<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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="-6.41987"
                        y3="-2.00073"
                        z3="-0.21396"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.63725"
                        y3="-1.0733"
                        z3="-0.57662"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.74473"
                        y3="1.7616"
                        z3="0.14204"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.91043"
                        y3="0.81498"
                        z3="0.03757"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.43551"
                        y3="1.07984"
                        z3="-0.12794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.98419"
                        y3="0.72792"
                        z3="0.27283"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.68818"
                        y3="1.36688"
                        z3="0.54101"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.98195"
                        y3="1.10029"
                        z3="-0.82247"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.93554"
                        y3="-0.3539"
                        z3="0.81784"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.39123"
                        y3="0.42568"
                        z3="-1.04364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8388"
                        y3="0.4213"
                        z3="1.3429"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4545"
                        y3="-0.47959"
                        z3="-0.1920"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.07368"
                        y3="0.23118"
                        z3="-0.90478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01883"
                        y3="-1.23077"
                        z3="0.74384"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61949"
                        y3="-0.17465"
                        z3="-1.28752"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.07785"
                        y3="-0.18772"
                        z3="1.12416"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.07411"
                        y3="-0.92181"
                        z3="-0.11839"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.58025"
                        y3="-1.43628"
                        z3="0.45981"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.85372"
                        y3="2.60896"
                        z3="-0.57225"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.75517"
                        y3="2.23572"
                        z3="1.14901"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.46305"
                        y3="0.3313"
                        z3="-0.92176"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.69995"
                        y3="2.10481"
                        z3="1.34673"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.96931"
                        y3="2.00171"
                        z3="-1.43358"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.10016"
                        y3="-0.5785"
                        z3="1.48163"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.73728"
                        y3="0.67292"
                        z3="-1.88039"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.53435"
                        y3="0.65347"
                        z3="2.36356"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.95065"
                        y3="-0.41327"
                        z3="-2.29556"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.72107"
                        y3="-0.42196"
                        z3="1.96493"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.90784"
                        y3="0.4492"
                        z3="-1.57093"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.04218"
                        y3="-2.13885"
                        z3="1.34564"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.13931"
                        y3="-2.17667"
                        z3="1.13319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.91782"
                        y3="-0.54495"
                        z3="0.99607"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.39832"
                        y3="-1.87591"
                        z3="-0.12588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C16H15ClO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.6235999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,3,7,8,9,10,11,13,14,15,16,4,6,17,12,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s4;s4;s6;s6;s2;s8;s9;s10s12;s11s12;s1s13s14;s2;s3;s3;s5;s7;s8;s9;s10;s11;s15;s16;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19900.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=000244777.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">000244777</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">17 12 18 4 5 19 20 8 9 7 21 7 10 11 22 13 23 14 24 15 25 16 26 15 16 17 29 17 30 27 28 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7275 1.3782 1.4475 1.5053 1.5006 1.1136 1.1131 1.4033 1.4056 1.3389 1.0914 1.4696 1.4107 1.4034 1.0926 1.3978 1.0891 1.3957 1.0904 1.3887 1.0904 1.3979 1.0901 1.4108 1.3998 1.3956 1.0895 1.3973 1.0896 1.0876 1.0842 1.0936 1.0936 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">12 4 4 4 5 5 19 3 3 8 3 3 7 7 7 10 5 5 6 4 4 13 4 4 14 6 6 15 6 6 16 2 2 15 8 8 17 9 9 17 10 10 12 11 11 12 1 1 13 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">18 5 19 20 19 20 20 8 9 9 7 21 21 10 11 11 6 22 22 13 23 23 14 24 24 15 25 25 16 26 26 15 16 16 17 29 29 17 30 30 12 27 27 12 28 28 13 14 14 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">117.8596 112.1758 110.9899 108.8687 108.4031 111.3759 104.7882 120.3976 119.8851 119.7125 123.0219 114.862 122.1145 121.1901 119.5301 119.2779 123.7621 121.4842 114.7523 120.3999 120.2186 119.3815 120.4577 119.7059 119.8357 120.7767 119.6372 119.5845 121.0418 119.8227 119.1343 112.6033 125.6736 121.7229 118.732 120.6327 120.6353 118.6837 120.7271 120.5891 118.7218 121.7997 119.4785 118.4565 119.9109 121.6327 119.015 118.971 122.0139 110.3638 110.3538 101.7626 111.9811 110.9632 110.9732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">18 18 12 12 12 5 5 19 19 20 20 4 4 19 19 20 20 3 3 9 9 3 3 8 8 3 3 21 21 10 10 11 11 7 7 11 11 7 7 10 10 4 4 23 23 4 4 24 24 6 6 25 25 6 6 26 26 2 2 16 16 2 2 15 15 8 8 29 29 9 9 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">12 12 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">15 16 31 32 33 8 9 8 9 8 9 7 21 7 21 7 21 13 23 13 23 14 24 14 24 6 22 6 22 5 22 5 22 15 25 15 25 16 26 16 26 17 29 17 29 17 30 17 30 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 1 14 1 14 1 13 1 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-179.9261 0.2135 62.0236 -62.2774 179.8695 -124.9288 55.875 -3.4939 177.3099 111.3429 -67.8533 -142.2296 38.2294 94.8632 -84.6778 -19.9148 160.5442 -179.0489 1.035 0.1486 -179.7674 179.1304 -1.1625 -0.0714 179.6358 -178.7915 1.6588 0.7168 -178.8329 38.3367 -142.0861 -142.1682 37.409 179.8104 0.2694 0.3141 -179.2269 179.9311 0.3293 -0.5641 179.8341 -0.0904 179.9739 179.8264 -0.1093 -0.0614 179.91 -179.7681 0.2033 0.0942 -179.888 179.6355 -0.3467 0.3922 -179.6295 179.9968 -0.025 179.8631 -0.1542 -0.2702 179.7125 179.8779 -0.1 0.0294 -179.9485 179.9799 -0.0463 -0.0844 179.8894 -179.9043 0.1218 0.1243 -179.8496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8280 LenP2D= 26540.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 7.02D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00127 0.00295 0.00707 0.01063 0.01487 0.01680 0.01753 0.01980 0.02003 0.02017 0.02044 0.02062 0.02073 0.02078 0.02085 0.02092 0.02098 0.02099 0.02110 0.02130 0.02133 0.02135 0.02139 0.02152 0.02155 0.03010 0.04803 0.06482 0.09953 0.10246 0.10603 0.13532 0.15694 0.15996 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16012 0.16061 0.16096 0.16248 0.16461 0.17709 0.21604 0.22002 0.22099 0.22143 0.22834 0.23166 0.23397 0.24213 0.24664 0.25000 0.25383 0.26193 0.28307 0.30630 0.32140 0.32257 0.32305 0.32913 0.33917 0.34396 0.34484 0.34561 0.34723 0.34777 0.34816 0.34859 0.34882 0.34915 0.35069 0.35377 0.35865 0.36964 0.39589 0.41296 0.41640 0.41713 0.41749 0.44668 0.45068 0.45159 0.45707 0.46061 0.46541 0.46844 0.49649 0.51788 0.58520</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.46231420D-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">0.00242199 0.00000209 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">3.45387 2.65059 2.76850 2.89349 2.86319 2.09665 2.09632 2.67885 2.68118 2.57874 2.07812 2.78734 2.69891 2.68406 2.08214 2.67167 2.07263 2.66940 2.07123 2.64918 2.07004 2.66796 2.07375 2.68413 2.67602 2.65923 2.06726 2.66097 2.06747 2.06810 2.06742 2.09291 2.09286 2.07824 2.05070 1.99035 1.89033 1.90938 1.91474 1.90089 1.85321 2.10770 2.10924 2.06600 2.16579 2.01612 2.10128 2.15476 2.07967 2.04875 2.22759 2.04828 2.00731 2.11779 2.08880 2.07660 2.11594 2.08292 2.08432 2.11772 2.09339 2.07207 2.13123 2.07703 2.07493 2.01231 2.17957 2.09131 2.06984 2.11047 2.10286 2.07177 2.10954 2.10187 2.09689 2.11963 2.06667 2.08048 2.08680 2.11591 2.07870 2.07946 2.12502 1.94269 1.94245 1.83495 1.91249 1.91477 1.91509 3.13929 -0.00242 1.07158 -1.06735 -3.13961 -2.43324 0.73247 -0.29617 2.86955 1.71659 -1.40088 -2.15242 0.99054 2.00712 -1.13311 -0.01441 3.12854 -3.11179 0.03055 0.00626 -3.13459 3.11181 -0.03472 -0.00622 3.13043 -3.12969 0.00990 0.01048 -3.13311 -0.01131 3.13225 3.13188 -0.00775 -3.13946 0.00160 0.00057 -3.14156 3.14010 -0.00160 0.00001 3.14149 -0.00218 -3.14077 3.13867 0.00009 0.00211 -3.14098 -3.13454 0.00555 -0.00069 3.14098 3.14143 -0.00008 -0.00045 3.14132 3.14126 -0.00016 -3.14146 0.00005 0.00024 -3.14144 -3.14115 0.00027 0.00032 -3.14144 -3.13910 -0.00214 -0.00050 3.13646 3.13914 0.00218 -0.00096 -3.13792</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00003 -0.00006 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00045 -0.00004 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00001 0.00007 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00005 -0.00003 -0.00008 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00013 0.00011 0.00000 -0.00008 -0.00002 0.00010 -0.00013 -0.00010 0.00000 0.00010 -0.00002 -0.00011 0.00013 0.00006 -0.00008 0.00002 0.00007 0.00003 -0.00010 -0.00004 -0.00001 0.00005 -0.00004 -0.00003 0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00004 -0.00005 0.00002 0.00003 -0.00013 0.00006 0.00007 -0.00013 0.00007 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00012 -0.00012 0.00023 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00003 -0.00004 -0.00006 0.00010 0.00003 0.00006 -0.00140 -0.00131 -0.00136 -0.00127 -0.00156 -0.00146 0.00037 0.00051 0.00031 0.00045 0.00042 0.00056 0.00010 0.00011 0.00001 0.00002 -0.00008 -0.00003 0.00001 0.00007 0.00008 0.00005 -0.00007 -0.00010 0.00134 0.00138 0.00131 0.00134 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00004 -0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002 0.00007 -0.00002 0.00006 