<?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">000237676</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.76376"
                        y3="-0.70924"
                        z3="-0.92729"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.17871"
                        y3="1.37295"
                        z3="0.26806"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.29799"
                        y3="0.70141"
                        z3="-1.70949"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.73835"
                        y3="1.77113"
                        z3="1.47658"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.80183"
                        y3="0.13896"
                        z3="0.44288"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.17648"
                        y3="0.70484"
                        z3="0.14777"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82723"
                        y3="-1.37537"
                        z3="0.36753"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2352"
                        y3="0.71874"
                        z3="-0.50585"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.35348"
                        y3="1.89862"
                        z3="-0.40426"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.45698"
                        y3="0.8423"
                        z3="-0.35735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67091"
                        y3="0.7576"
                        z3="-1.16345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.02797"
                        y3="-2.10486"
                        z3="1.54944"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.96848"
                        y3="1.16202"
                        z3="1.21135"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.6765"
                        y3="-2.05135"
                        z3="-0.85131"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.99163"
                        y3="0.61663"
                        z3="1.06329"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.94884"
                        y3="1.26601"
                        z3="-1.40708"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.07433"
                        y3="-3.50091"
                        z3="1.50832"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.24717"
                        y3="1.66813"
                        z3="0.96084"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.72106"
                        y3="-3.4474"
                        z3="-0.8848"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.73951"
                        y3="1.72122"
                        z3="-0.34678"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.92018"
                        y3="-4.1749"
                        z3="0.29276"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.1109"
                        y3="1.79287"
                        z3="1.03918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.49621"
                        y3="0.44183"
                        z3="1.48787"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.09251"
                        y3="2.18876"
                        z3="-1.43984"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.60942"
                        y3="2.78612"
                        z3="0.20952"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.28324"
                        y3="1.11707"
                        z3="-1.05452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.05204"
                        y3="0.40802"
                        z3="-1.99403"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.15305"
                        y3="-1.58917"
                        z3="2.49939"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.59491"
                        y3="1.12333"
                        z3="2.23266"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.51645"
                        y3="-1.48948"
                        z3="-1.77567"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.59381"
                        y3="-0.30376"
                        z3="1.14325"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.16702"
                        y3="0.58682"
                        z3="1.80626"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.32888"
                        y3="1.30658"
                        z3="-2.42696"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.23134"
                        y3="-4.06419"
                        z3="2.42669"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.86046"
                        y3="2.02169"
                        z3="1.78805"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.60003"
                        y3="-3.96847"
                        z3="-1.83357"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.73523"
                        y3="2.11564"
                        z3="-0.53921"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.95527"
                        y3="-5.26195"
                        z3="0.26333"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.65608"
                        y3="0.93414"
                        z3="1.44182"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.17411"
                        y3="1.82635"
                        z3="-0.05116"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.48272"
                        y3="2.72739"
                        z3="1.47919"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C18H19ClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.6437999999998</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/C18H19ClO3/c1-21-12-16(19)13-22-18(20)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,18,17,19,11,13,12,14,15,9,6,7,10,5,8,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,20.1/rA:41ClOO1OCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s5;s2;s1s9;s6;s7;s6;s7;s4s10;s11;s12;s13;s14;s16s18;s17s19;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/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-379.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=000237676.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">000237676</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 16 16 16 12 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="41">34.9688527 15.9949146 15.9949146 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 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="41">3 0 0 0 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="41">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 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="42">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 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">10 8 9 8 15 22 6 7 8 23 11 13 12 14 10 24 25 15 26 16 27 17 28 18 29 19 30 31 32 20 33 21 34 20 35 21 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7924 1.3846 1.452 1.2054 1.4357 1.4407 1.5156 1.5164 1.5204 1.1301 1.4023 1.4027 1.4033 1.4019 1.5283 1.1067 1.109 1.5346 1.1155 1.3968 1.0932 1.3974 1.0881 1.3978 1.0882 1.3972 1.0935 1.1028 1.1104 1.3988 1.0891 1.3984 1.0887 1.3982 1.0888 1.3984 1.0892 1.0881 1.088 1.094 1.0927 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">8 15 6 6 6 7 7 8 5 5 11 5 5 12 2 2 3 2 2 2 10 10 24 1 1 1 9 9 15 6 6 16 7 7 17 6 6 18 7 7 19 4 4 4 10 10 31 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 4 4 4 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 22 7 8 23 8 23 23 11 13 13 12 14 14 3 5 5 10 24 25 24 25 25 9 15 26 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 10 31 32 31 32 32 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">117.6168 114.8494 110.3649 110.7791 108.9823 111.1754 108.5486 106.8783 121.0579 119.0902 119.8446 118.6629 121.5295 119.8 121.9664 107.2284 130.7777 108.6466 109.7186 102.7191 112.3462 111.6844 111.2549 108.0159 107.5667 107.5161 112.4338 110.2063 110.9004 119.9581 119.9197 120.1205 119.952 120.3549 119.6924 119.9092 120.413 119.6776 119.9486 120.1937 119.8561 109.2348 111.4848 102.4288 112.34 111.3858 109.5489 120.2251 119.7448 120.0301 120.2258 119.7903 119.9839 120.2282 119.781 119.9908 120.277 119.6929 120.0301 119.8347 120.076 120.0893 119.796 120.0986 120.1054 110.5593 111.0093 102.3466 111.2531 110.6046 110.7489</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 9 8 8 8 22 22 22 15 15 15 7 7 8 8 23 23 6 6 8 8 23 23 6 6 7 7 23 23 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 2 2 2 24 24 24 25 25 25 1 1 1 9 9 9 26 26 26 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">8 8 9 9 9 15 15 15 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 5 10 24 25 10 31 32 39 40 41 11 13 11 13 11 13 12 14 12 14 12 14 2 3 2 3 2 3 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 1 15 26 1 15 26 1 15 26 4 31 32 4 31 32 4 31 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">7.8291 -173.8876 92.3479 -30.8277 -149.2317 83.9836 -40.7647 -157.828 60.8648 -63.1052 178.6948 75.9971 -103.0163 -47.5734 133.4131 -164.8909 16.0956 94.2821 -84.7073 -142.3772 38.6334 -25.093 155.9176 -119.9189 58.1578 116.9777 -64.9455 -1.3188 176.758 -179.0735 1.4154 -0.0674 -179.5785 179.0151 -0.8386 -0.0106 -179.8643 -179.1322 0.5604 -0.1249 179.5677 179.2395 -1.2255 0.2614 179.7963 -50.1038 68.4273 -167.294 71.4783 -169.9906 -45.7119 -162.7005 -44.1695 80.1092 -171.1108 -46.8631 76.4658 70.0944 -165.6579 -42.329 -53.7997 70.448 -166.223 0.1123 -179.9199 179.6224 -0.4098 -0.0538 179.9303 -179.7485 0.2357 0.0441 -179.9503 179.8989 -0.0956 -0.2202 179.7896 -179.7568 0.2531 -0.0788 179.9218 179.9536 -0.0459 0.0959 -179.9163 -179.8882 0.0996 0.0003 179.9998 179.9948 -0.0058 0.0414 -179.9463 -179.9685 0.0438</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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15225 NPrTT= 76763 LenC2= 13158 LenP2D= 40899.</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= 266 RedAO= T EigKep= 7.94D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 218</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="117">0.00116 0.00194 0.00336 0.00516 0.00584 0.00901 0.01151 0.01203 0.01443 0.01496 0.02027 0.02065 0.02086 0.02088 0.02091 0.02107 0.02109 0.02110 0.02112 0.02114 0.02114 0.02115 0.02118 0.02120 0.02124 0.02153 0.02594 0.03698 0.04372 0.04983 0.05111 0.05276 0.05677 0.05869 0.06088 0.06172 0.06539 0.09826 0.10019 0.10536 0.10983 0.11379 0.13303 0.13702 0.15316 0.15962 0.15992 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16005 0.16011 0.16104 0.16195 0.16226 0.17701 0.18837 0.19503 0.21954 0.21997 0.21999 0.22005 0.22284 0.23088 0.23531 0.23629 0.24615 0.24670 0.25050 0.25165 0.25700 0.26697 0.28698 0.29176 0.30150 0.30667 0.31271 0.31771 0.32181 0.32516 0.32736 0.32899 0.33428 0.33579 0.33933 0.34349 0.34465 0.34487 0.34574 0.34909 0.34920 0.34958 0.34984 0.35020 0.35034 0.35037 0.35148 0.38581 0.39967 0.41078 0.41621 0.41684 0.41703 0.41928 0.45268 0.45411 0.45582 0.45816 0.45890 0.45957 0.46087 0.48007 0.50746 0.92347</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.77470853D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00162772 0.00000109 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000052 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">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 R40 R41 R42 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 A68 A69 A70 A71 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="208">3.59412 2.65611 2.80287 2.35972 2.77650 2.77281 2.91067 2.91124 2.89296 2.08503 2.67781 2.67711 2.68040 2.67830 2.88518 2.08485 2.08780 2.91055 2.08530 2.66767 2.06831 2.66762 2.07329 2.67184 2.07365 2.67130 2.06936 2.09452 2.08124 2.67388 2.07089 2.67274 2.07096 2.67043 2.07091 2.67006 2.07099 2.07085 2.07074 2.09642 2.09716 2.08074 2.04524 1.98379 1.96748 1.91915 1.88242 1.95083 1.88404 1.85476 2.11914 2.08487 2.07915 2.05960 2.14780 2.07530 2.15351 1.91503 2.21455 1.92012 1.90899 1.85017 1.95323 1.89264 1.93590 1.91543 1.88194 1.82181 1.99118 1.90395 1.94172 2.09958 2.09024 2.09337 2.10811 2.08553 2.08952 2.10511 2.08706 2.09101 2.09948 2.09230 2.09135 1.91206 1.94253 1.85236 1.92483 1.91684 1.91393 2.10085 2.08927 2.09306 2.09526 2.09133 2.09659 2.09442 2.09205 2.09671 2.10335 2.08595 2.09387 2.08725 2.09833 2.09761 2.08485 2.09846 2.09986 1.93763 1.96471 1.84589 1.90091 1.91063 1.90283 0.06009 -3.09450 2.05345 -0.09866 -2.18688 1.48363 -0.64969 -2.73105 0.99621 -1.13998 3.06707 0.91881 -2.23069 -1.27073 1.86296 2.99702 -0.15247 1.50640 -1.60118 -2.60452 0.57109 -0.57086 2.60474 -2.13872 0.98931 1.94546 -1.20970 -0.10586 3.02217 3.13623 -0.00514 0.00252 -3.13885 -3.13895 0.00075 -0.00509 3.13462 -3.10467 0.02914 0.00437 3.13817 3.10558 -0.04762 -0.00171 3.12827 -1.11661 0.99726 -3.10272 1.00939 3.12326 -0.97672 -3.13281 -1.01894 1.16427 -2.99010 -0.84624 1.26503 1.16073 -2.97859 -0.86732 -1.00229 1.14157 -3.03035 0.00153 -3.14153 -3.14028 -0.00016 -0.00325 3.14132 -3.13704 0.00752 0.00360 -3.13815 -3.13610 0.00534 -0.00207 3.13607 -3.13205 0.00608 -0.00305 3.13834 3.14001 -0.00178 -0.00057 -3.13790 3.13804 0.00071 0.00050 -3.14089 -3.14094 0.00085 0.00321 3.14054 -3.13491 0.00242</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="208">0.00007 -0.00004 0.00006 0.00001 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">0.00047 -0.00014 0.00021 0.00001 0.00014 -0.00001 0.00014 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00009 -0.00003 -0.00001 -0.00016 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00013 -0.00021 -0.00013 0.00049 0.00003 -0.00006 -0.00010 0.00005 0.00005 -0.00009 0.00013 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00009 -0.00019 0.00010 0.00005 0.00013 -0.00009 -0.00010 -0.00024 0.00012 0.00018 0.00010 -0.00003 -0.00008 0.00011 0.00003 0.00000 -0.00003 -0.00003 0.00005 -0.00001 0.00002 -0.00004 0.00002 -0.00016 -0.00006 0.00003 0.00007 0.00008 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00011 -0.00034 -0.00120 -0.00125 -0.00125 0.00058 0.00064 0.00061 -0.00024 -0.00026 -0.00024 0.00166 0.00183 0.00128 0.00145 0.00153 0.00170 -0.00065 -0.00063 -0.00065 -0.00063 -0.00042 -0.00040 0.00174 0.00151 0.00171 0.00148 0.00145 0.00121 0.00016 0.00020 -0.00001 0.00003 -0.00021 -0.00013 -0.00004 0.00003 -0.00004 -0.00010 -0.00005 -0.00012 0.00006 0.00015 0.00008 0.00017 0.00007 -0.00004 0.00032 0.00001 -0.00010 0.00026 0.00028 0.00016 0.00052 0.00035 0.00021 0.00036 0.00046 0.00033 0.00047 0.00005 -0.00008 0.00006 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00008 0.00003 -0.00001 0.00007 -0.00002 0.00000 -0.00009 -0.00001 -0.00009 -0.00010 -0.00018 0.00001 0.00001 -0.00001 0.00000 0.00009 0.00006 0.00014 0.00011 -0.00006 -0.00006 0.00003 0.00003 -0.00007 -0.00004 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">3.59459 2.65597 2.80308 2.35972 2.77664 2.77280 2.91081 2.91121 2.89299 2.08503 2.67782 2.67708 2.68040 2.67830 2.88509 2.08482 2.08780 2.91039 2.08530 2.66765 2.06832 2.66762 2.07329 2.67183 2.07363 2.67129 2.06933 2.09448 2.08123 2.67388 2.07088 2.67272 2.07096 2.67041 2.07090 2.67004 2.07099 2.07084 2.07074 2.09641 2.09716 2.08074 2.04519 1.98382 1.96735 1.91894 1.88228 1.95132 1.88407 1.85471 2.11904 2.08492 2.07920 2.05951 2.14792 2.07526 2.15353 1.91501 2.21456 1.92010 1.90889 1.84999 1.95333 1.89268 1.93603 1.91534 1.88184 1.82157 1.99129 1.90413 1.94182 2.09955 2.09016 2.09348 2.10814 2.08553 2.08949 2.10508 2.08711 2.09100 2.09949 2.09226 2.09137 1.91190 1.94247 1.85239 1.92490 1.91692 1.91397 2.10085 2.08928 2.09306 2.09526 2.09132 2.09660 2.09442 2.09204 2.09672 2.10337 2.08597 2.09384 2.08726 2.09832 2.09760 2.08484 2.09850 2.09985 1.93765 1.96469 1.84589 1.90092 1.91062 1.90282 0.05998 -3.09483 2.05225 -0.09991 -2.18814 1.48421 -0.64905 -2.73044 0.99597 -1.14023 3.06684 0.92047 -2.22886 -1.26945 1.86441 2.99856 -0.15077 1.50576 -1.60180 -2.60517 0.57046 -0.57129 2.60434 -2.13698 0.99082 1.94717 -1.20822 -0.10442 3.02338 3.13639 -0.00494 0.00251 -3.13882 -3.13916 0.00062 -0.00513 3.13465 -3.10470 0.02904 0.00431 3.13805 3.10564 -0.04748 -0.00163 3.12844 -1.11654 0.99721 -3.10240 1.00941 3.12316 -0.97646 -3.13253 -1.01878 1.16479 -2.98975 -0.84603 1.26539 1.16119 -2.97827 -0.86685 -1.00224 1.14148 -3.03029 0.00156 -3.14149 -3.14030 -0.00016 -0.00328 3.14124 -3.13701 0.00751 0.00367 -3.13816 -3.13610 0.00525 -0.00208 3.13598 -3.13216 0.00590 -0.00304 3.13836 3.14001 -0.00178 -0.00047 -3.13784 3.13818 0.00082 0.00044 -3.14096 -3.14091 0.00088 0.00314 3.14050 -3.13491 0.00245</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">0.000069 0.000011 0.005822 0.001628</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.282356e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">10 8 9 8 15 22 6 7 8 23 11 13 12 14 10 24 25 15 26 16 27 17 28 18 29 19 30 31 32 20 33 21 34 20 35 21 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.9019 1.4056 1.4832 1.2487 1.4693 1.4673 1.5403 1.5406 1.5309 1.1033 1.417 1.4167 1.4184 1.4173 1.5268 1.1033 1.1048 1.5402 1.1035 1.4117 1.0945 1.4116 1.0971 1.4139 1.0973 1.4136 1.0951 1.1084 1.1013 1.415 1.0959 1.4144 1.0959 1.4131 1.0959 1.4129 1.0959 1.0958 1.0958 1.1094 1.1098 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">8 15 6 6 6 7 7 8 5 5 11 5 5 12 2 2 3 2 2 2 10 10 24 1 1 1 9 9 15 6 6 16 7 7 17 6 6 18 7 7 19 4 4 4 10 10 31 11 11 20 12 12 21 13 13 20 14 14 21 16 16 18 17 17 19 4 4 4 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 22 7 8 23 8 23 23 11 13 13 12 14 14 3 5 5 10 24 25 24 25 25 9 15 26 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 10 31 32 31 32 32 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">117.1836 113.6631 112.7283 109.9594 107.8544 111.7743 107.9474 106.2701 121.4177 119.4543 119.1265 118.0064 123.0596 118.906 123.3873 109.7234 126.8846 110.0146 109.3769 106.007 111.9117 108.44 110.9187 109.7463 107.8274 104.382 114.086 109.0882 111.2525 120.2968 119.7619 119.9413 120.786 119.492 119.7206 120.614 119.5798 119.8062 120.2911 119.8801 119.8255 109.5528 111.2986 106.1322 110.2844 109.8267 109.6601 120.37 119.7065 119.9234 120.0497 119.8243 120.1258 120.0015 119.8658 120.1327 120.5133 119.5163 119.9701 119.5906 120.2253 120.1841 119.4533 120.2331 120.3132 111.0178 112.5696 105.7618 108.9139 109.471 109.0239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">9 9 8 8 8 22 22 22 15 15 15 7 7 8 8 23 23 6 6 8 8 23 23 6 6 7 7 23 23 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 2 2 2 24 24 24 25 25 25 1 1 1 9 9 9 26 26 26 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">8 8 9 9 9 15 15 15 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">3 5 10 24 25 10 31 32 39 40 41 11 13 11 13 11 13 12 14 12 14 12 14 2 3 2 3 2 3 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 1 15 26 1 15 26 1 15 26 4 31 32 4 31 32 4 31 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">3.4426 -177.3016 117.6538 -5.653 -125.2993 85.0058 -37.2245 -156.4776 57.0786 -65.3159 175.7304 52.644 -127.809 -72.8072 106.7398 171.7169 -8.7361 86.3106 -91.7406 -149.2279 32.7209 -32.7081 149.2406 -122.5396 56.6834 111.4664 -69.3105 -6.0655 173.1575 179.6929 -0.2946 0.1445 -179.8431 -179.8489 0.043 -0.2914 179.6004 -177.8842 1.6698 0.2501 179.8042 177.9367 -2.7286 -0.0979 179.2368 -63.977 57.1385 -177.7728 57.8339 178.9495 -55.9618 -179.4966 -58.3811 66.7076 -171.3201 -48.4861 72.481 66.5051 -170.6609 -49.6938 -57.4271 65.4069 -173.626 0.0876 -179.9965 -179.9249 -0.009 -0.1861 179.9842 -179.7392 0.4311 0.206 -179.8026 -179.6855 0.3058 -0.1183 179.6835 -179.4534 0.3484 -0.1747 179.8139 179.9096 -0.1018 -0.0325 -179.7883 179.7967 0.0409 0.0286 -179.96 -179.9628 0.0486 0.1839 179.9396 -179.617</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="-2.763762"
                                 y3="-0.709239"
                                 z3="-0.927294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.178713"
                                 y3="1.372946"
                                 z3="0.268063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.297991"
                                 y3="0.701405"
                                 z3="-1.709488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.738353"
                                 y3="1.771127"
                                 z3="1.47658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.801832"
                                 y3="0.138956"
                                 z3="0.442876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.176482"
                                 y3="0.70484"
                                 z3="0.147766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.827229"
                                 y3="-1.375369"
                                 z3="0.367527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.235202"
                                 y3="0.718737"
                                 z3="-0.505851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.35348"
                                 y3="1.89862"
                                 z3="-0.404262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.456979"
                                 y3="0.842301"
                                 z3="-0.35735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.670906"
                                 y3="0.757602"
                                 z3="-1.163445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.027969"
                                 y3="-2.104861"
                                 z3="1.549443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.968484"
                                 y3="1.16202"
                                 z3="1.21135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.6765"
                                 y3="-2.051349"
                                 z3="-0.851311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.991633"
                                 y3="0.616629"
                                 z3="1.063289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.948843"
                                 y3="1.26601"
                                 z3="-1.407075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.074329"
                                 y3="-3.500907"
                                 z3="1.508322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.247168"
                                 y3="1.668133"
                                 z3="0.960835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.721055"
                                 y3="-3.447403"
                                 z3="-0.884795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.739505"
                                 y3="1.721215"
                                 z3="-0.346777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.920176"
                                 y3="-4.174902"
                                 z3="0.292756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.110904"
                                 y3="1.792871"
                                 z3="1.039179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.49621"
                                 y3="0.441826"
                                 z3="1.487866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.092506"
                                 y3="2.18876"
                                 z3="-1.439839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.609424"
                                 y3="2.786119"
                                 z3="0.209522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.283244"
                                 y3="1.117072"
                                 z3="-1.054522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.052035"
                                 y3="0.408021"
                                 z3="-1.994034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.153049"
                                 y3="-1.589169"
                                 z3="2.499391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.594909"
                                 y3="1.123332"
                                 z3="2.232655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.516447"
                                 y3="-1.48948"
                                 z3="-1.775673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.593814"
                                 y3="-0.303763"
                                 z3="1.143249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.167018"
                                 y3="0.586823"
                                 z3="1.806262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.328878"
                                 y3="1.306584"
                                 z3="-2.426957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.231337"
                                 y3="-4.06419"
                                 z3="2.426693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.86046"
                                 y3="2.021687"
                                 z3="1.788052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.60003"
                                 y3="-3.96847"
                                 z3="-1.833572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.735226"
                                 y3="2.115643"
                                 z3="-0.53921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.955267"
                                 y3="-5.261952"
                                 z3="0.263329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.656075"
                                 y3="0.934138"
                                 z3="1.441817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.174113"
                                 y3="1.82635"
                                 z3="-0.051155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.482716"
                                 y3="2.727386"
