
                                 z3="1.12433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.531947"
                                 y3="-1.932408"
                                 z3="1.987423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.860979"
                                 y3="-2.669831"
                                 z3="0.507253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.641327"
                                 y3="-0.452785"
                                 z3="1.871892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.470517"
                                 y3="-1.750129"
                                 z3="0.970308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.40932"
                                 y3="-0.10227"
                                 z3="0.288297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.548916"
                                 y3="-2.718195"
                                 z3="-1.128162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.988967"
                                 y3="-2.171492"
                                 z3="-1.807483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.412535"
                                 y3="-1.094903"
                                 z3="-1.877465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.035662"
                                 y3="-1.193403"
                                 z3="-1.070315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.849625"
                                 y3="1.467678"
                                 z3="0.895868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.782631"
                                 y3="-0.097303"
                                 z3="-2.438143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.263576"
                                 y3="1.575981"
                                 z3="-2.05807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.277848"
                                 y3="3.356162"
                                 z3="0.566803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.057095"
                                 y3="1.874606"
                                 z3="0.570884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.258944"
                                 y3="-1.807176"
                                 z3="-1.71905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.20621"
                                 y3="4.050352"
                                 z3="-0.325798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.852416"
                                 y3="1.015777"
                                 z3="2.108084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.048258"
                                 y3="-2.669659"
                                 z3="-0.186676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.63429999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19ClO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-9,11,19H,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,16,10,17,18,13,11,8,14,9,4,19,12,3,1,2/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s2s9;s10s12;s11;s14;s14;s15;s16;s1s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s13;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.520405 0.000000 9.095529 5.812950 0.000000 8.355646 4.266479 1.547693 0.000000 8.266194 6.466825 1.558860 2.534582 0.000000 10.282565 6.601083 1.550594 2.572652 2.518928 0.000000 9.849701 6.490059 1.558644 2.537949 2.541840 2.517692 0.000000 7.374083 3.701094 2.571441 1.421110 3.093379 3.899084 3.093615 0.000000 6.933320 2.417939 3.894749 2.492701 4.409338 5.064471 4.415772 1.411793 0.000000 8.876280 3.756195 2.604568 1.416657 3.653484 2.915019 3.661177 2.421359 2.842743 0.000000 6.182596 2.850313 5.128849 3.889465 5.415928 6.441905 5.421369 2.562908 1.527523 4.370249 0.000000 7.574826 1.415636 4.398605 2.851496 5.111666 5.214735 5.126375 2.422807 1.419472 2.445245 2.565455 0.000000 8.527280 2.474603 3.901362 2.464436 4.812074 4.326175 4.824616 2.796431 2.459928 1.412560 3.863609 1.410665 0.000000 4.652681 3.607009 5.757602 4.642076 5.644626 7.090981 6.244919 3.358866 2.557085 5.173691 1.529920 3.471097 4.704185 0.000000 4.111995 3.431339 6.374117 5.163792 6.206765 7.536548 7.126617 4.113128 3.179898 5.399556 2.562550 3.591077 4.732592 1.419980 0.000000 4.111639 5.008278 6.199759 5.364462 5.820877 7.639602 6.527975 4.046486 3.632393 6.155058 2.564884 4.754486 5.908236 1.416735 2.437387 0.000000 2.799506 4.736363 7.292794 6.229312 6.863789 8.433528 8.119484 5.243628 4.494420 6.512219 