0.00002 -0.00007 -0.00002 -0.00010 -0.00002 -0.00010 0.00001 -0.00008 0.00002 0.00010 -0.00001 0.00008 0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00008 -0.00010 0.00000 0.00013 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00010 0.00005 -0.00005 -0.00003 -0.00006 0.00007 0.00003 -0.00005 0.00005 0.00000 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00006 0.00000 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00004 -0.00007 -0.00001 -0.00001 0.00001 0.00005 0.00002 0.00006 0.00016 -0.00016 -0.00012 -0.00014 -0.00091 -0.00080 -0.00100 -0.00089 -0.00101 -0.00090 0.00110 0.00065 0.00118 0.00074 0.00115 0.00070 0.00011 0.00009 0.00001 -0.00001 -0.00010 -0.00017 0.00001 -0.00007 -0.00046 -0.00030 0.00001 0.00017 0.00027 0.00011 0.00011 -0.00004 -0.00008 -0.00009 0.00007 0.00007 -0.00001 0.00011 -0.00016 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00005 0.00003 0.00002 0.00003 -0.00006 0.00003 -0.00005 0.00014 0.00016 0.00002 0.00004 0.00004 0.00013 -0.00005 0.00003 -0.00013 -0.00015 -0.00003 -0.00005 -0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00006 0.00005 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00036 -0.00014 -0.00001 0.00014 -0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00006 -0.00002 0.00007 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00007 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00004 -0.00005 -0.00003 -0.00007 -0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00003 0.00016 -0.00006 -0.00011 -0.00009 0.00017 -0.00010 -0.00015 0.00005 0.00010 0.00002 -0.00017 0.00015 0.00004 -0.00007 0.00003 0.00008 0.00005 -0.00013 -0.00003 -0.00003 0.00006 -0.00005 -0.00005 0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00012 0.00008 0.00003 -0.00010 0.00006 0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00006 -0.00004 -0.00011 -0.00008 0.00020 -0.00007 -0.00002 0.00001 0.00008 0.00000 0.00000 0.00002 0.00010 -0.00005 -0.00009 -0.00008 -0.00231 -0.00211 -0.00236 -0.00216 -0.00257 -0.00237 0.00147 0.00116 0.00149 0.00119 0.00157 0.00126 0.00022 0.00020 0.00002 0.00001 -0.00018 -0.00020 0.00002 0.00000 -0.00038 -0.00026 -0.00006 0.00006 0.00161 0.00149 0.00142 0.00130 -0.00009 -0.00009 0.00010 0.00010 0.00000 0.00015 -0.00018 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00005 -0.00006 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00015 0.00009 0.00000 -0.00006 0.00003 0.00003 -0.00004 -0.00004 -0.00012 -0.00005 -0.00004 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00005 0.00003 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">3.45423 2.65045 2.76849 2.89363 2.86316 2.09666 2.09634 2.67887 2.68114 2.57867 2.07811 2.78740 2.69887 2.68406 2.08213 2.67169 2.07261 2.66947 2.07120 2.64919 2.07004 2.66798 2.07374 2.68418 2.67598 2.65919 2.06723 2.66090 2.06744 2.06808 2.06742 2.09288 2.09283 2.07824 2.05073 1.99051 1.89028 1.90927 1.91466 1.90106 1.85310 2.10755 2.10929 2.06609 2.16581 2.01595 2.10143 2.15480 2.07960 2.04878 2.22767 2.04833 2.00719 2.11776 2.08878 2.07665 2.11589 2.08287 2.08442 2.11772 2.09340 2.07207 2.13121 2.07701 2.07496 2.01232 2.17953 2.09133 2.06973 2.11056 2.10290 2.07167 2.10960 2.10191 2.09686 2.11969 2.06664 2.08047 2.08685 2.11587 2.07859 2.07937 2.12521 1.94263 1.94243 1.83496 1.91257 1.91477 1.91509 3.13931 -0.00232 1.07152 -1.06744 -3.13969 -2.43556 0.73036 -0.29852 2.86739 1.71403 -1.40324 -2.15094 0.99170 2.00862 -1.13193 -0.01284 3.12980 -3.11157 0.03075 0.00628 -3.13458 3.11163 -0.03492 -0.00620 3.13043 -3.13007 0.00965 0.01043 -3.13305 -0.00970 3.13374 3.13330 -0.00645 -3.13954 0.00151 0.00067 -3.14147 3.14010 -0.00145 -0.00017 3.14146 -0.00221 -3.14080 3.13866 0.00007 0.00206 -3.14105 -3.13457 0.00551 -0.00068 3.14099 3.14144 -0.00007 -0.00029 3.14141 3.14126 -0.00023 -3.14144 0.00007 0.00019 -3.14148 -3.14127 0.00021 0.00029 -3.14142 -3.13909 -0.00215 -0.00048 3.13645 3.13916 0.00222 -0.00093 -3.13786</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">0.000059 0.000009 0.009647 0.002422</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">-1.072921e-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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">17 12 18 4 5 19 20 8 9 7 21 7 10 11 22 13 23 14 24 15 25 16 26 15 16 17 29 17 30 27 28 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8277 1.4026 1.465 1.5312 1.5151 1.1095 1.1093 1.4176 1.4188 1.3646 1.0997 1.475 1.4282 1.4203 1.1018 1.4138 1.0968 1.4126 1.096 1.4019 1.0954 1.4118 1.0974 1.4204 1.4161 1.4072 1.0939 1.4081 1.0941 1.0944 1.094 1.1075 1.1075 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">12 4 4 4 5 5 19 3 3 8 3 3 7 7 7 10 5 5 6 4 4 13 4 4 14 6 6 15 6 6 16 2 2 15 8 8 17 9 9 17 10 10 12 11 11 12 1 1 13 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">18 5 19 20 19 20 20 8 9 9 7 21 21 10 11 11 6 22 22 13 23 23 14 24 24 15 25 25 16 26 26 15 16 16 17 29 29 17 30 30 12 27 27 12 28 28 13 14 14 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">117.4963 114.0386 108.308 109.3995 109.7067 108.9131 106.181 120.7624 120.8506 118.373 124.0904 115.5152 120.3943 123.4588 119.1563 117.3848 127.6313 117.3581 115.0105 121.3401 119.6797 118.9802 121.2344 119.3424 119.4227 121.3365 119.9424 118.7211 122.1102 119.0048 118.8849 115.2968 124.8801 119.8231 118.5933 120.9213 120.4852 118.7037 120.8678 120.4285 120.1427 121.4459 118.4115 119.2026 119.5648 121.2326 119.1009 119.1441 121.7545 111.3082 111.2942 105.1352 109.5778 109.7082 109.7267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">18 18 12 12 12 5 5 19 19 20 20 4 4 19 19 20 20 3 3 9 9 3 3 8 8 3 3 21 21 10 10 11 11 7 7 11 11 7 7 10 10 4 4 23 23 4 4 24 24 6 6 25 25 6 6 26 26 2 2 16 16 2 2 15 15 8 8 29 29 9 9 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 12 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">15 16 31 32 33 8 9 8 9 8 9 7 21 7 21 7 21 13 23 13 23 14 24 14 24 6 22 6 22 5 22 5 22 15 25 15 25 16 26 16 26 17 29 17 29 17 30 17 30 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 1 14 1 14 1 13 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.8679 -0.1386 61.3968 -61.1546 -179.8862 -139.4145 41.9677 -16.9691 164.4131 98.3535 -80.2642 -123.3243 56.7535 114.9995 -64.9227 -0.8257 179.2521 -178.2925 1.7502 0.3589 -179.5985 178.2934 -1.9893 -0.3567 179.3606 -179.3179 0.5674 0.6007 -179.5139 -0.648 179.4644 179.4435 -0.4441 -179.8776 0.0916 0.0324 -179.9983 179.9146 -0.0918 0.0005 179.9941 -0.125 -179.9527 179.8327 0.005 0.121 -179.9652 -179.596 0.3178 -0.0397 179.9652 179.9906 -0.0045 -0.0257 179.9843 179.9808 -0.0093 -179.9926 0.0026 0.0135 -179.9913 -179.9747 0.0152 0.0186 -179.9915 -179.8574 -0.1229 -0.0289 179.7056 179.8592 0.1248 -0.055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-6.41987"
                                 y3="-2.000725"
                                 z3="-0.213961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.637253"
                                 y3="-1.073295"
                                 z3="-0.576619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.744728"
                                 y3="1.7616"
                                 z3="0.142042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.910431"
                                 y3="0.814975"
                                 z3="0.037567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.435506"
                                 y3="1.079838"
                                 z3="-0.127937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.984189"
                                 y3="0.727918"
                                 z3="0.272833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.688182"
                                 y3="1.366877"
                                 z3="0.541008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.981951"
                                 y3="1.100287"
                                 z3="-0.822471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.935541"
                                 y3="-0.353895"
                                 z3="0.817835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.391227"
                                 y3="0.425681"
                                 z3="-1.043641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.838796"
                                 y3="0.421296"
                                 z3="1.342903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.454497"
                                 y3="-0.479586"
                                 z3="-0.191999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.073676"
                                 y3="0.231181"
                                 z3="-0.90478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.01883"
                                 y3="-1.230769"
                                 z3="0.743841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.619488"
                                 y3="-0.174646"
                                 z3="-1.287515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.077851"
                                 y3="-0.187719"
                                 z3="1.124163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.074109"
                                 y3="-0.921805"
                                 z3="-0.118393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.580249"
                                 y3="-1.436276"
                                 z3="0.45981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.853722"
                                 y3="2.608961"
                                 z3="-0.57225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.755172"
                                 y3="2.235724"
                                 z3="1.149013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.46305"
                                 y3="0.331295"
                                 z3="-0.921756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.699947"
                                 y3="2.104809"
                                 z3="1.346725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.969309"
                                 y3="2.00171"
                                 z3="-1.43358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.10016"
                                 y3="-0.5785"
                                 z3="1.481629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.737284"
                                 y3="0.672922"
                                 z3="-1.880393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.534348"
                                 y3="0.653465"
                                 z3="2.363558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.950654"
                                 y3="-0.413273"
                                 z3="-2.295564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.721073"
                                 y3="-0.421964"
                                 z3="1.96493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.907841"
                                 y3="0.449198"
                                 z3="-1.570925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.042185"
                                 y3="-2.138852"