                                 z3="1.479185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H19ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.6437999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19ClO3/c1-21-12-16(19)13-22-18(20)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,18,17,19,11,13,12,14,15,9,6,7,10,5,8,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,20.1/rA:41ClOO1OCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s5;s2;s1s9;s6;s7;s6;s7;s4s10;s11;s12;s13;s14;s16s18;s17s19;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3710774 0.1619205 0.1328605</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  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="266">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="266">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="266">0.74382 1.22403 0.97433 1.01066 1.08434 0.92884 1.79998 1.78746 1.80110 0.22726 0.22861 0.22739 0.89087 0.72859 0.90295 0.87325 0.63515 0.92295 1.13235 0.85928 0.94751 0.89084 1.04252 1.19362 1.20565 0.22308 0.37285 0.37435 1.13243 0.85920 0.97094 0.84312 1.23339 1.10347 1.08256 0.39835 0.38314 0.18710 1.13233 0.85944 0.94408 0.88389 1.00465 1.14227 1.28830 0.18457 0.35266 0.46335 1.17418 0.81386 0.71344 0.77284 0.87884 0.88942 0.91311 0.08448 0.07595 0.22446 1.17437 0.81388 0.75630 0.36430 0.87040 0.79574 0.93137 -0.11099 0.15335 -0.26787 1.17437 0.81389 0.75663 0.36870 0.78230 0.88280 0.93162 0.20480 -0.17519 -0.25855 1.17457 0.81379 0.80223 0.27386 0.83019 0.75660 0.87743 0.07477 0.12755 0.04219 1.17437 0.81412 0.74489 0.61394 0.75234 0.89941 0.95071 0.04215 0.13260 0.19915 1.17444 0.81394 0.73559 0.69124 0.90352 0.77510 0.90739 0.17920 0.06684 0.14200 1.17434 0.81399 0.75223 0.54758 0.91122 0.78968 0.93373 0.08474 0.20757 0.14110 1.17435 0.81402 0.75279 0.53491 0.77473 0.92977 0.92777 0.24089 0.09352 0.18483 1.17436 0.81403 0.75285 0.53500 0.90516 0.79406 0.93213 0.11309 0.21576 0.20473 1.17434 0.81398 0.75206 0.54943 0.76525 0.93275 0.93761 0.22877 0.04208 0.18460 1.17441 0.81415 0.74861 0.59123 0.89762 0.80996 0.88658 0.14836 0.12926 0.09471 1.17438 0.81409 0.75529 0.51614 0.90089 0.78138 0.93985 0.03917 0.20161 0.12475 1.17438 0.81411 0.75546 0.51223 0.76101 0.92693 0.93417 0.24252 0.02501 0.08675 1.17438 0.81412 0.75560 0.51041 0.90364 0.78588 0.93265 0.07583 0.22270 0.05290 1.17438 0.81409 0.75531 0.51676 0.75755 0.92941 0.93503 0.24163 0.02477 0.09781 1.17439 0.81414 0.75518 0.52492 0.91627 0.78888 0.91682 0.15870 0.22259 -0.02339 1.17438 0.81414 0.75518 0.52373 0.76415 0.94343 0.91474 0.23847 0.14743 -0.02790 1.17433 0.81434 0.75303 0.65010 0.73004 0.97529 0.94725 0.06525 0.21437 0.17982 0.50193 0.25069 0.50668 0.23517 0.50683 0.24255 0.50716 0.21745 0.51313 0.22908 0.52053 0.24947 0.52047 0.24853 0.51356 0.21627 0.51461 0.26415 0.50950 0.23906 0.51939 0.25150 0.51982 0.25310 0.51976 0.25261 0.51949 0.25098 0.51964 0.24901 0.51974 0.24913 0.51825 0.26787 0.52171 0.27521 0.51516 0.24320</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2800 0.5208 0.9514</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5248</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.5692 -131.9467 -132.4270</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9124 2.5490 -2.8684</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.0784 -6.2990 -6.7794 -2.9124 2.5490 -2.8684</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-62.9143 -30.9216 -9.6665 17.0035 71.2925 -10.9890 50.1657 -10.1437 -11.9478 14.4581</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6169.6317 -2732.0093 -1011.5014 279.4433 96.3138 197.3763 6.2310 199.4487 4.5756 -1681.7134 -1360.4894 -628.3101 -36.9367 100.9693 124.1610</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="-3.487859"
                                 y3="-0.984186"
                                 z3="-1.001886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.333978"
                                 y3="1.048712"
                                 z3="0.160878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.157088"
                                 y3="0.633721"
                                 z3="-1.816299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.528914"
                                 y3="2.023063"
                                 z3="1.616926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.798741"
                                 y3="-0.034639"
                                 z3="0.383089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1545"
                                 y3="0.671005"
                                 z3="0.192349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.898609"
                                 y3="-1.565058"
                                 z3="0.237596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.238948"
                                 y3="0.560133"
                                 z3="-0.572453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.470476"
                                 y3="1.60853"
                                 z3="-0.610422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.731509"
                                 y3="0.78709"
                                 z3="-0.353394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.953497"
                                 y3="0.438199"
                                 z3="-0.954558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.246183"
                                 y3="-2.321979"
                                 z3="1.385701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.611404"
                                 y3="1.58015"
                                 z3="1.178066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.699263"
                                 y3="-2.239353"
                                 z3="-0.99298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.129846"
                                 y3="0.694951"
                                 z3="1.131545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.189431"
                                 y3="1.10276"
                                 z3="-1.108329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.397604"
                                 y3="-3.723356"
                                 z3="1.308593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.850567"
                                 y3="2.24385"
                                 z3="1.026345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.84787"
                                 y3="-3.643047"
                                 z3="-1.069091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.643871"
                                 y3="2.006209"
                                 z3="-0.1187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.198757"
                                 y3="-4.390526"
                                 z3="0.077442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.934323"
                                 y3="2.349728"
                                 z3="1.350268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.442431"
                                 y3="0.187351"
                                 z3="1.403453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.207908"
                                 y3="1.635491"
                                 z3="-1.681639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.631887"
                                 y3="2.628633"
                                 z3="-0.218045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.556503"
                                 y3="1.191643"
                                 z3="-0.964475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.609331"
                                 y3="-0.260148"
                                 z3="-1.723839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.405922"
                                 y3="-1.809452"
                                 z3="2.342526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.99556"
                                 y3="1.770988"
                                 z3="2.066009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.41825"
                                 y3="-1.672173"
                                 z3="-1.886566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.94473"
                                 y3="-0.044286"
                                 z3="1.265631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.257391"
                                 y3="0.398165"
                                 z3="1.734618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.799548"
                                 y3="0.915534"
                                 z3="-1.999186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.666755"
                                 y3="-4.292657"
                                 z3="2.205511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.193644"
                                 y3="2.942242"
                                 z3="1.798025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.685618"
                                 y3="-4.152075"
                                 z3="-2.025965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.605099"
                                 y3="2.518496"
                                 z3="-0.239032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.312121"
                                 y3="-5.478641"
                                 z3="0.014937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.610458"
                                 y3="1.59061"
                                 z3="1.794457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.153231"
                                 y3="2.435803"
                                 z3="0.265714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.111127"
                                 y3="3.32462"
                                 z3="1.83058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.6437999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19ClO3/c1-21-12-16(19)13-22-18(20)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,18,17,19,11,13,12,14,15,9,6,7,10,5,8,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,20.1/rA:41ClOO1OCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s5;s2;s1s9;s6;s7;s6;s7;s4s10;s11;s12;s13;s14;s16s18;s17s19;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.181807 0.000000 3.791429 2.338058 0.000000 4.121350 3.643769 5.729762 0.000000 4.603774 2.402398 2.489502 5.842978 0.000000 6.000173 3.509007 3.062597 6.966025 1.540259 0.000000 4.595088 3.438332 3.188670 6.650953 1.540560 2.565012 0.000000 3.622811 1.405551 1.248708 5.033622 1.530886 2.515116 2.542962 0.000000 2.812559 1.483215 2.784988 3.061059 3.791418 4.786836 4.705479 2.465825 0.000000 1.901927 2.465983 3.865242 2.458789 4.662704 5.912395 5.226841 3.506776 1.526771 0.000000 6.596703 4.472065 3.233662 8.069126 2.579893 1.417036 3.107545 3.217543 5.559460 6.721044 0.000000 5.468218 4.418028 4.578006 7.230808 2.537195 3.347697 1.418408 3.787684 5.766018 6.121125 4.001290 0.000000 6.966277 4.108910 4.186466 7.167490 2.554462 1.416666 3.702767 3.497036 5.387486 6.573192 2.443187 4.139269 0.000000 4.371214 4.034455 3.108979 7.232817 2.600813 3.463077 1.417297 2.982316 4.999980 5.403718 3.500334 2.442145 4.791485 0.000000 2.789835 2.980641 4.947357 1.469263 5.038200 6.354185 5.584993 4.249808 2.573438 1.540197 7.388606 6.169938 6.799279 6.036890 0.000000 7.956598 5.667614 4.428707 9.180605 3.874891 2.453390 4.445028 4.493568 6.697617 7.963093 1.411672 5.158656 2.818807 4.833663 8.625179 0.000000 6.058805 5.617066 5.582665 8.260752 3.849913 4.596662 2.460545 4.956301 6.861026 7.029518 4.986101 1.411642 5.442198 2.826161 7.078523 6.076776 0.000000 8.269609 5.390445 5.170535 8.403167 3.862503 2.458868 4.883028 4.702679 6.560352 7.843067 2.826497 5.268657 1.413875 5.840163 8.130015 2.444126 6.457882 0.000000 5.086512 5.318448 4.456345 8.260103 3.889968 4.680764 2.455208 4.369731 6.229034 6.411634 4.593839 2.816004 5.953281 1.413589 6.959791 5.804330 2.441729 6.932719 0.000000 8.709048 6.060498 5.273971 9.335558 4.381994 2.841916 5.187280 5.112626 7.142400 8.466895 2.452483 5.704447 2.448275 5.860810 8.958829 1.414956 6.738199 1.413128 6.872187 0.000000 5.893426 6.000584 5.537836 8.735579 4.384881 5.152256 2.845875 5.195997 7.065770 7.162461 5.240298 2.447995 6.233451 2.454147 7.440915 6.366033 1.414351 7.207458 1.412934 7.268115 0.000000 4.757394 4.926507 6.807957 1.467308 7.207967 8.341939 7.953147 6.271906 4.048693 3.193226 9.378674 8.566549 8.582037 8.399699 2.458102 10.492379 9.520570 9.790822 9.368287 10.685226 9.896057 0.000000 4.754507 2.332716 3.305371 5.303741 1.103350 2.152179 2.153662 2.123075 3.815818 4.568147 3.453780 2.634970 2.587495 3.420197 4.608395 4.602938 4.026784 3.998348 4.577096 4.824655 4.825691 6.733624 0.000000 2.993835 2.122012 2.286382 4.051890 4.011531 4.844861 4.855660 2.502697 1.103257 2.192117 5.348109 6.082836 5.604173 4.892884 3.534468 6.445032 7.117476 6.663963 6.129924 7.037548 7.142312 4.856827 4.317314 0.000000 3.794675 2.079496 3.557910 2.707867 4.384471 5.187508 5.500823 3.182837 1.104818 2.149131 6.044582 6.489991 5.526350 5.949317 2.793635 7.046366 7.675624 6.612018 7.222670 7.303009 8.001858 3.666535 4.247416 1.818845 0.000000 2.424383 3.416360 4.515721 2.712130 5.656707 6.829852 6.229176 4.381069 2.156538 1.103494 7.547707 7.179138 7.491349 6.276594 2.195914 8.747569 8.048320 8.703409 7.252064 9.275006 8.085123 2.932164 5.621835 2.495441 2.515202 0.000000 6.182327 4.562341 2.908715 8.205382 2.787155 2.178461 2.911458 3.179818 5.525947 6.571231 1.094501 3.972224 3.436241 2.846009 7.381188 2.175566 4.760015 3.920993 3.869812 3.442702 4.721690 9.447519 3.830884 5.176970 6.171129 7.350749 0.000000 5.984585 4.520591 5.070298 7.101898 2.712568 3.366941 2.178950 4.100931 5.952224 6.356352 4.279917 1.097139 3.781343 3.436536 6.195421 5.304461 2.175342 4.913031 3.913135 5.576846 3.440271 8.494855 2.407778 6.412590 6.523575 7.449385 4.514849 0.000000 6.860819 3.903464 4.582530 6.544766 2.743152 2.178492 3.959242 3.663424 5.209141 6.294511 3.437702 4.216249 1.097327 5.207747 6.289012 3.916123 5.578445 2.178428 6.360646 3.441196 6.523308 7.983124 2.314972 5.633149 5.231226 7.242168 4.343406 3.639187 0.000000 4.063702 3.829562 2.377625 7.099554 2.824469 3.581471 2.180432 2.672451 4.553713 5.061531 3.427796 3.437361 4.977901 1.095061 5.949576 4.746336 3.921164 5.966664 2.176507 5.874667 3.443248 8.185840 3.779238 4.228398 5.530301 5.813766 2.611729 4.345061 5.474131 0.000000 2.854386 3.930986 5.734065 2.137813 5.810889 7.215445 6.124885 5.088050 3.517571 2.187312 8.218517 6.597704 7.729270 6.463304 1.108371 9.507066 