3.866533 4.910344 5.932908 2.465882 1.411634 2.824781 0.000000 2.797370 5.991911 7.141519 6.400639 6.515023 8.528312 7.596927 5.194095 4.831646 7.159123 3.872493 5.826370 6.918155 2.468741 2.829517 1.415143 2.459649 0.000000 1.829321 5.854691 7.620350 6.758361 6.987454 8.875027 8.308826 5.680505 5.155414 7.292099 4.353278 5.864796 6.904162 2.823361 2.427250 2.424861 1.408849 1.406020 0.000000 9.020909 7.555439 2.202306 3.502636 1.106476 2.743237 2.777895 4.114891 5.469955 4.576506 6.429755 6.186627 5.820165 6.642596 7.244674 6.685802 7.830981 7.313221 7.846099 0.000000 7.892199 6.353238 2.208141 2.792974 1.105342 2.780497 3.514391 3.423561 4.548519 3.601033 5.609118 5.059423 4.671851 5.654694 5.966673 5.925209 6.504306 6.466889 6.723412 1.793280 0.000000 7.486630 6.302756 2.218639 2.793262 1.104732 3.500785 2.809173 2.804792 4.068847 4.081023 4.807743 5.025473 5.035547 4.913132 5.614414 4.900710 6.223804 5.583839 6.191487 1.787874 1.784627 0.000000 10.046534 6.531012 2.213032 2.857679 2.775838 1.105784 3.502898 4.209860 5.233190 2.866030 6.658074 5.203173 4.195409 7.157667 7.398560 7.779946 8.203926 8.553968 8.730990 3.093476 2.579170 3.808919 0.000000 10.885087 7.664721 2.183977 3.521586 2.737814 1.105405 2.732559 4.735114 5.997579 4.013354 7.297970 6.265728 5.425739 7.892120 8.400156 8.297656 9.226529 9.133946 9.551091 2.496187 3.114955 3.753537 1.784240 0.000000 11.006368 6.541024 2.213543 2.856291 3.504359 1.105899 2.778968 4.207054 5.232725 2.866532 6.657507 5.207489 4.198739 7.498188 7.958339 8.164496 8.973609 9.160631 9.510697 3.766086 3.809949 4.385320 1.794560 1.784467 0.000000 10.498419 7.575226 2.201016 3.504410 2.777331 2.739897 1.106518 4.115235 5.475350 4.581548 6.435033 6.198538 5.829739 7.162817 8.050800 7.313663 8.957512 8.297100 9.048975 2.553583 3.793744 3.146733 3.760445 2.487986 3.096726 0.000000 9.255931 6.330639 2.218696 2.798543 2.807565 3.499917 1.104691 2.807536 4.078945 4.090615 4.816707 5.044068 5.050907 5.614983 6.648948 5.748390 7.627597 6.851978 7.695034 3.143732 3.829796 2.622728 4.384296 3.748568 3.812097 1.787121 0.000000 10.568907 6.394082 2.208528 2.798721 3.514863 2.779470 1.105504 3.424054 4.559327 3.615075 5.618040 5.085224 4.694529 6.653488 7.531858 7.081444 8.643862 8.253385 8.945431 3.795077 4.378971 3.831151 3.810819 3.107806 2.582523 1.793079 1.786193 0.000000 7.159565 4.564792 2.759823 2.180563 2.935925 4.273151 2.929014 1.097426 2.149586 3.421288 2.729902 3.407782 3.893708 3.341871 4.346849 3.638554 5.346067 4.785632 5.507157 3.834863 3.483498 2.312944 4.712315 4.913453 4.708002 3.830312 2.305531 3.473394 0.000000 9.745051 4.630073 2.832877 2.183993 3.940210 2.521508 3.946162 3.424709 3.935855 1.093436 5.463375 3.424892 2.159217 6.234087 6.382703 7.195088 7.431281 8.148013 8.230985 4.698431 3.806357 4.607029 2.295124 3.603764 2.294892 4.701833 4.614369 3.817730 4.343457 0.000000 6.628383 3.799188 5.140548 4.117365 5.432618 6.556129 5.122568 2.728250 2.157970 4.842150 1.105598 3.381934 4.558786 2.160138 3.458076 2.626888 4.624651 4.039843 4.829936 6.347150 5.825777 4.720374 6.937009 7.311035 6.765631 6.083627 4.350281 5.319710 2.525585 5.917989 0.000000 6.626943 2.415112 5.967245 4.617044 6.402173 7.182295 6.232415 3.415681 2.150657 4.838966 1.105007 2.661005 4.052603 2.161319 2.838844 3.284387 4.177388 4.499223 4.829363 7.432113 6.563597 5.862648 7.377559 8.098277 7.269767 7.286271 5.673665 6.275705 3.732512 5.906124 1.782033 0.000000 9.178196 2.729355 4.780887 3.454379 5.722617 4.933466 5.737109 3.894883 3.454704 2.177902 4.744753 2.180692 1.098459 5.540485 5.372153 6.818735 6.522287 7.770201 7.617888 6.691484 5.481943 6.040689 4.668765 6.035740 4.673803 6.702870 6.057878 5.508477 4.992166 2.478939 5.506601 4.754018 0.000000 4.972455 2.594725 6.400861 5.046718 6.431821 7.416381 7.242973 4.165418 3.049987 4.994191 2.757170 3.010014 4.106982 2.176368 1.095434 3.429956 2.172985 3.924940 3.421537 7.514799 6.128560 6.000605 7.209593 8.364400 7.728858 8.223136 6.891319 7.527849 4.655251 5.929633 3.816664 2.762290 4.581130 0.000000 4.967350 5.522673 6.093249 5.412447 5.756707 7.606227 6.162833 4.054679 3.853733 6.368444 2.770795 5.139704 6.262264 2.179349 3.434700 1.096726 3.921471 2.170010 3.416166 6.530154 6.058569 4.761761 7.895757 8.184160 8.107923 6.893915 5.261285 6.711264 3.413503 7.407907 2.370709 3.542802 7.243457 4.340514 0.000000 8.234367 0.989003 6.259137 4.724547 7.007372 6.845731 7.008105 4.409796 3.253718 3.932021 3.833927 1.990319 2.529133 4.555034 4.223722 5.965074 5.435781 6.891584 6.644381 8.081652 6.823010 6.970875 6.691662 7.939672 6.685337 8.081838 6.974989 6.824550 