                                 z3="1.345641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.13931"
                                 y3="-2.176675"
                                 z3="1.133193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.917816"
                                 y3="-0.544946"
                                 z3="0.996074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.398318"
                                 y3="-1.875911"
                                 z3="-0.125881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.6235999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,3,7,8,9,10,11,13,14,15,16,4,6,17,12,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s4;s4;s6;s6;s2;s8;s9;s10s12;s11s12;s1s13s14;s2;s3;s3;s5;s7;s8;s9;s10;s11;s15;s16;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0264279 0.1030610 0.0991130</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:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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>
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                                 z3="-0.300598">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="5.775113"
                                 y3="-1.208136"
                                 z3="-0.478985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="-2.971153"
                                 y3="0.884306"
                                 z3="-0.009837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-2.900089"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.118883"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="4.543443"
                                 y3="-0.623861"
                                 z3="-0.14885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.332323"
                                 y3="0.51927"
                                 z3="-0.630138">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.020943"
                                 y3="-1.320579"
                                 z3="0.341435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.555662"
                                 y3="-0.673046"
                                 z3="-1.168336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.243737"
                                 y3="-0.013443"
                                 z3="1.093273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.223502"
                                 y3="-0.81128"
                                 z3="-0.185143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.830283"
                                 y3="-1.181637"
                                 z3="0.536995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.937158"
                                 y3="2.704225"
                                 z3="-0.521212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.696813"
                                 y3="2.19208"
                                 z3="1.160306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.393182"
                                 y3="0.744155"
                                 z3="-1.266238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.527524"
                                 y3="1.532403"
                                 z3="1.586262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.274987"
                                 y3="2.395637"
                                 z3="-0.886257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.956225"
                                 y3="-0.850864"
                                 z3="0.825361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.54311"
                                 y3="-0.169635"
                                 z3="-1.749149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.733703"
                                 y3="1.009951"
                                 z3="2.262353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.812048"
                                 y3="-1.150365"
                                 z3="-2.119191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.987083"
                                 y3="0.037389"
                                 z3="1.894369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.275569"
                                 y3="0.891946"
                                 z3="-1.04016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.959598"
                                 y3="-2.359787"
                                 z3="0.677953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.525661"
                                 y3="-1.732759"
                                 z3="1.448076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.103777"
                                 y3="-0.142655"
                                 z3="0.805808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.690723"
                                 y3="-1.68312"
                                 z3="0.070499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.6235999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,3,7,8,9,10,11,13,14,15,16,4,6,17,12,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s4;s4;s6;s6;s2;s8;s9;s10s12;s11s12;s1s13s14;s2;s3;s3;s5;s7;s8;s9;s10;s11;s15;s16;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 12.476270 0.000000 6.183221 8.143086 0.000000 4.652389 9.005309 1.531170 0.000000 6.955244 6.661135 1.515133 2.555418 0.000000 8.985319 4.256936 3.945879 4.950143 2.548667 0.000000 7.958341 5.731861 2.544706 3.660678 1.364609 1.474995 0.000000 4.110150 10.298239 2.564067 1.417588 3.770315 6.267783 4.967987 0.000000 4.110909 8.753646 2.566245 1.418821 3.027049 4.952075 3.868645 2.436019 0.000000 9.167090 3.683908 4.612400 5.434528 3.097626 1.428201 2.557001 6.663802 5.376353 0.000000 10.074064 3.758941 5.032204 6.083838 3.793203 1.420344 2.496863 7.435612 6.009695 2.433772 0.000000 11.297985 1.402633 6.766269 7.665706 5.300289 2.857906 4.332122 8.971862 7.467206 2.445928 2.439145 0.000000 2.796872 11.241971 3.871161 2.468430 4.946366 7.345697 6.116568 1.413785 2.827466 7.652708 8.513923 9.953347 0.000000 2.798233 9.830994 3.870896 2.467179 4.398961 6.247946 5.252398 2.825240 1.412585 6.549482 7.287676 8.606654 2.459414 0.000000 10.346651 2.384845 6.010717 6.809316 4.496951 2.467299 3.836505 8.040059 6.652395 1.401887 2.811304 1.420381 8.983738 7.752655 0.000000 11.174449 2.498880 6.353334 7.353736 5.017927 2.478392 3.810341 8.706808 7.189328 2.828644 1.411823 1.416087 9.744477 8.401118 2.454261 0.000000 1.827710 11.009694 4.355547 2.824680 5.174571 7.313423 6.209426 2.425552 2.426697 7.580864 8.426006 9.768810 1.407205 1.408126 8.835129 9.586422 0.000000 13.555928 1.465026 9.109730 10.031715 7.684738 5.163907 6.601055 11.368030 9.757399 4.896030 4.302687 2.451762 12.336299 10.853878 3.726924 2.892118 12.081075 0.000000 6.620273 8.647975 1.109497 2.154705 2.158778 4.545364 3.226491 2.631282 3.444232 5.098615 5.655570 7.294723 4.038940 4.613606 6.480417 6.942315 4.824082 9.648199 0.000000 6.617261 8.371286 1.109324 2.168744 2.148446 4.115372 2.640845 3.136570 3.008272 5.064825 4.944021 6.970237 4.384166 4.290793 6.420282 6.337110 4.823685 9.191402 1.774137 0.000000 6.891929 6.517598 2.222697 2.871258 1.099696 2.830150 2.142428 3.922170 3.256035 2.833916 4.226455 5.243118 4.985008 4.473073 4.196596 5.257591 5.188461 7.690174 2.603996 3.111922 0.000000 8.207030 6.270008 2.734189 3.899782 2.111417 2.182618 1.101821 5.184282 4.133906 3.498493 2.643911 4.877263 6.346390 5.511592 4.649887 4.054987 6.457942 6.942029 3.448082 2.358874 3.099321 0.000000 4.965789 10.684454 2.767922 2.179958 4.072726 6.617351 5.286309 1.096789 3.433406 7.027672 7.782687 9.350178 2.168942 3.921993 8.415192 9.071431 3.416952 11.753704 2.386195 3.298005 4.235586 5.470158 0.000000 4.970252 7.848729 2.764794 2.176799 2.744429 4.172509 3.251903 3.430231 1.096047 4.656460 5.130979 6.576191 3.923491 2.172067 5.864073 6.261994 3.420202 8.797459 3.801615 3.072295 3.059734 3.525328 4.341206 0.000000 8.529158 4.538904 4.284267 4.951219 2.824153 2.191221 2.802336 6.063042 4.954797 1.095418 3.434178 3.430637 6.999882 6.054246 2.154329 3.923919 6.974587 5.848487 4.677517 4.953759 2.194868 3.879860 6.416811 4.397444 0.000000 10.183853 4.656718 5.045375 6.141988 4.055441 2.175582 2.691161 7.484404 6.107008 3.431084 1.097382 3.429052 8.583009 7.399090 3.908673 2.166630 8.521985 4.955995 5.695238 4.716080 4.722183 2.365858 7.807407 5.246237 4.347537 0.000000 10.675658 2.558757 6.699017 7.389254 5.193237 3.465840 4.735858 8.541233 7.210310 2.182603 3.905456 2.166654 9.414057 8.212149 1.094391 3.434949 9.246441 4.020702 7.103856 7.230117 4.690490 5.631672 8.915963 6.483290 2.499368 5.002771 0.000000 12.030448 2.793767 7.201794 8.226591 5.948256 3.459519 4.667995 9.593280 8.038833 3.922535 2.171257 2.192901 10.634636 9.241224 3.454540 1.094031 10.454695 2.593430 7.803343 7.060879 6.279826 4.713562 9.953852 7.081052 5.017872 2.481735 4.347429 0.000000 2.925196 12.245171 4.750367 3.461328 5.891620 8.347112 7.101267 2.187461 3.921388 8.622687 9.533859 10.960982 1.093947 3.447813 9.955840 10.771586 2.176897 13.362281 4.730272 5.243797 5.888585 7.320543 2.507410 5.017399 7.922208 9.596224 10.348689 11.670008 0.000000 2.926115 9.870634 4.750862 3.460378 5.067882 6.581908 5.751496 3.919272 2.185902 6.832525 7.528007 8.717726 3.447382 1.094057 7.920418 8.542396 2.177214 10.854928 5.583232 5.106110 5.112109 6.009029 5.016003 2.512386 6.400578 7.659356 8.347766 9.341800 4.346194 0.000000 13.322273 2.133569 9.112825 9.958114 7.738291 5.217215 6.592533 11.335756 9.565667 5.128837 4.229877 2.776512 12.247546 10.612512 4.097499 2.879082 11.897872 1.107520 9.756240 9.115715 7.834092 6.830669 11.796049 8.550316 6.123024 4.750205 4.519765 2.387430 13.302327 10.532185 0.000000 13.940654 2.133376 9.105561 10.159929 7.733085 5.214304 6.590095 11.480051 10.016347 5.125628 4.227662 2.774571 12.536214 11.196542 4.094836 2.877354 12.385106 1.107495 9.571009 9.111918 7.828423 6.830962 11.780590 9.087661 6.119604 4.748428 4.517365 2.387001 13.545661 11.284073 1.809740 0.000000 14.377461 2.048684 10.079638 10.966939 8.625663 6.142429 7.600651 12.286732 10.666501 5.716668 5.368152 3.327990 13.226532 11.720408 4.433248 3.964292 12.946145 1.099755 10.596934 10.214240 8.545646 7.996784 12.677928 9.712161 6.587481 6.052182 4.485832 3.687320 14.245065 11.685755 1.804870 1.805054 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1041355 0.0980638 0.0937191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8192 LenP2D= 26254.