7.332299 9.091208 7.208067 9.902634 7.618663 2.591865 5.393899 4.358698 3.833410 2.579072 8.126953 6.678795 7.218272 6.430235 0.000000 3.074486 2.568927 4.719786 2.066619 4.297227 5.633969 4.834011 3.802605 2.753803 2.176199 6.768191 5.272865 6.012453 5.481916 1.101343 8.002122 6.231968 7.377755 6.406665 8.273483 6.747966 3.335009 3.720591 3.781958 3.029708 3.098774 6.841983 5.195154 5.439481 5.559642 1.806329 0.000000 8.560646 6.504134 4.968008 10.065937 4.752317 3.443676 5.135548 5.248650 7.433853 8.689308 2.174167 5.879231 3.914668 5.270494 9.464894 1.095866 6.635806 3.437852 6.104219 2.179458 6.740353 11.335420 5.576081 7.051498 7.831565 9.417142 2.501019 6.147577 5.011982 5.089664 10.321397 8.895124 0.000000 6.914002 6.458726 6.615933 8.866852 4.712260 5.378536 3.450005 5.907483 7.737582 7.841752 5.832901 2.175441 6.036378 3.922045 7.722061 6.815860 1.095905 6.991808 3.437381 7.344445 2.181119 10.130603 4.713039 8.078731 8.500365 8.880051 5.708710 2.500622 6.074155 5.017050 7.914782 6.817094 7.390475 0.000000 9.069831 6.067974 6.109130 8.772724 4.731726 3.448887 5.797236 5.562507 7.210402 8.490072 3.922360 6.047277 2.177872 6.844658 8.647253 3.439565 7.244832 1.095876 7.923420 2.180068 8.105507 10.155160 4.670836 7.402400 7.123957 9.341364 5.016859 5.535926 2.505040 7.008754 9.628742 7.873644 4.346663 7.674306 0.000000 5.338742 5.992431 4.863945 8.865344 4.771752 5.508233 3.444087 5.017213 6.719320 6.834022 5.230852 3.911899 6.843454 2.173879 7.526767 6.382167 3.436569 7.761530 1.095921 7.565044 2.178185 9.874007 5.536305 6.479736 7.762243 7.560550 4.351902 5.009035 7.317299 2.498166 7.707746 7.098872 6.527312 4.346008 8.789681 0.000000 9.774078 7.104293 6.264419 10.314467 5.477828 3.937759 6.249290 6.172458 8.135163 9.496477 3.445374 6.713427 3.442509 6.875521 9.998647 2.182682 7.684977 2.180594 7.828463 1.095845 8.200646 11.649575 5.897892 7.993991 8.237749 10.273508 4.347429 6.559623 4.347499 6.868732 10.960417 9.323884 2.513273 8.238819 2.514233 8.478853 0.000000 6.653861 7.044819 6.547746 9.641558 5.480535 6.209607 3.941663 6.262399 8.057737 8.051911 6.216352 3.442073 7.271007 3.447387 8.305123 7.270178 2.182173 8.191674 2.181754 8.193985 1.095789 10.750695 5.898119 8.116641 9.018724 8.938272 5.651439 4.346196 7.565125 4.347864 8.381208 7.640328 7.556740 2.516136 9.077106 2.513477 9.080108 0.000000 4.919322 5.550088 7.456486 2.133392 7.715544 8.957506 8.292656 6.874611 4.787819 3.680660 10.017703 8.786480 9.242445 8.710364 2.719392 11.193827 9.623064 10.509508 9.550798 11.423345 9.985287 1.109379 7.201754 5.609608 4.577847 3.462601 10.040329 8.724859 8.612190 8.578952 2.393155 3.559292 12.043077 10.163368 10.888321 10.040258 12.418368 10.766071 0.000000 4.517448 5.015996 6.598182 2.152797 7.378806 8.493427 8.107782 6.260942 3.874878 2.994376 9.402765 8.868042 8.853438 8.390356 2.806121 10.518348 9.799896 10.034509 9.367472 10.812480 10.034238 1.109770 7.060647 4.471941 3.559644 2.368720 9.381309 8.914939 8.371728 8.043143 2.934476 3.833475 11.287354 10.497008 10.471976 9.768407 11.769449 10.882684 1.805675 0.000000 5.785344 5.548767 7.482730 2.059878 7.818320 8.834369 8.693845 6.920942 4.707207 4.107479 9.912408 9.285042 8.919165 9.236433 3.365900 10.939623 10.311522 10.052373 10.265677 11.009445 10.771786 1.101078 7.278325 5.515792 4.097118 3.844317 10.076251 9.117391 8.257576 9.023186 3.609595 4.088662 11.811589 10.893068 10.311914 10.815251 11.924893 11.657555 1.804834 1.800160 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3291191 0.1545876 0.1224616</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= 254 254 254 255 255 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15225 NPrTT= 76763 LenC2= 12978 LenP2D= 40116.</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= 266 RedAO= T EigKep= 9.22D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 255 255 256 257 258 MxSgAt= 41 MxSgA2= 41.</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">-1381.37132156495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.39741638671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026094821765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.59400289556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196586508844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1380.92822397364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.665778921914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.66168644864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.733462475000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.71905965301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057373204370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72043520879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001375555774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72051524408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080035298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72053090819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015664108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72104961337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000518705176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72104986095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72105040690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000545949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72105095444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000547539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72105101466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72105102165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72105102178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72105102183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.72105102178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1381.72105102</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.377022049447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.087109936642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.406257861920e+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=640284356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   939524096 MDV=   308756689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756689 LenY=   308685492</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=  35511 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">-8.97013920e-01 2.04881258e-01 3.74296033e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 8 8 8 6 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">0.001270068 -0.040782770 -0.015522389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003809 0.004737995 0.020290582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007917919 -0.001632156 -0.066899205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004212159 0.012117650 0.010418561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005082344 0.005098035 0.012747017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004445755 0.001698786 0.003348935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003396654 0.003764167 0.002309126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006398845 0.005263833 0.057285467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003325518 0.015846343 -0.000755007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016446065 0.021802792 0.004470848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003590340 -0.003867190 -0.008895057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192429 0.001035766 0.002954020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000651944 0.000331995 0.003452551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176454 0.003035058 -0.009712677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009923173 0.002329272 0.010346936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002907933 0.000055323 -0.008878463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002152716 -0.005252990 0.008889666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006281384 0.002958900 0.008177768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000583852 -0.004329434 -0.008282865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009676579 0.003879085 -0.001853882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312671 -0.010484598 -0.000447078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001417321 0.011033976 0.006520113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004071324 -0.003823259 -0.015868784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002394377 -0.000938953 0.000999081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006059396 -0.002730585 -0.005904262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005448431 -0.001093982 0.005256972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084573 0.000320000 -0.000464565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000075142 0.003636775 0.004653824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003065411 -0.000148198 0.004910306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000651172 -0.000012873 -0.000080934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001057479 -0.004452402 -0.002756894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001147534 -0.006760884 -0.007893366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001730217 0.000238957 -0.004250075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649201 -0.002730375 0.004174679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002927356 0.001706087 0.003659671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000530139 -0.002313358 -0.003904533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866550 0.002007207 -0.000780641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079191 -0.005403439 0.000016559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007366036 -0.006987767 0.001085445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006280615 0.000021474 -0.010065447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008466207 0.000825738 -0.002752005</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066899205</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010727817</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">-1381.74509699920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74526224481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165245601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74525985213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002392674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74520424803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055604101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74520290675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001341283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74520500747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002100718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74520522951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74520526269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74520526409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74520526422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74520526419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1381.74520526</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">1.375813672684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.962617789449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.344737104746e+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=640284356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234092 IEndB=      234092 NGot=   939524096 MDV=   308756689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756689 LenY=   308685492</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=  35511 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="266">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">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 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 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="266">-100.690927 -18.812340 -18.779648 -18.766144 -10.034075 -9.975741 -9.966766 -9.958726 -9.949575 -9.930975 -9.919939 -9.918728 -9.905317 -9.904968 -9.904777 -9.904159 -9.903991 -9.903444 -9.903293 -9.902964 -9.900253 -9.899099 -9.169543 -6.995212 -6.981768 -6.981546 -1.012513 -0.946264 -0.937969 -0.788513 -0.783323 -0.770926 -0.729454 -0.698276 -0.673551 -0.671613 -0.669880 -0.666168 -0.633363 -0.606462 -0.562667 -0.550341 -0.540882 -0.537544 -0.522257 -0.499105 -0.468167 -0.466245 -0.451879 -0.448314 -0.442978 -0.433105 -0.418740 -0.411393 -0.407609 -0.398982 -0.396206 -0.393648 -0.385522 -0.381861 -0.372476 -0.369371 -0.368534 -0.357510 -0.349449 -0.341258 -0.334929 -0.323617 -0.316478 -0.311541 -0.303020 -0.298815 -0.297328 -0.291806 -0.281790 -0.265308 -0.257946 -0.255903 -0.239397 -0.225156 -0.223826 -0.221701 -0.219333 -0.212616 -0.057821 -0.043660 -0.039882 -0.035164 -0.032823 -0.022555 0.033939 0.058056 0.081128 0.088923 0.093841 0.096540 0.098627 0.100928 0.104771 0.115659 0.121588 0.125348 0.131629 0.133582 0.138061 0.140446 0.147411 0.150967 0.156220 0.157403 0.162349 0.166062 0.172645 0.181692 0.183672 0.187977 0.196865 0.202259 0.213781 0.218412 0.221167 0.227718 0.236093 0.243375 0.247120 0.252792 0.262911 0.266602 0.274014 0.277016 0.282860 0.288810 0.289676 0.295735 0.303290 0.310393 0.317813 0.322971 0.327701 0.334018 0.340538 0.341886 0.349670 0.352855 0.358079 0.363123 0.364022 0.372543 0.375011 0.384489 0.389101 0.391198 0.394426 0.399457 0.402525 0.410675 0.418198 0.420287 0.426007 0.428921 0.438386 0.442187 0.451064 0.456129 0.468702 0.476897 0.482095 0.486981 0.496012 0.509326 0.522013 0.530083 0.547194 0.560121 0.582712 0.584905 0.617823 0.620147 0.623020 0.628232 0.638169 0.645676 0.664794 0.674155 0.681279 0.690416 0.700869 0.704327 0.723253 0.729921 0.740458 0.754435 0.768605 0.801781 0.810339 0.842325 0.847105 0.849751 0.874168 0.883583 0.891545 0.909822 0.919734 0.921358 0.931241 0.941596 0.944313 0.960025 0.975942 0.986223 0.993017 1.013832 1.029835 1.036495 1.039549 1.054164 1.073877 1.089371 1.091004 1.100550 1.119958 1.127060 1.147329 1.156394 1.172361 1.175449 1.200442 1.216951 1.263051 1.293326 1.299221 1.336660 1.373565 1.383234 1.463373 1.511173 1.520593 1.643886 1.694676 1.774185 5.909870 5.932660 5.938093 8.712110 22.273582 22.377372 22.428550 22.467256 22.496404 22.550874 22.560413 22.561252 22.566046 22.572492 22.608616 22.645238 22.660917 22.690986 22.692948 22.713524 22.776256 22.792868 41.488084 41.505548 41.555380 217.591225</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.375813672684D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6661.