5.360901 4.630027 4.758450 3.359099 2.360153 3.265036 6.506056 0.000000 2.925443 5.077913 7.955826 6.861627 7.523876 8.971801 8.908072 6.014368 5.222754 6.969584 4.746541 5.392511 6.302506 3.459728 2.185117 3.918832 1.094088 3.446861 2.177207 8.493468 7.033239 6.984930 8.623000 9.790906 9.504810 9.746703 8.502639 9.415359 6.235062 7.809937 5.597384 4.936878 6.740407 2.514706 5.015493 5.621821 0.000000 2.926232 7.039389 7.706041 7.131389 6.951278 9.125263 8.048763 5.934596 5.727113 8.009355 4.752513 6.813152 7.876965 3.461557 3.923444 2.188775 3.448418 1.093947 2.176455 7.631310 6.969171 5.949842 9.201148 9.632820 9.811364 8.648708 7.238627 8.770612 5.367159 8.981426 4.727625 5.411287 8.769143 5.018862 2.508723 7.954772 4.345885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H19ClO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.459616"
                                 y3="-1.311957"
                                 z3="-0.945869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.354126"
                                 y3="3.383281"
                                 z3="-0.102284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.599849"
                                 y3="-1.438928"
                                 z3="-0.146738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.774544"
                                 y3="-0.12971"
                                 z3="-0.159915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.694203"
                                 y3="-2.624927"
                                 z3="-0.597577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.821624"
                                 y3="-1.372962"
                                 z3="-1.099237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.123265"
                                 y3="-1.711794"
                                 z3="1.295812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.619121"
                                 y3="-0.010621"
                                 z3="0.658846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.811836"
                                 y3="1.147017"
                                 z3="0.695247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.114095"
                                 y3="0.985752"
                                 z3="-0.964507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.423998"
                                 y3="1.225436"
                                 z3="1.589613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.183416"
                                 y3="2.236455"
                                 z3="-0.135386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.32887"
                                 y3="2.159915"
                                 z3="-0.955174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.670413"
                                 y3="0.595346"
                                 z3="0.96504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.232389"
                                 y3="1.131765"
                                 z3="-0.223564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.291905"
                                 y3="-0.531968"
                                 z3="1.55669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.382328"
                                 y3="0.559802"
                                 z3="-0.809405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.444307"
                                 y3="-1.121509"
                                 z3="0.984814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.969835"
                                 y3="-0.56291"
                                 z3="-0.193608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.26593"
                                 y3="-3.572096"
                                 z3="-0.580608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.318535"
                                 y3="-2.463722"
                                 z3="-1.624546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.818722"
                                 y3="-2.744651"
                                 z3="0.065471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.514065"
                                 y3="-1.216368"
                                 z3="-2.149782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.377487"
                                 y3="-2.327299"
                                 z3="-1.052583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.520562"
                                 y3="-0.564561"