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 6.47D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.62597114074</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.71941374479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093442604049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.88215068869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162736943898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.89001950330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007868814610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92419537803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034175874731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92496978500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000774406976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92499655098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026765974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92502374591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027194928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92524648206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222736155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92524651436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92524692594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000411582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92524722696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92524724750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92524724814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92524724820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.92524724820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1152.92524725</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.148972310380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.118747576457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.609882602623e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.05150526e+00 3.93905025e-01 5.99898991e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036028185 -0.028940649 -0.002544907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007774413 -0.004089205 -0.006902299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066025 0.013304443 0.000836565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002714311 0.009121253 -0.001030926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015460468 0.004386490 -0.002365136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007919859 0.006280745 0.003249983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020115433 -0.002731223 0.005652505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272193 0.002475879 -0.001867070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004462236 -0.000611689 0.002774461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004454841 -0.000948401 -0.007073509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000899379 0.003403985 0.004794540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000296239 -0.001357343 -0.012570947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004714582 0.003037308 -0.005207184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002046170 -0.005076833 0.004622388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002533330 0.000196812 0.000720917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003131467 -0.001359927 0.004093062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017066955 0.013913570 0.001161661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004621057 -0.003189998 -0.012495742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003758516 -0.002868062 0.000040698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004284365 -0.001365331 -0.001886383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003396806 -0.003614214 -0.003256377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005351109 0.001970193 0.005163007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000767660 0.004037733 -0.002112686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003091784 -0.000542682 0.002084911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155649 0.001960470 -0.002180796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002014526 0.001297808 0.003707385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002769956 -0.001165999 -0.002984373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004363004 -0.001741563 0.004873210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002943444 -0.000294443 -0.001707964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956329 -0.002792148 0.001448452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000299326 -0.005111804 0.007839372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004386228 0.004428736 0.007080617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005333394 -0.002013912 0.006042565</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036028185</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007124286</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94041713226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94049874893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081616666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94049874769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060773594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108988253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060729767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000438275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060803195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000734282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060818837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060820583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060820602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060820611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060820613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1152.94060821</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">1.148035696030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.079613468174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590794752258e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-100.698547 -18.796528 -9.967419 -9.964881 -9.954492 -9.923348 -9.919783 -9.918945 -9.915875 -9.914172 -9.913053 -9.911213 -9.910431 -9.909945 -9.908742 -9.906407 -9.906147 -9.905493 -9.177574 -7.003268 -6.989636 -6.989325 -0.971752 -0.807111 -0.781765 -0.764551 -0.729713 -0.699881 -0.687706 -0.683111 -0.666347 -0.639861 -0.604396 -0.562706 -0.558262 -0.543964 -0.526230 -0.500538 -0.482909 -0.459819 -0.438994 -0.434147 -0.424467 -0.416172 -0.412749 -0.404269 -0.387596 -0.386866 -0.380242 -0.375603 -0.368513 -0.356968 -0.346965 -0.343008 -0.335473 -0.322040 -0.317404 -0.306461 -0.304806 -0.294990 -0.282176 -0.280736 -0.264902 -0.239938 -0.236768 -0.230030 -0.214905 -0.181738 -0.061412 -0.048154 -0.042571 -0.040470 -0.011214 0.019594 0.040273 0.082593 0.086584 0.087934 0.099745 0.101813 0.107585 0.110242 0.116172 0.139879 0.144843 0.146525 0.150456 0.153968 0.155263 0.164008 0.164768 0.172752 0.180652 0.185725 0.199387 0.203316 0.211492 0.217986 0.222589 0.227770 0.249207 0.264583 0.267553 0.274048 0.276114 0.291361 0.293497 0.296125 0.297997 0.305867 0.314489 0.317862 0.326831 0.331288 0.340413 0.341846 0.348149 0.350697 0.358252 0.365748 0.369694 0.386711 0.387797 0.391441 0.396509 0.399364 0.400365 0.402830 0.412522 0.414522 0.425383 0.425806 0.434665 0.435832 0.442968 0.451748 0.459152 0.472630 0.482115 0.497736 0.507247 0.516707 0.519999 0.543459 0.561445 0.594100 0.601894 0.609617 0.619079 0.633339 0.646921 0.653640 0.678265 0.689162 0.693140 0.720052 0.728867 0.740972 0.748780 0.771755 0.778171 0.791288 0.817305 0.836946 0.861172 0.888814 0.908218 0.917562 0.946179 0.952314 0.960659 0.975670 0.982329 1.003649 1.016978 1.036409 1.040894 1.044072 1.058736 1.070768 1.078890 1.100904 1.121720 1.148320 1.177734 1.195803 1.220562 1.258200 1.325662 1.337950 1.348129 1.371037 1.435957 1.454595 1.485459 1.778024 5.879121 5.909782 5.914540 8.803820 22.261819 22.324646 22.488444 22.508400 22.512851 22.556751 22.565733 22.573638 22.615864 22.635480 22.678496 22.695113 22.725733 22.749863 22.769973 22.783328 41.552853 217.704454</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">137.016907 29.116508 15.957080 15.956707 15.958326 15.956067 15.954871 15.954842 15.954901 15.955054 15.954577 15.956335 15.954739 15.954351 15.954665 15.954277 15.954371 15.956155 21.398063 20.479143 20.497475 20.497477 2.541465 1.850305 1.530539 2.125051 1.681499 1.735656 1.613114 1.614273 1.786316 1.709009 1.734646 1.451203 1.424581 1.640023 1.494472 1.258903 1.399507 1.321807 1.345521 1.331845 1.408317 1.160945 1.395384 1.211126 1.261825 1.182903 1.254287 1.640521 1.257475 1.421382 1.181857 1.042087 1.387090 1.437887 1.476150 1.526752 1.485795 1.356668 1.972014 1.774300 2.373834 1.417533 1.173329 1.169054 1.624333 1.542378 1.460654 1.401017 1.523303 1.390270 2.646388 1.606244 1.888897 1.550249 1.268987 1.204522 1.224748 1.143010 1.299321 1.524314 1.242855 1.227120 1.374804 1.262267 1.292557 1.348450 1.479136 1.330712 1.187309 1.435916 1.431624 1.451216 1.137885 1.202674 1.305188 1.173760 1.347294 1.110994 1.189438 1.422866 1.302042 1.332100 1.548951 1.289477 1.508329 1.868336 1.371428 1.414556 1.631420 1.391421 1.532677 1.490786 1.763448 1.511409 1.891401 1.788018 1.437653 1.604707 1.471644 2.058322 1.953957 1.733376 2.057440 1.737172 2.082694 1.533615 1.649894 1.687322 2.099869 1.893942 1.877432 2.059984 1.972455 1.902764 1.883418 1.719432 1.898852 1.845214 1.804962 2.368518 2.340681 2.149305 2.351009 2.417783 2.650063 2.777700 3.315319 2.796264 2.583904 2.132821 2.110641 2.587175 2.924049 2.436590 2.276600 2.631502 2.429778 2.433010 2.776877 2.944938 2.213284 2.595203 2.902267 2.713495 2.973439 2.782402 2.950718 2.936136 3.001622 2.951637 3.051080 2.868271 2.839606 2.987818 2.535042 3.003340 3.130975 2.701581 3.109766 2.927276 3.015632 2.847664 2.521280 2.626000 2.788469 2.727737 2.730495 2.746746 2.716562 2.803787 2.896820 2.896696 2.930295 5.374558 16.519661 16.516061 16.580703 34.855726 57.409548 57.407040 57.405008 57.391891 57.407816 57.406728 57.407859 57.407184 57.402273 57.396904 57.388542 57.393735 57.398530 57.396192 57.382494 57.380355 105.841705 561.910131</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.148035696030D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2457.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T01:30:28.