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 20:29:38 2018</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl O O O C 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="41">0.008400 -0.242044 -0.193694 -0.255550 -0.540587 0.519135 0.518633 0.226824 -0.323677 -0.389252 -0.356184 -0.427603 -0.441168 -0.380878 -0.294893 -0.247560 -0.232566 -0.228115 -0.246733 -0.248498 -0.247758 -0.503815 0.247381 0.258148 0.250622 0.275383 0.257787 0.230004 0.230994 0.270163 0.221234 0.251437 0.229116 0.227078 0.227622 0.229526 0.231357 0.231131 0.213880 0.203082 0.241636</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="266">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">0.74384 1.22402 0.97429 1.01171 1.08344 0.93128 1.80240 1.78453 1.80028 0.22762 0.22925 0.22794 0.91553 0.68608 0.88693 0.96733 0.61626 0.93865 1.13242 0.85926 0.95177 0.90101 1.02053 1.20428 1.18748 0.21802 0.40491 0.38620 1.13253 0.85915 0.97530 0.85929 1.24742 1.07765 1.05490 0.43372 0.39155 0.20354 1.13242 0.85938 0.94840 0.90224 1.03528 1.07379 1.29275 0.25173 0.30073 0.47297 1.17422 0.81387 0.71481 0.77207 0.87051 0.87658 0.91944 0.08816 0.07724 0.20884 1.17441 0.81392 0.75415 0.39917 0.85296 0.82963 0.89168 -0.08707 0.04564 -0.16653 1.17441 0.81392 0.75413 0.40942 0.78387 0.87110 0.91874 0.18358 -0.14940 -0.23225 1.17469 0.81380 0.80613 0.28195 0.81173 0.74034 0.86564 0.05572 0.14108 0.03991 1.17438 0.81414 0.74503 0.61710 0.75825 0.90673 0.93125 0.01548 0.13725 0.16103 1.17456 0.81392 0.73699 0.71656 0.92138 0.71588 0.89488 0.16214 0.11242 0.12606 1.17438 0.81399 0.75365 0.55705 0.88175 0.84036 0.89066 0.05948 0.20620 0.16919 1.17439 0.81404 0.75210 0.55308 0.77300 0.92023 0.91922 0.23632 0.08484 0.18672 1.17440 0.81405 0.75226 0.55123 0.89269 0.82800 0.89118 0.14546 0.17797 0.21045 1.17437 0.81401 0.75162 0.56611 0.76811 0.92390 0.92599 0.23724 0.03659 0.18839 1.17444 0.81416 0.74748 0.60219 0.96218 0.75508 0.86450 0.19156 0.08086 0.08395 1.17442 0.81413 0.75570 0.52393 0.88789 0.82231 0.89362 0.09028 0.12366 0.14215 1.17442 0.81414 0.75537 0.52526 0.76429 0.91709 0.92251 0.24052 0.03053 0.08398 1.17442 0.81415 0.75513 0.52322 0.88089 0.83376 0.88990 0.04769 0.20310 0.10335 1.17442 0.81412 0.75473 0.53087 0.76093 0.91805 0.92466 0.23452 0.02240 0.10366 1.17442 0.81417 0.75545 0.53626 0.89864 0.82783 0.87511 0.16082 0.16648 0.03420 1.17442 0.81416 0.75517 0.53693 0.76442 0.93570 0.90262 0.23291 0.14369 -0.01725 1.17437 0.81437 0.74929 0.66342 0.72354 0.95444 0.95053 0.06874 0.20992 0.19484 0.51160 0.24394 0.50426 0.22554 0.50746 0.24614 0.51109 0.21616 0.51500 0.23392 0.51636 0.25523 0.51626 0.25340 0.51234 0.21394 0.51177 0.27171 0.51134 0.22693 0.51596 0.25890 0.51616 0.25935 0.51621 0.25848 0.51615 0.25792 0.51594 0.25622 0.51598 0.25621 0.51211 0.27536 0.51442 0.28349 0.51334 0.24297</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl O O O C 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="41">-0.051371 -0.265870 -0.235052 -0.269679 -0.515736 0.492025 0.472494 0.269012 -0.260627 -0.374779 -0.346712 -0.413933 -0.437688 -0.386343 -0.276401 -0.228075 -0.228105 -0.225612 -0.238342 -0.243382 -0.242765 -0.503476 0.244462 0.270203 0.246397 0.272748 0.251084 0.228410 0.230336 0.273717 0.216515 0.261725 0.225137 0.224484 0.225309 0.225929 0.227837 0.227814 0.212533 0.202089 0.243690</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">-8.84528654e-01 4.39742969e-01 5.27139490e-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">-2.2482 1.1177 1.3399</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8459</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.8845 -128.2080 -134.9099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2899 -0.2568 -0.3026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7829 -3.5405 -10.2424 -8.2899 -0.2568 -0.3026</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.9372 -5.8660 -2.6189 29.7755 106.3799 -0.8977 46.1948 -6.1839 -3.1882 15.4512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6470.5703 -3132.7730 -1052.0677 178.7709 -84.8541 236.3911 -100.6588 179.1326 -125.7377 -1701.4772 -1417.3968 -696.2680 -48.0170 113.7190 120.7554</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">-1381.7452053</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.785E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.218E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.2472642,-2.6322841,-7.6149801,-6.1633654,-0.1909142,-0.2249869</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H19Cl1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8845287 0.439743 0.5271395</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="-3.4878591"
                        y3="-0.98418625"
                        z3="-1.00188621">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001487 -0.000064726 -0.000025963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000077792 -0.000028144 0.000005974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002875 -0.000003417 -0.000011945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016025 0.000047389 -0.000010504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027815 -0.000055142 -0.000015894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024645 0.000024081 0.000015416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019956 0.000008395 0.000000521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000033561 0.000045434 0.000024865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000058493 -0.000004222 -0.000066386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006652 0.000111782 0.000070832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017684 0.000006631 -0.000018258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005222 -0.000001842 0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007111 -0.000008263 -0.000007513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015096 -0.000004110 0.000017587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000022482 -0.000067257 -0.000033755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010018 -0.000005754 0.000006168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005907 0.000006669 0.000001977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006333 -0.000005618 -0.000003395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008334 -0.000006273 0.000005502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004968 -0.000000511 0.000002255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000019 0.000001841 0.000000326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002558 -0.000003990 0.000012168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009808 0.000012440 0.000001414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009827 0.000003776 0.000018616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005829 0.000002448 0.000013318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004253 -0.000020095 -0.000014229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011735 -0.000006696 0.000006724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002024 -0.000001080 -0.000001374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005066 0.000001366 -0.000000385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000014121 -0.000007171 0.000004503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004584 0.000013462 0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002321 0.000000111 0.000001739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000014 0.000000517 0.000000119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004231 0.000003369 0.000001561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002641 0.000001385 -0.000002488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004049 -0.000004226 0.000006374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002363 -0.000002332 -0.000003577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004370 0.000001168 0.000002400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000499 0.000004627 -0.000004743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000432 0.000002240 -0.000002020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001684 0.000001740 -0.000001971</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.33397799"
                        y3="1.04871181"
                        z3="0.16087754"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.15708777"
                        y3="0.6337213"
                        z3="-1.81629941"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.52891357"
                        y3="2.02306344"
                        z3="1.61692615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.79874099"
                        y3="-0.03463882"
                        z3="0.38308866"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.15450019"
                        y3="0.6710045"
                        z3="0.19234917"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.89860917"
                        y3="-1.5650581"
                        z3="0.23759631"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.23894824"
                        y3="0.56013311"
                        z3="-0.57245269"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.47047628"
                        y3="1.60853002"
                        z3="-0.61042217"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73150867"
                        y3="0.7870901"
                        z3="-0.35339387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.95349746"
                        y3="0.43819906"
                        z3="-0.95455809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.24618251"
                        y3="-2.32197866"
                        z3="1.38570116"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.61140408"
                        y3="1.58014952"
                        z3="1.17806614"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.69926298"
                        y3="-2.23935339"
                        z3="-0.99297978"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.12984585"
                        y3="0.69495091"
                        z3="1.13154489"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.18943082"
                        y3="1.10276017"
                        z3="-1.1083294"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.39760437"
                        y3="-3.72335641"
                        z3="1.3085932"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.85056669"
                        y3="2.24384994"
                        z3="1.02634503"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.84787032"
                        y3="-3.64304704"
                        z3="-1.06909128"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.64387061"
                        y3="2.00620883"
                        z3="-0.11869974"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.19875666"
                        y3="-4.39052597"
                        z3="0.07744171"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.934323"
                        y3="2.34972803"
                        z3="1.35026844"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.44243063"
                        y3="0.18735102"
                        z3="1.40345328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.20790831"
                        y3="1.63549132"
                        z3="-1.68163949"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.63188737"
                        y3="2.62863286"
                        z3="-0.21804527"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.55650321"
                        y3="1.19164312"
                        z3="-0.96447472"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.60933061"
                        y3="-0.26014803"
                        z3="-1.72383924"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.40592236"
                        y3="-1.80945232"
                        z3="2.34252566"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.99555959"
                        y3="1.77098778"
                        z3="2.06600874"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.41825036"
                        y3="-1.6721732"
                        z3="-1.88656604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.94473004"
                        y3="-0.04428619"
                        z3="1.26563068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.25739121"