                                 z3="-0.814657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.703174"
                                 y3="-2.653869"
                                 z3="1.319912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.294359"
                                 y3="-1.805947"
                                 z3="2.019962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.779974"
                                 y3="-0.890864"
                                 z3="1.637787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.323387"
                                 y3="-0.851682"
                                 z3="1.298768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.995052"
                                 y3="0.953509"
                                 z3="-1.611405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.207145"
                                 y3="0.72079"
                                 z3="2.54912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.628113"
                                 y3="2.288182"
                                 z3="1.813109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.611441"
                                 y3="3.010284"
                                 z3="-1.590498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.766585"
                                 y3="2.007731"
                                 z3="-0.687986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.878128"
                                 y3="-0.959396"
                                 z3="2.478048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.737095"
                                 y3="4.103287"
                                 z3="-0.661794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.814042"
                                 y3="0.978394"
                                 z3="-1.723425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.919202"
                                 y3="-1.991662"
                                 z3="1.447447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 Cl 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.63429999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19ClO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-9,11,19H,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,16,10,17,18,13,11,8,14,9,4,19,12,3,1,2/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s2s9;s10s12;s11;s14;s14;s15;s16;s1s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s13;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5348571 0.1586969 0.1386271</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= 12246 NPrTT= 61181 LenC2= 10718 LenP2D= 34222.</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= 236 RedAO= T EigKep= 4.52D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 221 221 222 222 222 MxSgAt= 38 MxSgA2= 38.</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">-1193.03966528741</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.14210399032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102438702908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.38742241788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245318427559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39435706067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006934642791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41861763239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024260571719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41957005986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000952427468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41961928319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049223332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41963747656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018193368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943847616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000199000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943900218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000526020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943922233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943985570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000633366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943989116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943989416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943989438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943989439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.41943989441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1193.41943989</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">1.188236343481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684023504340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.859256042274e+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=397907407.