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.019154 -0.259406 -0.634236 0.517476 -0.165637 0.437885 -0.350107 -0.452692 -0.355079 -0.383540 -0.405715 0.328938 -0.201489 -0.220938 -0.375070 -0.377646 -0.158348 -0.540578 0.214104 0.223938 0.262976 0.233487 0.244053 0.252510 0.248449 0.237382 0.255924 0.245171 0.253847 0.253812 0.222802 0.222469 0.244409</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.92335 -9.91978 -9.91894 -9.91588 -9.91417 -9.91305 -9.91121 -9.91043 -9.90995 -9.90874 -9.90641 -9.90615 -9.90549 -9.17757 -7.00327 -6.98964 -6.98932 -0.97175 -0.80711 -0.78176 -0.76455 -0.72971 -0.69988 -0.68771 -0.68311 -0.66635 -0.63986 -0.60440 -0.56271 -0.55826 -0.54396 -0.52623 -0.50054 -0.48291 -0.45982 -0.43899 -0.43415 -0.42447 -0.41617 -0.41275 -0.40427 -0.38760 -0.38687 -0.38024 -0.37560 -0.36851 -0.35697 -0.34696 -0.34301 -0.33547 -0.32204 -0.31740 -0.30646 -0.30481 -0.29499 -0.28218 -0.28074 -0.26490 -0.23994 -0.23677 -0.23003 -0.21490 -0.18174</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.06141 -0.04815 -0.04257 -0.04047 -0.01121 0.01959 0.04027 0.08259 0.08658 0.08793 0.09974 0.10181 0.10758 0.11024 0.11617 0.13988 0.14484 0.14653 0.15046 0.15397 0.15526 0.16401 0.16477 0.17275 0.18065 0.18572 0.19939 0.20332 0.21149 0.21799 0.22259 0.22777 0.24921 0.26458 0.26755 0.27405 0.27611 0.29136 0.29350 0.29612 0.29800 0.30587 0.31449 0.31786 0.32683 0.33129 0.34041 0.34185 0.34815 0.35070 0.35825 0.36575 0.36969 0.38671 0.38780 0.39144 0.39651 0.39936 0.40036 0.40283 0.41252 0.41452 0.42538 0.42581 0.43466 0.43583 0.44297 0.45175 0.45915 0.47263 0.48211 0.49774 0.50725 0.51671 0.52000 0.54346 0.56144 0.59410 0.60189 0.60962 0.61908 0.63334 0.64692 0.65364 0.67826 0.68916 0.69314 0.72005 0.72887 0.74097 0.74878 0.77175 0.77817 0.79129 0.81731 0.83695 0.86117 0.88881 0.90822 0.91756 0.94618 0.95231 0.96066 0.97567 0.98233 1.00365 1.01698 1.03641 1.04089 1.04407 1.05874 1.07077 1.07889 1.10090 1.12172 1.14832 1.17773 1.19580 1.22056 1.25820 1.32566 1.33795 1.34813 1.37104 1.43596 1.45459 1.48546 1.77802 5.87912 5.90978 5.91454 8.80382 22.26182 22.32465 22.48844 22.50840 22.51285 22.55675 22.56573 22.57364 22.61586 22.63548 22.67850 22.69511 22.72573 22.74986 22.76997 22.78333 41.55285 217.70445</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">0.74383 1.22403 0.97452 1.01053 1.08668 0.92845 1.78960 1.79548 1.80251 0.22840 0.22794 0.22786 0.75519 0.83005 0.91462 0.71693 0.82791 0.98148 1.13233 0.85936 0.94590 0.90073 0.99587 1.26522 1.16710 0.18806 0.44749 0.36113 1.17423 0.81414 0.72153 0.71033 0.86851 0.89315 0.92843 0.11436 0.17695 0.22735 1.17443 0.81403 0.75724 0.39013 0.89191 0.89711 0.78223 -0.12940 -0.21556 0.12498 1.17442 0.81406 0.74940 0.50490 0.88577 0.79234 0.90663 0.02386 0.19588 0.11805 1.17435 0.81399 0.75578 0.41199 0.89646 0.81410 0.89639 -0.08677 0.10839 -0.30223 1.17442 0.81399 0.75542 0.52510 0.90014 0.79518 0.91059 0.05705 0.23516 0.18601 1.17440 0.81405 0.75211 0.55913 0.89876 0.92067 0.79116 0.07774 0.21869 0.23407 1.17439 0.81402 0.75255 0.55985 0.92365 0.90384 0.78477 0.15707 0.06029 0.23531 1.17438 0.81402 0.75096 0.55940 0.91182 0.79283 0.90694 0.14248 0.20067 0.12959 1.17439 0.81400 0.75061 0.57147 0.89972 0.79629 0.91036 0.10272 0.23676 0.15754 1.17448 0.81402 0.77700 0.31953 0.78355 0.80760 0.93394 -0.03535 0.15212 -0.04592 1.17438 0.81409 0.75338 0.51811 0.93216 0.88701 0.79678 0.16129 -0.04749 0.21256 1.17438 0.81409 0.75327 0.52314 0.88728 0.93669 0.79251 -0.05108 0.18289 0.20241 1.17435 0.81408 0.74926 0.54898 0.89796 0.81843 0.91024 0.05668 0.22666 0.16365 1.17431 0.81410 0.74390 0.54049 0.91855 0.82449 0.89628 0.11405 0.22414 0.11967 1.17452 0.81399 0.75104 0.64695 0.81082 0.86906 0.84952 -0.01013 -0.00198 0.20691 1.17435 0.81432 0.74841 0.68714 0.81772 0.96829 0.84904 0.13812 0.19764 0.14196 0.50946 0.27452 0.50939 0.26438 0.51673 0.24994 0.51647 0.25966 0.51537 0.24800 0.51288 0.23636 0.51741 0.25570 0.51614 0.25773 0.51160 0.23892 0.51572 0.24433 0.51190 0.23425 0.51177 0.23469 0.51160 0.26665 0.51160 0.26663 0.51297 0.24091</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.066008 -0.263192 -0.628969 0.512892 -0.165303 0.517545 -0.353054 -0.440784 -0.365743 -0.383084 -0.413870 0.319019 -0.202265 -0.215583 -0.360263 -0.369980 -0.110704 -0.536984 0.216024 0.226237 0.233327 0.223874 0.236632 0.250759 0.226884 0.226135 0.249482 0.239949 0.253847 0.253542 0.221750 0.221766 0.246123</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.33472916e+00 6.25609095e-01 6.10184803e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3925 1.5901 1.5509</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0550</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.7266 -112.1962 -108.9068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.1440 11.8758 -1.5122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5500 -1.9197 1.3697 -12.1440 11.8758 -1.5122</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">412.9799 47.3306 2.9556 30.5144 51.5524 54.4293 63.0171 17.8819 4.6996 9.8242</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12108.8456 -1016.9959 -442.3078 -660.3030 269.3493 -99.8832 -53.2054 -235.2702 -14.5322 -2319.9665 -2210.4503 -241.0547 -124.8640 -65.7227 -34.7475</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1152.9406082</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.846E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.864E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.4088802,-1.4272223,1.0183421,-9.0287778,8.8293545,-1.1242621</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15Cl1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3347292 0.6256091 0.6101848</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.68017025"
                        y3="-1.90914544"
                        z3="-0.30059806">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021918 -0.000014350 -0.000004598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000050707 0.000034720 0.000018302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000032052 0.000003439 0.000009890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039119 -0.000046637 0.000003497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000048408 -0.000001380 0.000009359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031380 -0.000039305 -0.000003589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000064244 0.000010928 -0.000004210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011070 0.000022653 0.000000578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021905 0.000010010 0.000005210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000140 0.000020704 0.000008405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017768 0.000009974 0.000005476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000053956 -0.000023489 0.000010551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028510 -0.000013933 -0.000006121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024745 -0.000019291 -0.000002264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016812 -0.000001668 -0.000026501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011538 -0.000011043 -0.000010502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000048221 0.000037342 0.000003644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007147 0.000003958 0.000019053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001469 -0.000004893 -0.000004897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010553 0.000012994 -0.000002692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015100 0.000021920 -0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015898 0.000006866 -0.000007020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005699 -0.000003624 0.000003813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001194 0.000007964 -0.000007419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000581 -0.000002196 0.000003172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001082 -0.000005055 -0.000003232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004718 0.000001362 0.000006862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005346 -0.000007237 -0.000001911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003699 -0.000003242 0.000002995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002987 0.000004020 -0.000005899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003798 -0.000001140 -0.000011439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001796 -0.000008871 -0.000007510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001486 -0.000001501 -0.000000901</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.77511324"
                        y3="-1.2081361"
                        z3="-0.47898535"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.7622612"
                        y3="1.81513993"
                        z3="0.11904089"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.97115311"
                        y3="0.88430641"
                        z3="-0.0098366"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.44332585"
                        y3="1.16899317"
                        z3="-0.25315843"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.95482926"
                        y3="0.50283897"
                        z3="0.29528656"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63545498"
                        y3="1.0978852"
                        z3="0.57950773"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.19804837"
                        y3="1.35822576"
                        z3="-0.53868866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.90008879"
                        y3="-0.46481615"
                        z3="0.42360545"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.28715464"
                        y3="-0.11888301"
                        z3="-0.9468003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.96044058"
                        y3="0.53846378"
                        z3="1.29770983"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.54344269"
                        y3="-0.62386066"
                        z3="-0.14884987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.33232251"
                        y3="0.5192703"
                        z3="-0.6301376"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.02094272"
                        y3="-1.32057906"
                        z3="0.34143512"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5556625"
                        y3="-0.67304627"
                        z3="-1.16833621"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.24373666"
                        y3="-0.0134427"
                        z3="1.09327288"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.2235017"
                        y3="-0.81127962"
                        z3="-0.18514272"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.83028349"
                        y3="-1.1816371"
                        z3="0.53699465"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.93715775"
                        y3="2.70422454"
                        z3="-0.52121222"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.69681312"
                        y3="2.19208039"
                        z3="1.16030599"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.39318231"
                        y3="0.74415511"
                        z3="-1.26623785"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52752356"
                        y3="1.53240336"
                        z3="1.58626197"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.27498684"
                        y3="2.39563737"
                        z3="-0.88625734"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.95622462"
                        y3="-0.85086429"
                        z3="0.82536076"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.54311019"
                        y3="-0.16963496"
                        z3="-1.74914899"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.73370304"
                        y3="1.0099509"
                        z3="2.26235299"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.81204775"
                        y3="-1.15036537"
                        z3="-2.11919097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.98708328"
                        y3="0.03738925"
                        z3="1.89436924"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.27556949"
                        y3="0.89194647"