                        y3="0.39816527"
                        z3="1.73461774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.79954845"
                        y3="0.91553362"
                        z3="-1.99918607"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.66675542"
                        y3="-4.29265684"
                        z3="2.205511"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.19364371"
                        y3="2.9422424"
                        z3="1.79802485"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.68561782"
                        y3="-4.1520751"
                        z3="-2.02596505"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.60509855"
                        y3="2.51849611"
                        z3="-0.23903174"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.3121214"
                        y3="-5.47864147"
                        z3="0.01493662"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.61045791"
                        y3="1.59061022"
                        z3="1.79445669"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.15323115"
                        y3="2.43580253"
                        z3="0.26571359"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.11112709"
                        y3="3.3246198"
                        z3="1.83058003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.6437999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19ClO3/c1-21-12-16(19)13-22-18(20)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,18,17,19,11,13,12,14,15,9,6,7,10,5,8,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,20.1/rA:41ClOO1OCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s5;s2;s1s9;s6;s7;s6;s7;s4s10;s11;s12;s13;s14;s16s18;s17s19;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/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">000237676</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H19ClO3)]</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="-3.48786"
                        y3="-0.98419"
                        z3="-1.00189"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.33398"
                        y3="1.04871"
                        z3="0.16088"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.15709"
                        y3="0.63372"
                        z3="-1.8163"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.52891"
                        y3="2.02306"
                        z3="1.61693"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.79874"
                        y3="-0.03464"
                        z3="0.38309"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1545"
                        y3="0.67101"
                        z3="0.19235"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.89861"
                        y3="-1.56506"
                        z3="0.2376"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.23895"
                        y3="0.56013"
                        z3="-0.57245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.47048"
                        y3="1.60853"
                        z3="-0.61042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73151"
                        y3="0.78709"
                        z3="-0.35339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9535"
                        y3="0.4382"
                        z3="-0.95456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.24618"
                        y3="-2.32198"
                        z3="1.3857"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6114"
                        y3="1.58015"
                        z3="1.17807"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.69926"
                        y3="-2.23935"
                        z3="-0.99298"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.12985"
                        y3="0.69495"
                        z3="1.13155"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.18943"
                        y3="1.10276"
                        z3="-1.10833"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.3976"
                        y3="-3.72336"
                        z3="1.30859"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.85057"
                        y3="2.24385"
                        z3="1.02635"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.84787"
                        y3="-3.64305"
                        z3="-1.06909"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.64387"
                        y3="2.00621"
                        z3="-0.1187"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.19876"
                        y3="-4.39053"
                        z3="0.07744"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.93432"
                        y3="2.34973"
                        z3="1.35027"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.44243"
                        y3="0.18735"
                        z3="1.40345"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.20791"
                        y3="1.63549"
                        z3="-1.68164"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.63189"
                        y3="2.62863"
                        z3="-0.21805"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.5565"
                        y3="1.19164"
                        z3="-0.96448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.60933"
                        y3="-0.26015"
                        z3="-1.72384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.40592"
                        y3="-1.80945"
                        z3="2.34253"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.99556"
                        y3="1.77099"
                        z3="2.06601"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.41825"
                        y3="-1.67217"
                        z3="-1.88657"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.94473"
                        y3="-0.04429"
                        z3="1.26563"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.25739"
                        y3="0.39817"
                        z3="1.73462"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.79955"
                        y3="0.91553"
                        z3="-1.99919"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.66676"
                        y3="-4.29266"
                        z3="2.20551"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.19364"
                        y3="2.94224"
                        z3="1.79803"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.68562"
                        y3="-4.15207"
                        z3="-2.02596"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6051"
                        y3="2.5185"
                        z3="-0.23903"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.31212"
                        y3="-5.47864"
                        z3="0.01494"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.61046"
                        y3="1.59061"
                        z3="1.79446"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.15323"
                        y3="2.4358"
                        z3="0.26571"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.11113"
                        y3="3.32462"
                        z3="1.83058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C18H19ClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.6437999999998</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/C18H19ClO3/c1-21-12-16(19)13-22-18(20)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,18,17,19,11,13,12,14,15,9,6,7,10,5,8,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,20.1/rA:41ClOO1OCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s5;s2;s1s9;s6;s7;s6;s7;s4s10;s11;s12;s13;s14;s16s18;s17s19;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/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-1266.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=000237676-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">000237676</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 16 16 16 12 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="41">34.9688527 15.9949146 15.9949146 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 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="41">3 0 0 0 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="41">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 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">0.000388 0.000084 0.068470 0.026981</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">-4.125343e-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">1860.3218481083</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-3.487859"
                                 y3="-0.984186"
                                 z3="-1.001886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.333978"
                                 y3="1.048712"
                                 z3="0.160878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.157088"
                                 y3="0.633721"
                                 z3="-1.816299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.528914"
                                 y3="2.023063"
                                 z3="1.616926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.798741"
                                 y3="-0.034639"
                                 z3="0.383089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1545"
                                 y3="0.671005"
                                 z3="0.192349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.898609"
                                 y3="-1.565058"
                                 z3="0.237596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.238948"
                                 y3="0.560133"
                                 z3="-0.572453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.470476"
                                 y3="1.60853"
                                 z3="-0.610422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.731509"
                                 y3="0.78709"
                                 z3="-0.353394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.953497"
                                 y3="0.438199"
                                 z3="-0.954558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.246183"
                                 y3="-2.321979"
                                 z3="1.385701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.611404"
                                 y3="1.58015"
                                 z3="1.178066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.699263"
                                 y3="-2.239353"
                                 z3="-0.99298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.129846"
                                 y3="0.694951"
                                 z3="1.131545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.189431"
                                 y3="1.10276"
                                 z3="-1.108329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.397604"
                                 y3="-3.723356"
                                 z3="1.308593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.850567"
                                 y3="2.24385"
                                 z3="1.026345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.84787"
                                 y3="-3.643047"
                                 z3="-1.069091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.643871"
                                 y3="2.006209"
                                 z3="-0.1187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.198757"
                                 y3="-4.390526"
                                 z3="0.077442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.934323"
                                 y3="2.349728"
                                 z3="1.350268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.442431"
                                 y3="0.187351"
                                 z3="1.403453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.207908"
                                 y3="1.635491"
                                 z3="-1.681639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.631887"
                                 y3="2.628633"
                                 z3="-0.218045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.556503"
                                 y3="1.191643"
                                 z3="-0.964475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.609331"
                                 y3="-0.260148"
                                 z3="-1.723839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.405922"
                                 y3="-1.809452"
                                 z3="2.342526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.99556"
                                 y3="1.770988"
                                 z3="2.066009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.41825"
                                 y3="-1.672173"
                                 z3="-1.886566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.94473"
                                 y3="-0.044286"