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188938 IEndB=      188938 NGot=   939524096 MDV=   548272598</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272598 LenY=   548216461</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=  27966 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523476 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=397729672.</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= 27966 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.45D+02 8.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 7.82D+01 1.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.83D-01 9.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.58D-04 3.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.22D-08 1.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.08D-11 2.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.03D-15 4.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 117 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 193.50 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">235.347 -9.110 190.859 -2.691 -18.537 154.285</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">370.110 -21.571 363.299 -1.874 -58.821 299.136</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">PT3182.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T23:51:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.69475 -18.79790 -9.96661 -9.96034 -9.91994 -9.91886 -9.91574 -9.91533 -9.91420 -9.91163 -9.91013 -9.90789 -9.90683 -9.90503 -9.90416 -9.90208 -9.88332 -9.88230 -9.88088 -9.17379 -6.99945 -6.98585 -6.98557 -0.97300 -0.80267 -0.78454 -0.75877 -0.73862 -0.70892 -0.68284 -0.66980 -0.66172 -0.61987 -0.61341 -0.60645 -0.57044 -0.55648 -0.54230 -0.52280 -0.49557 -0.48446 -0.45246 -0.43608 -0.42850 -0.41541 -0.40900 -0.39815 -0.38943 -0.38289 -0.38026 -0.37812 -0.37459 -0.36058 -0.35184 -0.34503 -0.34154 -0.33870 -0.33116 -0.32777 -0.31759 -0.31450 -0.30601 -0.30267 -0.29548 -0.28573 -0.27712 -0.27685 -0.27274 -0.26127 -0.23226 -0.22349 -0.20884 -0.19379</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.04620 -0.04181 -0.03593 -0.02262 -0.00801 0.02602 0.07170 0.08568 0.09018 0.09560 0.10338 0.10746 0.11227 0.12090 0.12152 0.13237 0.14231 0.14503 0.14988 0.15180 0.15778 0.16117 0.16335 0.16578 0.16915 0.17526 0.18052 0.18192 0.18655 0.20304 0.21273 0.21519 0.21892 0.22400 0.23554 0.23857 0.24579 0.25939 0.26357 0.27939 0.28406 0.28560 0.29130 0.29505 0.29967 0.30744 0.31258 0.32352 0.32726 0.32837 0.34233 0.34980 0.35533 0.35847 0.35912 0.37197 0.37389 0.38010 0.38142 0.38707 0.39039 0.39714 0.40247 0.40664 0.41010 0.41189 0.42282 0.42578 0.43083 0.43954 0.45377 0.45403 0.46429 0.46719 0.47777 0.49055 0.49275 0.50969 0.52165 0.52999 0.54672 0.57509 0.57989 0.58432 0.60689 0.61378 0.62114 0.63145 0.63607 0.65794 0.66483 0.67561 0.69249 0.69574 0.71839 0.72744 0.73876 0.75382 0.76767 0.79804 0.81994 0.84687 0.85458 0.88892 0.89761 0.90510 0.93170 0.93678 0.95278 0.96870 0.97252 0.98695 0.99512 1.00869 1.03762 1.05085 1.06024 1.06939 1.09161 1.10759 1.11316 1.13042 1.14130 1.14352 1.15524 1.16097 1.17024 1.18607 1.19136 1.23150 1.26283 1.26869 1.29468 1.31915 1.36049 1.43515 1.43986 1.46851 1.50284 1.74971 5.88280 5.91373 5.91845 8.80750 22.27688 22.36474 22.52421 22.54923 22.57046 22.57797 22.60939 22.62961 22.63274 22.64496 22.67235 22.68976 22.69249 22.71709 22.73716 22.77568 22.81395 41.52581 217.70812</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl O C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.071410 -0.453542 0.119845 0.530974 -0.696654 -0.747060 -0.699372 -0.565062 0.358636 -0.414123 -0.720082 0.118896 -0.413857 0.522393 -0.364273 -0.438498 -0.213214 -0.206846 -0.107964 0.206360 0.223693 0.218177 0.216088 0.217738 0.214782 0.207983 0.215417 0.221901 0.231666 0.249292 0.213987 0.253340 0.214223 0.266321 0.231101 0.356994 0.250449 0.251699</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl O C 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="19">-0.071410 -0.096547 0.119845 0.530974 -0.048423 -0.098452 -0.054071 -0.333396 0.358636 -0.164832 -0.252755 0.118896 -0.199635 0.522393 -0.097951 -0.207396 0.037235 0.044853 -0.107964</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.44947360e+00 