                        z3="-1.04015967"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.95959846"
                        y3="-2.35978666"
                        z3="0.67795349"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.52566137"
                        y3="-1.73275885"
                        z3="1.44807627"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.1037774"
                        y3="-0.14265473"
                        z3="0.80580848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.69072346"
                        y3="-1.68311993"
                        z3="0.07049856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.6235999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,3,7,8,9,10,11,13,14,15,16,4,6,17,12,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s4;s4;s6;s6;s2;s8;s9;s10s12;s11s12;s1s13s14;s2;s3;s3;s5;s7;s8;s9;s10;s11;s15;s16;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15ClO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.68017"
                        y3="-1.90915"
                        z3="-0.3006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.77511"
                        y3="-1.20814"
                        z3="-0.47899"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.76226"
                        y3="1.81514"
                        z3="0.11904"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.97115"
                        y3="0.88431"
                        z3="-0.00984"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.44333"
                        y3="1.16899"
                        z3="-0.25316"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.95483"
                        y3="0.50284"
                        z3="0.29529"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63546"
                        y3="1.09788"
                        z3="0.57951"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.19805"
                        y3="1.35823"
                        z3="-0.53869"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.90009"
                        y3="-0.46482"
                        z3="0.42361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.28716"
                        y3="-0.11888"
                        z3="-0.9468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.96044"
                        y3="0.53846"
                        z3="1.29771"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.54344"
                        y3="-0.62386"
                        z3="-0.14885"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.33232"
                        y3="0.51927"
                        z3="-0.63014"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.02094"
                        y3="-1.32058"
                        z3="0.34144"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.55566"
                        y3="-0.67305"
                        z3="-1.16834"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.24374"
                        y3="-0.01344"
                        z3="1.09327"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.2235"
                        y3="-0.81128"
                        z3="-0.18514"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.83028"
                        y3="-1.18164"
                        z3="0.5370"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.93716"
                        y3="2.70423"
                        z3="-0.52121"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.69681"
                        y3="2.19208"
                        z3="1.16031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.39318"
                        y3="0.74416"
                        z3="-1.26624"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52752"
                        y3="1.5324"
                        z3="1.58626"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.27499"
                        y3="2.39564"
                        z3="-0.88626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.95623"
                        y3="-0.85086"
                        z3="0.82536"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.54311"
                        y3="-0.16964"
                        z3="-1.74915"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.7337"
                        y3="1.00995"
                        z3="2.26235"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.81205"
                        y3="-1.15037"
                        z3="-2.11919"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.98708"
                        y3="0.03739"
                        z3="1.89437"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.27557"
                        y3="0.89195"
                        z3="-1.04016"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.9596"
                        y3="-2.35979"
                        z3="0.67795"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.52566"
                        y3="-1.73276"
                        z3="1.44808"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.10378"
                        y3="-0.14266"
                        z3="0.80581"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.69072"
                        y3="-1.68312"
                        z3="0.0705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C16H15ClO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.6235999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,3,7,8,9,10,11,13,14,15,16,4,6,17,12,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s4;s4;s6;s6;s2;s8;s9;s10s12;s11s12;s1s13s14;s2;s3;s3;s5;s7;s8;s9;s10;s11;s15;s16;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20585.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=000244777-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">000244777</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000104 0.000035 0.055679 0.015915</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.274519e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1187.8424622093</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-6.68017"
                                 y3="-1.909145"
                                 z3="-0.300598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.775113"
                                 y3="-1.208136"
                                 z3="-0.478985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.762261"
                                 y3="1.81514"
                                 z3="0.119041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.971153"
                                 y3="0.884306"
                                 z3="-0.009837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.443326"
                                 y3="1.168993"
                                 z3="-0.253158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.954829"
                                 y3="0.502839"
                                 z3="0.295287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.635455"
                                 y3="1.097885"
                                 z3="0.579508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.198048"
                                 y3="1.358226"
                                 z3="-0.538689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.900089"
                                 y3="-0.464816"
                                 z3="0.423605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.287155"
                                 y3="-0.118883"
                                 z3="-0.9468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.960441"
                                 y3="0.538464"
                                 z3="1.29771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.543443"
                                 y3="-0.623861"
                                 z3="-0.14885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.332323"
                                 y3="0.51927"
                                 z3="-0.630138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.020943"
                                 y3="-1.320579"
                                 z3="0.341435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.555662"
                                 y3="-0.673046"
                                 z3="-1.168336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.243737"
                                 y3="-0.013443"
                                 z3="1.093273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.223502"
                                 y3="-0.81128"
                                 z3="-0.185143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.830283"
                                 y3="-1.181637"
                                 z3="0.536995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.937158"
                                 y3="2.704225"
                                 z3="-0.521212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.696813"
                                 y3="2.19208"
                                 z3="1.160306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.393182"
                                 y3="0.744155"
                                 z3="-1.266238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.527524"
                                 y3="1.532403"
                                 z3="1.586262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.274987"
                                 y3="2.395637"
                                 z3="-0.886257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.956225"
                                 y3="-0.850864"
                                 z3="0.825361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.54311"
                                 y3="-0.169635"
                                 z3="-1.749149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.733703"
                                 y3="1.009951"
                                 z3="2.262353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.812048"
                                 y3="-1.150365"
                                 z3="-2.119191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.987083"
                                 y3="0.037389"
                                 z3="1.894369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.275569"
                                 y3="0.891946"
                                 z3="-1.04016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.959598"
                                 y3="-2.359787"
                                 z3="0.677953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.525661"
                                 y3="-1.732759"
                                 z3="1.448076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.103777"
                                 y3="-0.142655"
                                 z3="0.805808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.690723"
                                 y3="-1.68312"