                                 z3="1.265631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.257391"
                                 y3="0.398165"
                                 z3="1.734618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.799548"
                                 y3="0.915534"
                                 z3="-1.999186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.666755"
                                 y3="-4.292657"
                                 z3="2.205511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.193644"
                                 y3="2.942242"
                                 z3="1.798025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.685618"
                                 y3="-4.152075"
                                 z3="-2.025965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.605099"
                                 y3="2.518496"
                                 z3="-0.239032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.312121"
                                 y3="-5.478641"
                                 z3="0.014937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.610458"
                                 y3="1.59061"
                                 z3="1.794457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.153231"
                                 y3="2.435803"
                                 z3="0.265714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.111127"
                                 y3="3.32462"
                                 z3="1.83058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.6437999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19ClO3/c1-21-12-16(19)13-22-18(20)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,18,17,19,11,13,12,14,15,9,6,7,10,5,8,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,20.1/rA:41ClOO1OCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s5;s2;s1s9;s6;s7;s6;s7;s4s10;s11;s12;s13;s14;s16s18;s17s19;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.181807 0.000000 3.791428 2.338058 0.000000 4.121349 3.643769 5.729762 0.000000 4.603774 2.402398 2.489502 5.842979 0.000000 6.000172 3.509007 3.062596 6.966025 1.540259 0.000000 4.595088 3.438332 3.188669 6.650953 1.540560 2.565012 0.000000 3.622811 1.405551 1.248707 5.033622 1.530886 2.515116 2.542961 0.000000 2.812559 1.483215 2.784988 3.061059 3.791418 4.786836 4.705479 2.465825 0.000000 1.901927 2.465984 3.865242 2.458789 4.662704 5.912395 5.226841 3.506776 1.526772 0.000000 6.596703 4.472065 3.233661 8.069126 2.579893 1.417036 3.107545 3.217542 5.559459 6.721044 0.000000 5.468219 4.418029 4.578006 7.230809 2.537195 3.347698 1.418408 3.787684 5.766018 6.121126 4.001289 0.000000 6.966277 4.108909 4.186466 7.167490 2.554463 1.416666 3.702767 3.497036 5.387485 6.573192 2.443187 4.139269 0.000000 4.371214 4.034455 3.108978 7.232816 2.600812 3.463077 1.417297 2.982315 4.999980 5.403718 3.500333 2.442145 4.791485 0.000000 2.789834 2.980641 4.947357 1.469262 5.038200 6.354185 5.584993 4.249809 2.573438 1.540197 7.388606 6.169939 6.799279 6.036890 0.000000 7.956598 5.667615 4.428707 9.180605 3.874891 2.453389 4.445028 4.493567 6.697617 7.963094 1.411673 5.158656 2.818807 4.833663 8.625179 0.000000 6.058805 5.617065 5.582664 8.260752 3.849913 4.596662 2.460545 4.956300 6.861025 7.029518 4.986100 1.411641 5.442198 2.826161 7.078523 6.076776 0.000000 8.269609 5.390445 5.170536 8.403168 3.862503 2.458868 4.883028 4.702679 6.560352 7.843067 2.826497 5.268657 1.413875 5.840163 8.130015 2.444125 6.457882 0.000000 5.086512 5.318448 4.456344 8.260103 3.889968 4.680765 2.455207 4.369731 6.229034 6.411634 4.593838 2.816004 5.953281 1.413589 6.959790 5.804331 2.441729 6.932719 0.000000 8.709048 6.060499 5.273971 9.335559 4.381995 2.841916 5.187281 5.112626 7.142400 8.466896 2.452484 5.704447 2.448275 5.860810 8.958829 1.414956 6.738199 1.413129 6.872187 0.000000 5.893426 6.000585 5.537836 8.735580 4.384881 5.152256 2.845876 5.195997 7.065770 7.162461 5.240298 2.447995 6.233451 2.454148 7.440915 6.366033 1.414351 7.207459 1.412935 7.268115 0.000000 4.757394 4.926506 6.807956 1.467307 7.207967 8.341939 7.953147 6.271906 4.048693 3.193226 9.378673 8.566549 8.582037 8.399699 2.458102 10.492379 9.520569 9.790823 9.368287 10.685226 9.896057 0.000000 4.754507 2.332716 3.305370 5.303742 1.103349 2.152179 2.153662 2.123075 3.815818 4.568148 3.453780 2.634970 2.587495 3.420197 4.608395 4.602937 4.026783 3.998348 4.577096 4.824655 4.825691 6.733624 0.000000 2.993835 2.122011 2.286381 4.051890 4.011530 4.844860 4.855659 2.502697 1.103256 2.192117 5.348108 6.082836 5.604172 4.892884 3.534468 6.445032 7.117475 6.663963 6.129923 7.037548 7.142311 4.856826 4.317314 0.000000 3.794675 2.079495 3.557909 2.707867 4.384471 5.187507 5.500823 3.182837 1.104818 2.149132 6.044582 6.489991 5.526350 5.949317 2.793636 7.046366 7.675623 6.612017 7.222670 7.303009 8.001858 3.666535 4.247416 1.818845 0.000000 2.424383 3.416360 4.515721 2.712130 5.656707 6.829851 6.229175 4.381069 2.156538 1.103494 7.547707 7.179139 7.491349 6.276593 2.195914 8.747569 8.048319 8.703409 7.252063 9.275006 8.085123 2.932164 5.621835 2.495441 2.515203 0.000000 6.182327 4.562341 2.908715 8.205383 2.787156 2.178461 2.911458 3.179818 5.525947 6.571231 1.094501 3.972223 3.436241 2.846009 7.381188 2.175566 4.760014 3.920993 3.869812 3.442702 4.721690 9.447519 3.830883 5.176970 6.171129 7.350749 0.000000 5.984584 4.520591 5.070298 7.101897 2.712568 3.366942 2.178950 4.100931 5.952223 6.356352 4.279917 1.097139 3.781343 3.436536 6.195421 5.304461 2.175343 4.913032 3.913135 5.576846 3.440271 8.494854 2.407778 6.412589 6.523574 7.449385 4.514849 0.000000 6.860820 3.903464 4.582530 6.544767 2.743152 2.178492 3.959242 3.663424 5.209141 6.294512 3.437702 4.216250 1.097327 5.207748 6.289012 3.916123 5.578445 2.178428 6.360646 3.441197 6.523308 7.983124 2.314972 5.633149 5.231226 7.242168 4.343406 3.639187 0.000000 4.063702 3.829562 2.377625 7.099553 2.824469 3.581471 2.180432 2.672451 4.553712 5.061530 3.427796 3.437361 4.977901 1.095060 5.949575 4.746337 3.921164 5.966665 2.176507 5.874667 3.443249 8.185839 3.779238 4.228397 5.530301 5.813765 2.611729 4.345062 5.474131 0.000000 2.854386 3.930986 5.734065 2.137813 5.810889 7.215445 6.124885 5.088051 3.517571 2.187312 8.218517 6.597705 7.729270 6.463304 1.108371 9.507066 7.332299 9.091209 7.208066 9.902635 7.618663 2.591864 5.393900 4.358698 3.833410 2.579072 8.126953 6.678794 7.218272 6.430235 0.000000 3.074486 2.568927 4.719786 2.066619 4.297227 5.633968 4.834010 3.802605 2.753803 2.176200 6.768190 5.272865 6.012453 5.481916 1.101343 8.002122 6.231967 7.377755 6.406664 8.273484 6.747966 3.335009 3.720591 3.781957 3.029709 3.098774 6.841983 5.195153 5.439481 5.559641 1.806329 0.000000 8.560646 6.504134 4.968008 10.065937 4.752317 3.443675 5.135548 5.248649 7.433852 8.689307 2.174167 5.879231 3.914667 5.270493 9.464894 1.095866 6.635806 3.437852 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4.351902 5.009035 7.317300 2.498166 7.707746 7.098872 6.527312 4.346008 8.789680 0.000000 9.774079 7.104293 6.264419 10.314468 5.477829 3.937759 6.249291 6.172458 8.135163 9.496478 3.445375 6.713427 3.442509 6.875521 9.998648 2.182682 7.684977 2.180594 7.828463 1.095845 8.200646 11.649576 5.897892 7.993991 8.237749 10.273508 4.347429 6.559624 4.347500 6.868732 10.960418 9.323885 2.513273 8.238820 2.514233 8.478853 0.000000 6.653861 7.044819 6.547745 9.641557 5.480534 6.209607 3.941662 6.262398 8.057736 8.051910 6.216352 3.442072 7.271007 3.447387 8.305122 7.270177 2.182173 8.191674 2.181754 8.193985 1.095789 10.750694 5.898119 8.116640 9.018723 8.938271 5.651439 4.346196 7.565124 4.347864 8.381207 7.640327 7.556740 2.516135 9.077106 2.513477 9.080108 0.000000 4.919322 5.550088 7.456486 2.133391 7.715544 8.957506 8.292656 6.874612 4.787819 3.680660 10.017703 8.786481 9.242445 8.710364 2.719392 11.193827 9.623064 10.509508 9.550797 11.423345 9.985288 1.109379 7.201754 5.609608 4.577847 3.462602 10.040330 8.724858 8.612190 8.578952 2.393155 3.559293 12.043077 10.163368 10.888321 10.040258 12.418369 10.766070 0.000000 4.517449 5.015996 6.598182 2.152797 7.378806 8.493426 8.107782 6.260943 3.874878 2.994376 9.402765 8.868043 8.853437 8.390356 2.806121 10.518348 9.799895 10.034509 9.367472 10.812481 10.034238 1.109769 7.060648 4.471941 3.559645 2.368721 9.381309 8.914939 8.371728 8.043142 2.934476 3.833476 11.287354 10.497008 10.471976 9.768407 11.769449 10.882683 1.805675 0.000000 5.785344 5.548767 7.482730 2.059878 7.818320 8.834368 8.693845 6.920942 4.707207 4.107479 9.912408 9.285042 8.919165 9.236433 3.365900 10.939623 10.311522 10.052373 10.265677 11.009445 10.771786 1.101078 7.278325 5.515792 4.097118 3.844318 10.076251 9.117391 8.257577 9.023186 3.609595 4.088662 11.811589 10.893068 10.311914 10.815251 11.924893 11.657554 1.804834 1.800159 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H19ClO3</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="2.895728"
                                 y3="1.597715"
                                 z3="-1.035115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.200022"
                                 y3="-0.89469"
                                 z3="-0.01708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.141081"
                                 y3="-0.504278"
                                 z3="-1.892057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.593218"
                                 y3="-1.417717"
                                 z3="1.203458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.073374"
                                 y3="-0.240257"
                                 z3="0.401138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.293288"
                                 y3="-1.155896"
                                 z3="0.1871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.447594"
                                 y3="1.253969"
                                 z3="0.425097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.003252"
                                 y3="-0.540865"
                                 z3="-0.651519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.371555"
                                 y3="-1.161578"
                                 z3="-0.886683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.481836"
                                 y3="-0.156231"
                                 z3="-0.590735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.184171"
                                 y3="-0.958109"
                                 z3="-0.896966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.856874"
                                 y3="1.818355"
                                 z3="1.660346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.527624"
                                 y3="-2.225603"
                                 z3="1.085853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.43915"
                                 y3="2.071769"
                                 z3="-0.732426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.941112"
                                 y3="-0.141621"
                                 z3="0.879319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.291405"
                                 y3="-1.815645"
                                 z3="-1.074398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.255322"
                                 y3="3.170234"
                                 z3="1.74031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.638068"
                                 y3="-3.083081"
                                 z3="0.910672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.835182"
                                 y3="3.426323"
                                 z3="-0.65133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.524096"
                                 y3="-2.879723"
                                 z3="-0.171239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.246154"
                                 y3="3.981029"
                                 z3="0.581467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.01677"
                                 y3="-1.458076"
                                 z3="0.850099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.626668"
                                 y3="-0.49457"
                                 z3="1.377436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.057689"
                                 y3="-1.128993"
                                 z3="-1.943849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7309"
                                 y3="-2.16978"
                                 z3="-0.612779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.329052"
                                 y3="-0.343107"
                                 z3="-1.272644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.011535"
                                 y3="-0.13645"
                                 z3="-1.599109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.870157"
                                 y3="1.193143"
                                 z3="2.561816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.83874"
                                 y3="-2.389597"
                                 z3="1.924107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.11413"
                                 y3="1.655861"
                                 z3="-1.691874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.620297"