5.46220411e-01 -1.73263294e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35346775e+02 -9.11028103e+00 1.90858668e+02 -2.69120097e+00 -1.85370750e+01 1.54284628e+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">-4.8871 -0.0018 0.0012 0.0016 1.4837 10.7829 18.4202 21.2257 30.3474</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">16.4239 21.0282 29.6113 53.9015 92.0116 103.5829 151.9740 171.4532 201.0301 203.7655 247.3118 262.6879 278.7047 285.4119 293.8720 315.3483 325.6477 352.3728 357.8434 365.6092 379.7597 407.7729 409.6768 430.3656 453.6184 474.6622 496.2287 505.4177 574.3241 605.4588 628.4019 650.9812 657.5133 712.9080 732.4810 768.8769 793.6123 804.2136 813.1841 829.3148 840.9233 905.1564 912.5077 919.9172 928.5184 934.4536 934.5931 943.6028 957.3168 970.4746 1000.2729 1018.4454 1026.5203 1070.8062 1073.5842 1103.1302 1115.0862 1158.6287 1180.3270 1182.7357 1197.5864 1205.6297 1209.6773 1214.7890 1243.4739 1274.6598 1293.5329 1306.4674 1313.5098 1374.3857 1376.1965 1377.3083 1379.3872 1396.5052 1403.7646 1417.4487 1459.8679 1463.4930 1465.9349 1468.8521 1477.6535 1479.6863 1487.1286 1495.5738 1501.4319 1587.9818 1598.3623 1606.2744 1616.2985 2971.3295 2972.2751 2977.6613 3002.5441 3059.7979 3066.0049 3067.6146 3069.2073 3075.9399 3078.0123 3081.3412 3107.8707 3116.7902 3124.9728 3143.4381 3165.8557 3165.9054 3169.3559 3583.2704</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.9338 5.2912 3.1419 5.5147 4.2905 6.2222 4.4671 3.2566 1.6563 2.2235 1.1008 3.4177 3.3683 3.9513 3.7925 1.0745 3.1785 2.0867 1.2686 2.5341 4.5142 3.0209 3.0456 3.6167 3.2530 3.2991 3.0857 2.9527 3.7021 5.4702 6.7786 5.1628 4.1282 3.7832 4.3388 3.8119 2.7082 1.4856 3.0463 1.2986 1.8055 1.9868 2.2720 1.6405 1.7137 1.4416 1.5344 1.2126 1.5625 1.3746 4.5305 1.4122 1.3833 2.6301 2.3296 1.3877 1.8903 1.2007 1.1789 1.1942 2.1220 2.9596 2.0830 2.8904 2.5669 2.9911 1.3371 1.4086 1.3810 1.3481 1.2904 3.7812 5.5378 2.7419 1.2041 3.4839 1.0505 1.0513 1.1897 1.0948 1.8931 1.1159 1.0513 1.1900 2.0278 7.4724 6.3106 6.4980 6.6593 1.0348 1.0349 1.0359 1.0598 1.1020 1.1000 1.0999 1.1004 1.0985 1.0994 1.0990 1.0897 1.0902 1.0899 1.0892 1.0927 1.0952 1.0965 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0006 0.0014 0.0016 0.0094 0.0214 0.0393 0.0608 0.0564 0.0394 0.0544 0.0397 0.1390 0.1542 0.1896 0.1930 0.0630 0.1986 0.1527 0.0957 0.1996 0.3836 0.2960 0.3012 0.3947 0.3944 0.4379 0.4477 0.4444 0.7195 1.1815 1.5771 1.2891 1.0515 1.1329 1.3716 1.3277 1.0050 0.5661 1.1869 0.5262 0.7522 0.9591 1.1146 0.8180 0.8705 0.7417 0.7897 0.6361 0.8437 0.7628 2.6707 0.8630 0.8588 1.7768 1.5820 0.9950 1.3848 0.9497 0.9677 0.9842 1.7931 2.5346 1.7959 2.5131 2.3385 2.8634 1.3182 1.4166 1.4038 1.5003 1.4399 4.2261 6.2081 3.1505 1.3980 4.1241 1.3190 1.3266 1.5064 1.3917 2.4354 1.4395 1.3699 1.5683 2.6933 11.1020 9.4988 9.8780 10.2500 5.3830 5.3866 5.4114 5.6291 6.0789 6.0926 6.0981 6.1074 6.1237 6.1368 6.1479 6.2011 6.2399 6.2709 6.3409 6.4525 6.4678 6.4895 8.0641</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.0112 0.1808 0.0375 0.0465 0.4030 0.3861 1.5521 0.7828 0.8330 0.7374 0.0859 2.0739 0.3387 1.1718 0.4765 0.1737 0.4923 10.2277 121.2417 3.3649 3.3190 3.1789 2.2835 1.5021 15.9929 3.9556 9.3574 5.7132 22.7400 3.6746 0.4627 5.6248 18.9486 6.9900 3.8576 4.6985 27.6599 49.1029 15.4150 1.9141 31.8877 6.9943 2.1586 5.6180 2.9723 1.6281 2.4905 0.7319 2.6310 0.8129 43.1593 0.5948 0.1485 50.9640 66.9206 56.6846 57.6821 34.3515 1.2345 2.4440 2.6029 6.4982 0.8592 1.9914 19.4806 78.5294 0.6454 1.7337 11.6188 19.2963 16.9377 4.3280 23.5637 7.6627 8.5183 5.1040 0.0018 0.1343 29.3180 7.2723 69.6159 31.3040 11.2992 0.4347 93.9166 1.2349 2.3767 1.0557 5.9059 31.8943 32.2968 30.1328 24.3291 4.8983 4.6809 4.2299 19.6105 119.1392 37.1573 47.5949 23.8078 11.0653 14.0285 1.0529 11.0877 9.1285 1.1809 33.1109</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">17 8 6 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 1 1 1 1</array>
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                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.63429999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19ClO/c1-17(2,3)14-6-9-16(19)13(11-14)10-12-4-7-15(18)8-5-12/h4-9,11,19H,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,15,16,10,17,18,13,11,8,14,9,4,19,12,3,1,2/E:(1,2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38ClOCC3CCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s2s9;s10s12;s11;s14;s14;s15;s16;s1s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s11;s11;s13;s15;s16;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