                                 z3="0.070499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.6235999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,3,7,8,9,10,11,13,14,15,16,4,6,17,12,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s4;s4;s6;s6;s2;s8;s9;s10s12;s11s12;s1s13s14;s2;s3;s3;s5;s7;s8;s9;s10;s11;s15;s16;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 12.476270 0.000000 6.183221 8.143085 0.000000 4.652388 9.005309 1.531170 0.000000 6.955243 6.661135 1.515133 2.555418 0.000000 8.985319 4.256936 3.945878 4.950143 2.548666 0.000000 7.958341 5.731860 2.544706 3.660678 1.364609 1.474995 0.000000 4.110150 10.298239 2.564067 1.417588 3.770315 6.267783 4.967987 0.000000 4.110908 8.753646 2.566245 1.418821 3.027049 4.952075 3.868645 2.436019 0.000000 9.167090 3.683907 4.612400 5.434528 3.097627 1.428201 2.557001 6.663802 5.376354 0.000000 10.074064 3.758941 5.032204 6.083839 3.793203 1.420344 2.496863 7.435613 6.009696 2.433772 0.000000 11.297985 1.402632 6.766269 7.665706 5.300290 2.857907 4.332122 8.971862 7.467206 2.445928 2.439145 0.000000 2.796871 11.241971 3.871161 2.468430 4.946367 7.345697 6.116569 1.413786 2.827466 7.652709 8.513924 9.953348 0.000000 2.798232 9.830994 3.870896 2.467178 4.398960 6.247946 5.252398 2.825240 1.412585 6.549483 7.287676 8.606655 2.459414 0.000000 10.346650 2.384846 6.010717 6.809316 4.496950 2.467299 3.836504 8.040058 6.652395 1.401886 2.811304 1.420381 8.983738 7.752654 0.000000 11.174449 2.498880 6.353334 7.353737 5.017927 2.478392 3.810342 8.706808 7.189328 2.828644 1.411823 1.416087 9.744478 8.401119 2.454261 0.000000 1.827709 11.009694 4.355548 2.824681 5.174571 7.313423 6.209427 2.425553 2.426697 7.580864 8.426006 9.768810 1.407205 1.408126 8.835129 9.586423 0.000000 13.555927 1.465026 9.109729 10.031714 7.684738 5.163907 6.601055 11.368029 9.757399 4.896030 4.302687 2.451762 12.336299 10.853877 3.726924 2.892117 12.081075 0.000000 6.620273 8.647975 1.109498 2.154705 2.158778 4.545364 3.226492 2.631282 3.444232 5.098616 5.655570 7.294724 4.038940 4.613607 6.480417 6.942315 4.824083 9.648199 0.000000 6.617260 8.371286 1.109324 2.168744 2.148445 4.115371 2.640845 3.136570 3.008272 5.064824 4.944021 6.970237 4.384167 4.290793 6.420281 6.337110 4.823685 9.191401 1.774137 0.000000 6.891929 6.517597 2.222697 2.871258 1.099697 2.830150 2.142428 3.922170 3.256035 2.833916 4.226455 5.243118 4.985009 4.473074 4.196595 5.257591 5.188462 7.690174 2.603997 3.111922 0.000000 8.207030 6.270007 2.734190 3.899782 2.111417 2.182617 1.101821 5.184283 4.133907 3.498493 2.643910 4.877263 6.346391 5.511593 4.649886 4.054987 6.457943 6.942027 3.448082 2.358874 3.099321 0.000000 4.965788 10.684454 2.767922 2.179958 4.072726 6.617351 5.286309 1.096788 3.433406 7.027673 7.782687 9.350179 2.168942 3.921993 8.415191 9.071431 3.416952 11.753704 2.386195 3.298005 4.235586 5.470159 0.000000 4.970251 7.848729 2.764794 2.176798 2.744429 4.172509 3.251903 3.430231 1.096048 4.656461 5.130979 6.576192 3.923491 2.172067 5.864072 6.261995 3.420202 8.797459 3.801615 3.072294 3.059735 3.525328 4.341205 0.000000 8.529158 4.538904 4.284267 4.951219 2.824153 2.191222 2.802336 6.063041 4.954797 1.095419 3.434178 3.430638 6.999882 6.054246 2.154329 3.923920 6.974587 5.848487 4.677517 4.953759 2.194867 3.879860 6.416810 4.397445 0.000000 10.183852 4.656718 5.045375 6.141988 4.055441 2.175582 2.691160 7.484404 6.107008 3.431084 1.097382 3.429052 8.583009 7.399090 3.908673 2.166630 8.521985 4.955995 5.695238 4.716080 4.722183 2.365857 7.807407 5.246237 4.347538 0.000000 10.675658 2.558757 6.699017 7.389254 5.193237 3.465840 4.735858 8.541233 7.210310 2.182603 3.905456 2.166654 9.414058 8.212150 1.094391 3.434949 9.246442 4.020702 7.103856 7.230117 4.690490 5.631672 8.915963 6.483291 2.499368 5.002771 0.000000 12.030448 2.793767 7.201794 8.226590 5.948255 3.459519 4.667995 9.593280 8.038833 3.922534 2.171257 2.192900 10.634636 9.241224 3.454540 1.094030 10.454695 2.593429 7.803343 7.060879 6.279825 4.713562 9.953851 7.081052 5.017871 2.481735 4.347428 0.000000 2.925195 12.245170 4.750367 3.461328 5.891620 8.347112 7.101267 2.187461 3.921387 8.622687 9.533859 10.960982 1.093946 3.447812 9.955839 10.771586 2.176896 13.362280 4.730272 5.243797 5.888585 7.320543 2.507409 5.017399 7.922207 9.596223 10.348689 11.670007 0.000000 2.926116 9.870633 4.750862 3.460378 5.067882 6.581908 5.751495 3.919272 2.185902 6.832525 7.528008 8.717726 3.447382 1.094057 7.920417 8.542396 2.177214 10.854927 5.583232 5.106109 5.112109 6.009029 5.016002 2.512386 6.400577 7.659356 8.347766 9.341800 4.346194 0.000000 13.322273 2.133569 9.112825 9.958113 7.738291 5.217214 6.592532 11.335756 9.565667 5.128836 4.229877 2.776511 12.247546 10.612512 4.097499 2.879081 11.897872 1.107519 9.756240 9.115715 7.834092 6.830668 11.796049 8.550316 6.123024 4.750205 4.519765 2.387430 13.302326 10.532184 0.000000 13.940653 2.133375 9.105561 10.159928 7.733084 5.214303 6.590094 11.480051 10.016347 5.125627 4.227662 2.774570 12.536214 11.196542 4.094836 2.877353 12.385106 1.107494 9.571009 9.111918 7.828423 6.830961 11.780589 9.087661 6.119604 4.748428 4.517364 2.387001 13.545660 11.284072 1.809739 0.000000 14.377460 2.048684 10.079637 10.966938 8.625663 6.142428 7.600650 12.286732 10.666501 5.716667 5.368151 3.327990 13.226532 11.720408 4.433248 3.964291 12.946145 1.099755 10.596934 10.214239 8.545645 7.996783 12.677928 9.712161 6.587481 6.052182 4.485832 3.687319 14.245064 11.685754 1.804869 1.805053 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15ClO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.323366"
                                 y3="-1.668673"
                                 z3="-0.136001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.122891"
                                 y3="-1.18135"
                                 z3="0.578493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.352412"
                                 y3="2.004008"
                                 z3="0.046348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.575497"
                                 y3="1.083083"
                                 z3="0.025346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.05587"
                                 y3="1.300353"
                                 z3="0.392003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.354073"
                                 y3="0.663278"
                                 z3="-0.139042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.053163"
                                 y3="1.306335"
                                 z3="-0.403086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.81647"
                                 y3="1.513539"
                                 z3="0.558497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.502698"
                                 y3="-0.210088"
                                 z3="-0.553844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.631742"
                                 y3="-0.098304"
                                 z3="1.03682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.397668"
                                 y3="0.795391"
                                 z3="-1.093418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.911255"
                                 y3="-0.545198"
                                 z3="0.270878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.962555"
                                 y3="0.686954"
                                 z3="0.513386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.635202"
                                 y3="-1.052541"
                                 z3="-0.60956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.884675"
                                 y3="-0.692962"
                                 z3="1.241332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.666058"
                                 y3="0.20466"
                                 z3="-0.905087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.851383"
                                 y3="-0.587047"
                                 z3="-0.073801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.216424"
                                 y3="-1.057543"
                                 z3="-0.388543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.541931"
                                 y3="2.818548"
                                 z3="0.775452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.243001"
                                 y3="2.493887"
                                 z3="-0.942918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.049228"
                                 y3="0.764274"
                                 z3="1.352164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.988643"
                                 y3="1.852204"
                                 z3="-1.358007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.895272"
                                 y3="2.506671"
                                 z3="1.017217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.548434"
                                 y3="-0.563132"
                                 z3="-0.961351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.857003"
                                 y3="-0.227069"
                                 z3="1.800457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.213228"
                                 y3="1.375094"
                                 z3="-2.006749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.099203"
                                 y3="-1.27737"
                                 z3="2.141409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.440051"
                                 y3="0.333375"
                                 z3="-1.667496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.916664"
                                 y3="1.025777"
                                 z3="0.927624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.572424"
                                 y3="-2.048456"
                                 z3="-1.058084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.940886"
                                 y3="-1.498729"
                                 z3="-1.366313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.5114"
                                 y3="0.00069"
                                 z3="-0.528808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.052811"
                                 y3="-1.621025"