                                 y3="0.715185"
                                 z3="1.061195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.065653"
                                 y3="-0.067959"
                                 z3="1.543473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.974192"
                                 y3="-1.653867"
                                 z3="-1.916153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.568866"
                                 y3="3.590022"
                                 z3="2.702846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.80949"
                                 y3="-3.904826"
                                 z3="1.615153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.818819"
                                 y3="4.048569"
                                 z3="-1.55332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.386071"
                                 y3="-3.542117"
                                 z3="-0.309477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.551546"
                                 y3="5.031729"
                                 z3="0.640779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.573605"
                                 y3="-0.63753"
                                 z3="1.347453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.185761"
                                 y3="-1.395383"
                                 z3="-0.244935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.388299"
                                 y3="-2.427981"
                                 z3="1.215645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.6437999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19ClO3/c1-21-12-16(19)13-22-18(20)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,16,18,17,19,11,13,12,14,15,9,6,7,10,5,8,1,3,4,2/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,20.1/rA:41ClOO1OCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s5;s2;s1s9;s6;s7;s6;s7;s4s10;s11;s12;s13;s14;s16s18;s17s19;s4;s5;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3291192 0.1545876 0.1224616</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= 15225 NPrTT= 76763 LenC2= 12978 LenP2D= 40116.</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= 266 RedAO= T EigKep= 9.22D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 254 255 255 255 256 MxSgAt= 41 MxSgA2= 41.</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">-1381.41311331415</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.38125756455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031855749598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.58269840293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201440838377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.09911476126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.483583641669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.70690406936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.607789308104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74163065749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034726588129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74486090646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003230248965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74499233434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131427879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74499695782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004623481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509124220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094284382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509144330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509176663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000323330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509223898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000472345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509232411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509232786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509232806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509232810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1381.74509232813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-1381.74509233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.375814344871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.962618622995e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.344737337688e+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=640284796.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234532 IEndB=      234532 NGot=   939524096 MDV=   308756249</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756249 LenY=   308685052</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=  35511 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523416 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=640062463.</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= 35511 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 3.68D+02 7.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.14D+02 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 4.99D-01 5.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.64D-04 8.45D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.85D-08 1.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.29D-12 1.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.29D-15 2.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 590 with 126 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 205.99 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">210.265 0.246 230.228 8.500 -13.570 177.482</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">310.563 -7.456 406.085 26.698 -55.937 383.135</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">PT4064.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 20:46:45 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-100.69091 -18.81235 -18.77963 -18.76616 -10.03408 -9.97574 -9.96677 -9.95872 -9.94957 -9.93097 -9.91994 -9.91871 -9.90530 -9.90496 -9.90478 -9.90415 -9.90400 -9.90345 -9.90328 -9.90296 -9.90024 -9.89909 -9.16953 -6.99520 -6.98175 -6.98154 -1.01252 -0.94626 -0.93798 -0.78851 -0.78332 -0.77092 -0.72945 -0.69827 -0.67355 -0.67162 -0.66988 -0.66617 -0.63336 -0.60646 -0.56267 -0.55034 -0.54088 -0.53754 -0.52226 -0.49911 -0.46816 -0.46624 -0.45187 -0.44831 -0.44298 -0.43310 -0.41874 -0.41139 -0.40761 -0.39898 -0.39621 -0.39365 -0.38553 -0.38186 -0.37248 -0.36937 -0.36853 -0.35751 -0.34945 -0.34126 -0.33493 -0.32361 -0.31647 -0.31155 -0.30302 -0.29882 -0.29733 -0.29181 -0.28178 -0.26530 -0.25796 -0.25589 -0.23941 -0.22516 -0.22383 -0.22169 -0.21933 -0.21262</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.05783 -0.04366 -0.03988 -0.03517 -0.03283 -0.02256 0.03394 0.05807 0.08113 0.08892 0.09384 0.09655 0.09863 0.10094 0.10476 0.11565 0.12158 0.12535 0.13164 0.13358 0.13807 0.14044 0.14741 0.15096 0.15622 0.15744 0.16234 0.16608 0.17264 0.18169 0.18366 0.18799 0.19687 0.20225 0.21378 0.21840 0.22117 0.22771 0.23612 0.24339 0.24713 0.25280 0.26291 0.26662 0.27405 0.27707 0.28288 0.28881 0.28969 0.29579 0.30329 0.31040 0.31782 0.32298 0.32769 0.33402 0.34054 0.34192 0.34967 0.35286 0.35809 0.36315 0.36402 0.37255 0.37501 0.38451 0.38909 0.39123 0.39445 0.39947 0.40256 0.41066 0.41821 0.42034 0.42599 0.42895 0.43840 0.44222 0.45112 0.45618 0.46868 0.47691 0.48213 0.48699 0.49603 0.50932 0.52209 0.53008 0.54721 0.56015 0.58273 0.58488 0.61780 0.62016 0.62303 0.62826 0.63815 0.64568 0.66475 0.67415 0.68126 0.69042 0.70086 0.70433 0.72326 0.72989 0.74046 0.75446 0.76858 0.80179 0.81033 0.84231 0.84714 0.84974 0.87417 0.88358 0.89156 0.90981 0.91972 0.92136 0.93123 0.94160 0.94431 0.96005 0.97595 0.98625 0.99302 1.01385 1.02983 1.03648 1.03952 1.05414 1.07388 1.08934 1.09102 1.10058 1.12000 1.12706 1.14732 1.15640 1.17238 1.17544 1.20045 1.21696 1.26304 1.29332 1.29921 1.33666 1.37354 1.38324 1.46334 1.51113 1.52058 1.64390 1.69468 1.77424 5.90988 5.93267 5.93812 8.71211 22.27359 22.37738 22.42856 22.46725 22.49641 22.55088 22.56042 22.56125 22.56605 22.57250 22.60862 22.64524 22.66093 22.69099 22.69296 22.71353 22.77626 22.79287 41.48809 41.50554 41.55537 217.59124</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl O O O C 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="41">-0.051479 -0.266022 -0.235152 -0.269710 -0.515980 0.492559 0.472640 0.269411 -0.260449 -0.374886 -0.346795 -0.413987 -0.437907 -0.386586 -0.276419 -0.228060 -0.228091 -0.225603 -0.238319 -0.243418 -0.242815 -0.503410 0.244481 0.270071 0.246457 0.272731 0.251097 0.228467 0.230363 0.273804 0.216528 0.261716 0.225124 0.224498 0.225288 0.225914 0.227839 0.227832 0.212532 0.202064 0.243673</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl O O O C 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="22">-0.051479 -0.266022 -0.235152 -0.269710 -0.271498 0.492559 0.472640 0.269411 0.256079 -0.102155 -0.095698 -0.185520 -0.207544 -0.112782 0.201825 -0.002936 -0.003594 -0.000315 -0.012405 -0.015579 -0.014982 0.154859</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">9.76074739e-01 -3.23342445e-01 4.42602851e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10265091e+02 2.46074273e-01 2.30227750e+02 8.49964831e+00 -1.35698694e+01 1.77481789e+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">-16.1437 -7.2149 -3.3463 -0.0016 -0.0012 0.0008 7.6019 13.0459 23.9273</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">-5.9562 12.7662 23.8182 28.5893 35.1714 48.8675 50.9767 63.3596 84.9165 111.3323 127.6419 150.0367 195.2357 207.1947 222.2666 239.3177 260.7112 268.7331 281.6419 297.6162 347.1423 378.2896 401.4773 402.8704 428.2372 476.7808 497.4407 536.4292 569.6436 613.9426 614.4741 628.9557 652.5211 689.7244 700.9505 706.4488 719.1997 754.0603 768.7379 816.5321 844.2756 845.5783 856.3680 857.2056 861.0705 888.4672 921.0748 929.8882 948.3584 970.3703 976.8469 982.3620 990.0899 991.0646 993.0020 999.7529 1026.3540 1029.5630 1037.8763 1074.5022 1076.9619 1084.0334 1089.4251 1108.5765 1127.2407 1152.6868 1171.2571 1172.5949 1179.9683 1188.4360 1191.9025 1193.4854 1195.6760 1237.1928 1243.7143 1264.1343 1296.8842 1325.3191 1336.4036 1338.8120 1351.8393 1367.5574 1382.0308 1384.7239 1432.6639 1439.8079 1441.2890 1441.9188 1458.3882 1461.4040 1471.0403 1479.1033 1482.1154 1592.2192 1593.8606 1607.3015 1612.2318 1650.3209 2938.9972 2991.5744 3018.5588 3021.8061 3047.1138 3061.9113 3098.0694 3105.4657 3109.7704 3116.3168 3117.6539 3126.9846 3127.2335 3139.8354 3140.1975 3151.5118 3154.2466 3164.3645 3166.2599</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.6342 4.1278 6.1868 4.9182 5.0995 3.3549 5.4046 4.4061 3.2807 3.1013 7.3843 1.7714 4.1865 3.6105 7.1574 4.3519 5.1477 5.3026 4.4548 4.0231 5.9848 2.7749 2.7830 2.8497 2.7392 3.4741 3.6492 5.7960 4.4508 6.4107 6.2941 4.9723 3.9029 6.2484 1.7099 1.8220 4.9568 1.9451 2.4087 3.5174 3.0017 1.5226 2.5277 1.5917 4.2093 2.7840 1.7176 1.5070 2.1885 1.3970 2.6497 1.3840 5.2874 5.9861 1.3718 1.3196 2.2390 2.2435 4.2138 2.2374 1.9757 2.2304 1.6666 1.3025 2.0914 1.5530 1.1058 1.0749 2.5072 1.2923 1.5025 1.3925 1.1201 1.2251 1.5583 1.1770 1.5826 1.4558 1.2644 1.2710 1.3334 1.2950 6.7838 6.8551 1.1220 1.9181 1.8564 1.2648 1.0801 1.0576 1.0512 2.2155 2.2234 6.1164 6.0282 6.0281 5.9637 9.1043 1.0336 1.0652 1.1028 1.0572 1.0840 1.0861 1.1068 1.0993 1.0994 1.0868 1.0864 1.0869 1.0871 1.0924 1.0923 1.0954 1.0957 1.1013 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0001 0.0004 0.0021 0.0024 0.0037 0.0047 0.0083 0.0104 0.0139 0.0226 0.0709 0.0235 0.0940 0.0913 0.2083 0.1469 0.2061 0.2256 0.2082 0.2100 0.4249 0.2340 0.2643 0.2725 0.2960 0.4653 0.5320 0.9827 0.8509 1.4237 1.4002 1.1589 0.9791 1.7513 0.4950 0.5357 1.5106 0.6516 0.8387 1.3817 1.2606 0.6414 1.0922 0.6891 1.8388 1.2948 0.8585 0.7677 1.1597 0.7750 1.4897 0.7869 3.0538 3.4642 0.7970 0.7771 1.3896 1.4012 2.6744 1.5220 1.3501 1.5443 1.1654 0.9431 1.5658 1.2158 0.8938 0.8708 2.0567 1.0754 1.2576 1.1687 0.9435 1.1048 1.4201 1.1082 1.5683 1.5066 1.3305 1.3423 1.4357 1.4270 7.6341 7.7444 1.3569 2.3428 2.2721 1.5493 1.3535 1.3308 1.3402 2.8558 2.8776 9.1359 9.0227 9.1754 9.1331 14.6094 5.2602 5.6167 5.9202 5.6880 5.9302 5.9993 6.2591 6.2462 6.2641 6.2182 6.2216 6.2620 6.2639 6.3449 6.3463 6.4102 6.4229 6.4972 6.4996</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.4026 0.0703 0.5194 0.4809 0.3402 1.5308 0.9271 0.6869 2.8119 2.0947 1.3046 0.9889 3.4536 4.6595 1.4590 4.1598 6.0251 9.2750 0.2585 4.2664 22.4024 7.0249 0.1114 0.1926 3.7799 5.6021 6.0621 9.3943 36.1678 1.5885 0.6073 19.3503 17.6693 3.5161 48.6678 57.1362 18.4921 34.2007 36.1910 10.5704 8.1807 2.3131 0.9959 0.2307 2.8061 5.1229 7.5674 14.6267 61.2363 0.1054 21.9767 0.0290 0.7297 7.1444 0.5953 0.2369 7.4361 7.8513 102.3465 205.2513 49.8668 217.9327 26.2076 4.9308 3.1168 16.2951 0.9856 0.4255 5.3142 0.8248 0.4438 1.7650 0.4133 12.6557 6.5826 4.0529 68.2753 4.1497 11.2204 8.9563 12.9883 7.0067 2.9374 0.2106 3.0104 26.6160 4.1405 10.8397 9.9772 14.1758 14.6242 31.4749 15.4552 4.4029 0.5056 11.8648 5.3663 117.7751 73.4353 38.3590 61.9851 18.0473 6.3020 20.7512 1.7326 19.5425 21.1461 6.2432 5.1691 0.9805 1.3555 18.4300 32.5454 18.0937 33.1935 25.1695 14.5914</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">17 8 8 8 6 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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         </module>
      </module>
   </module>
</module>