                                 z3="0.050098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.6235999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,3,7,8,9,10,11,13,14,15,16,4,6,17,12,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s4;s4;s6;s6;s2;s8;s9;s10s12;s11s12;s1s13s14;s2;s3;s3;s5;s7;s8;s9;s10;s11;s15;s16;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1041357 0.0980638 0.0937191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8192 LenP2D= 26254.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 6.47D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.67007693927</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.74943767305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079360733777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.89417127271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144733599662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.55578925506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.338382017648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.90140762166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345618366603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94050422973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039096608061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94058156829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077338561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060096228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019393994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060349606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002533784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060276416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000731909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060300000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060289924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060322027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060323105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060323154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060323157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.94060323159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1152.94060323</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.148035593124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.079613412665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590794754100e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   939524096 MDV=   654435677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435677 LenY=   654387712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523544 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=290185798.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 7.32D+02 1.99D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.73D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 7.83D-01 9.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 5.93D-04 3.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 8.61D-08 2.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.17D-11 2.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 2.34D-15 4.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 203.57 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">332.850 16.450 151.540 22.913 -1.208 126.326</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">545.058 46.313 291.075 61.809 -5.827 250.342</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">PT1935.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T01:38:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.69855 -18.79654 -9.96742 -9.96489 -9.95449 -9.92336 -9.91979 -9.91894 -9.91588 -9.91417 -9.91306 -9.91121 -9.91043 -9.90995 -9.90875 -9.90640 -9.90615 -9.90549 -9.17757 -7.00327 -6.98963 -6.98932 -0.97176 -0.80711 -0.78177 -0.76455 -0.72971 -0.69988 -0.68771 -0.68311 -0.66635 -0.63986 -0.60440 -0.56271 -0.55826 -0.54396 -0.52623 -0.50054 -0.48291 -0.45982 -0.43899 -0.43415 -0.42447 -0.41618 -0.41275 -0.40427 -0.38760 -0.38687 -0.38024 -0.37560 -0.36851 -0.35697 -0.34697 -0.34301 -0.33547 -0.32204 -0.31740 -0.30646 -0.30481 -0.29499 -0.28218 -0.28073 -0.26490 -0.23994 -0.23676 -0.23004 -0.21490 -0.18174</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.06142 -0.04815 -0.04257 -0.04047 -0.01122 0.01959 0.04027 0.08259 0.08658 0.08793 0.09975 0.10181 0.10758 0.11024 0.11617 0.13988 0.14485 0.14653 0.15047 0.15397 0.15526 0.16401 0.16477 0.17275 0.18065 0.18573 0.19939 0.20333 0.21150 0.21798 0.22259 0.22776 0.24920 0.26459 0.26756 0.27406 0.27610 0.29135 0.29350 0.29612 0.29800 0.30586 0.31449 0.31784 0.32683 0.33131 0.34042 0.34183 0.34814 0.35069 0.35826 0.36575 0.36968 0.38670 0.38780 0.39143 0.39651 0.39935 0.40036 0.40283 0.41252 0.41451 0.42538 0.42579 0.43467 0.43583 0.44296 0.45175 0.45916 0.47261 0.48211 0.49774 0.50724 0.51670 0.52000 0.54347 0.56146 0.59410 0.60190 0.60961 0.61908 0.63334 0.64692 0.65362 0.67821 0.68914 0.69314 0.72008 0.72886 0.74098 0.74876 0.77175 0.77819 0.79129 0.81729 0.83696 0.86117 0.88880 0.90822 0.91757 0.94617 0.95232 0.96068 0.97566 0.98232 1.00366 1.01697 1.03643 1.04090 1.04407 1.05872 1.07077 1.07889 1.10091 1.12173 1.14831 1.17775 1.19580 1.22057 1.25820 1.32566 1.33794 1.34814 1.37105 1.43595 1.45458 1.48547 1.77801 5.87907 5.90979 5.91453 8.80381 22.26182 22.32464 22.48845 22.50841 22.51285 22.55675 22.56573 22.57363 22.61586 22.63548 22.67849 22.69511 22.72573 22.74987 22.76997 22.78333 41.55284 217.70445</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.066043 -0.263186 -0.628942 0.512792 -0.165440 0.517630 -0.352990 -0.440776 -0.365696 -0.383135 -0.413915 0.318986 -0.202261 -0.215609 -0.360329 -0.369896 -0.110657 -0.536974 0.216018 0.226235 0.233419 0.223875 0.236656 0.250747 0.226887 0.226136 0.249481 0.239932 0.253846 0.253559 0.221756 0.221767 0.246126</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.066043 -0.263186 -0.186689 0.512792 0.067979 0.517630 -0.129114 -0.204120 -0.114949 -0.156248 -0.187779 0.318986 0.051585 0.037950 -0.110847 -0.129964 -0.110657 0.152675</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.36400334e+00 6.69564138e-01 -4.86523369e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.32849975e+02 1.64499414e+01 1.51539910e+02 2.29133773e+01 -1.20772666e+00 1.26325889e+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">-9.0981 0.0009 0.0017 0.0019 2.1335 4.2204 19.0050 23.0961 29.0985</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">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="93">18.0796 23.0369 29.0931 57.6957 86.5257 108.5490 129.1263 182.1272 185.4862 200.8927 239.5472 245.5845 277.6523 316.8050 362.5820 368.1879 389.6424 409.7514 417.7943 439.2514 463.2169 504.7692 523.4989 574.3177 626.7513 630.6744 634.6585 707.4296 730.2273 733.1495 784.4776 803.0311 816.8447 828.8457 832.7427 837.1822 870.3700 929.8962 941.0060 956.3726 965.0030 970.3158 986.3711 987.0318 999.7923 1000.6104 1070.9757 1080.9445 1105.1728 1112.2033 1114.2277 1156.9442 1177.8056 1180.7849 1182.7716 1200.5733 1221.6936 1239.3864 1265.1651 1294.9872 1298.2766 1313.3968 1327.1241 1375.9281 1382.8038 1396.3529 1427.3596 1436.1037 1452.7863 1466.7962 1472.5045 1476.9502 1502.3529 1574.8075 1586.5631 1599.7131 1621.5636 1662.4844 2958.9860 2959.3368 3008.1957 3047.2230 3069.7455 3097.1530 3120.2831 3126.1363 3126.4350 3136.6091 3138.4536 3161.6461 3166.0143 3167.7172 3169.2289</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">4.5236 4.4355 4.6816 4.5451 6.7059 3.3895 3.0606 4.3139 3.0389 2.9299 2.6792 1.7072 4.0765 4.5742 3.5347 5.7686 3.9077 2.8908 2.9616 4.7912 3.3753 3.0700 2.6924 4.0000 6.6895 5.1035 6.6315 3.4104 3.2696 4.5845 3.3628 1.6174 1.3884 2.0044 1.3240 1.8601 2.2436 1.7446 1.4208 1.5388 1.3550 1.3732 1.1409 8.6859 3.5075 3.0008 2.8385 2.9969 1.3599 1.2601 1.3799 1.3330 1.2661 1.1513 1.1224 2.6048 1.8816 3.5668 1.4364 1.2998 1.3261 1.3362 1.7647 6.4140 3.5467 2.6603 3.7083 1.1723 1.1199 1.0502 1.0736 2.3040 2.5179 6.9429 7.4212 6.2215 6.3042 6.0904 1.0503 1.0416 1.0999 1.1040 1.0901 1.0888 1.0892 1.0993 1.0898 1.0892 1.0877 1.0937 1.0952 1.0962 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0009 0.0014 0.0023 0.0089 0.0296 0.0235 0.0301 0.0843 0.0616 0.0697 0.0906 0.0607 0.1852 0.2705 0.2738 0.4607 0.3495 0.2860 0.3046 0.5447 0.4267 0.4609 0.4347 0.7773 1.5482 1.1960 1.5738 1.0056 1.0272 1.4519 1.2193 0.6145 0.5458 0.8113 0.5410 0.7681 1.0014 0.8888 0.7413 0.8292 0.7434 0.7617 0.6540 4.9857 2.0657 1.7702 1.9182 2.0632 0.9786 0.9184 1.0094 1.0513 1.0348 0.9457 0.9251 2.2121 1.6546 3.2280 1.3546 1.2843 1.3170 1.3581 1.8313 7.1544 3.9957 3.0561 4.4514 1.4245 1.3926 1.3313 1.3715 2.9612 3.3483 10.1449 11.0063 9.3805 9.7667 9.9177 5.4182 5.3744 5.8643 6.0398 6.0524 6.1537 6.2482 6.3297 6.2762 6.3136 6.3126 6.4412 6.4679 6.4807 6.4862</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.5823 0.0519 0.1552 1.1043 0.1565 4.8142 0.2746 1.5060 0.9393 2.3277 3.1928 1.3506 0.7643 0.6717 2.4680 10.1160 3.2618 0.3631 0.0778 2.8735 8.4144 30.6451 12.7052 5.4172 0.8926 29.2648 1.0448 2.6203 3.5425 9.1462 7.5832 25.8073 12.7287 33.0663 17.1429 56.6649 3.4714 21.0819 4.9704 6.6999 3.5594 1.3294 52.4480 53.1486 51.0722 10.2789 32.0661 3.0607 10.9367 0.2203 13.3387 1.1985 108.0975 0.8545 0.4930 2.0722 32.6516 211.7573 2.6012 0.1224 2.4122 5.0464 4.2487 2.1008 3.2759 4.6052 18.0095 9.4878 26.8103 13.9966 59.7311 87.6601 125.2408 10.6597 2.0429 3.2539 89.7166 0.6128 61.5838 56.2306 14.6609 48.8435 18.3553 29.2133 24.2938 20.6537 12.0357 6.8694 9.3880 20.1291 7.9374 6.2565 1.7722</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.11 0.08 0.05 -0.07 0.04 0.00 -0.02 -0.09 -0.04 0.01 -0.05 -0.02 -0.01 -0.12 -0.05 -0.03 -0.06 -0.03 -0.02 -0.07 -0.03 0.00 0.02 -0.05 0.05 -0.08 0.04 0.01 -0.17 -0.09 -0.08 0.08 0.04 -0.06 0.01 0.00 0.03 0.06 -0.04 0.08 -0.04 0.06 -0.01 -0.14 -0.08 -0.09 0.12 0.06 0.07 0.03 0.02 -0.13 0.20 0.09 -0.05 -0.08 -0.04 -0.02 -0.10 -0.04 0.01 -0.15 -0.07 -0.04 -0.02 -0.01 -0.03 0.04 -0.10 0.06 -0.13 0.06 0.05 -0.28 -0.15 -0.10 0.16 0.09 0.02 -0.22 -0.13 -0.13 0.23 0.11 0.03 0.11 -0.06 0.11 -0.06 0.10 -0.21 0.29 0.02 -0.08 0.23 0.22 -0.13 0.20 0.08 -0.05 -0.04 0.10 0.06 -0.05 0.05 0.00 0.05 -0.10 0.00 0.04 -0.08 0.01 0.04 -0.09 0.01 0.01 -0.04 0.00 0.03 -0.07 -0.05 -0.04 0.11 0.04 0.10 -0.22 0.08 -0.06 -0.07 -0.04 0.06 0.02 0.04 -0.03 0.02 -0.07 -0.07 0.17 0.02 0.08 -0.17 0.09 -0.08 -0.04 -0.03 0.05 0.06 -0.03 -0.01 0.02 0.01 0.00 0.12 0.00 0.06 -0.12 0.00 0.03 -0.11 0.03 0.04 -0.09 -0.03 0.04 -0.06 -0.08 -0.09 0.22 0.07 0.16 -0.36 0.12 -0.11 -0.13 -0.09 0.12 0.05 0.15 -0.14 -0.07 -0.07 0.09 0.11 -0.11 -0.14 0.32 0.05 0.13 -0.28 -0.05 0.07 0.08 -0.01 0.01 0.20 0.03 -0.03 0.13 0.10 0.07 -0.04 -0.10 0.12 0.05 -0.01 -0.08 0.00 0.01 -0.05 0.01 -0.01 -0.09 0.00 -0.02 -0.06 -0.01 0.00 -0.10 -0.01 -0.04 -0.08 0.15 0.08 0.01 -0.13 -0.08 0.08 0.07 0.03 -0.14 -0.07 -0.06 0.05 0.02 -0.02 -0.04 0.14 0.11 0.05 -0.15 -0.11 0.13 0.08 0.00 -0.09 -0.05 0.06 0.02 -0.01 -0.06 0.05 0.00 -0.03 -0.07 0.01 -0.02 -0.08 0.00 -0.01 -0.08 0.00 0.02 -0.12 -0.03 -0.10 -0.13 0.26 0.12 0.03 -0.24 -0.12 0.15 0.12 0.08 -0.25 -0.12 -0.16 0.24 0.14 0.04 -0.16 -0.10 -0.06 -0.07 0.25 0.17 0.09 -0.26 -0.04 -0.07 0.06 -0.01 0.05 -0.13 -0.10 0.14 0.03 0.08 0.01 0.04 0.00 -0.06 -0.03 0.01 -0.08 -0.07 0.02 -0.07 -0.06 0.00 -0.07 -0.06 -0.09 0.14 0.07 -0.07 0.11 0.05 0.00 -0.04 -0.03 0.06 -0.07 -0.06 -0.07 0.11 0.05 -0.10 0.17 0.09 -0.05 0.05 0.03 0.02 -0.02 -0.01 0.08 -0.05 -0.03 -0.05 0.07 0.03 -0.08 0.12 0.07 0.06 -0.02 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                        inline="InChI=1S/C16H15ClO/c1-18-16-11-7-14(8-12-16)4-2-3-13-5-9-15(17)10-6-13/h2,4-12H,3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,5,3,7,8,9,10,11,13,14,15,16,4,6,17,12,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3;;s5s6;s4;s4;s6;s6;s2;s8;s9;s10s12;s11s12;s1s13s14;s2;s3;s3;s5;s7;s8;s9;s10;s11;s15;s16;s13;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
