<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158071</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.4629"
                        y3="2.8861"
                        z3="0.3940"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7840"
                        y3="-0.9138"
                        z3="2.0799"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3356"
                        y3="-2.2095"
                        z3="-0.2197"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.2312"
                        y3="2.5278"
                        z3="-0.6567"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.0939"
                        y3="-0.0755"
                        z3="0.5703"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.0772"
                        y3="-0.2577"
                        z3="-0.4826"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7403"
                        y3="-0.0602"
                        z3="0.0281"/>
                  <atom elementType="C" id="a8" x3="0.7013" y3="0.1489" z3="1.1300"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.8137"
                        y3="-1.5962"
                        z3="-1.1778"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.9398"
                        y3="0.8949"
                        z3="-1.4801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.4753"
                        y3="-0.2560"
                        z3="0.1422"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7037"
                        y3="0.1860"
                        z3="0.5750"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3715"
                        y3="-1.0217"
                        z3="0.4342"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3038"
                        y3="1.3837"
                        z3="0.2175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6697"
                        y3="-1.0312"
                        z3="-0.0757"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6021"
                        y3="1.3742"
                        z3="-0.2925"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.2851"
                        y3="0.1668"
                        z3="-0.4391"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.6598"
                        y3="-2.1466"
                        z3="-0.7471"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.1803"
                        y3="-0.8216"
                        z3="1.2593"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.5954"
                        y3="0.7432"
                        z3="-0.6993"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.4997"
                        y3="-1.0115"
                        z3="-0.4577"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.9180"
                        y3="1.0585"
                        z3="1.6999"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9364"
                        y3="-1.5871"
                        z3="-1.8332"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6617"
                        y3="-1.8574"
                        z3="-1.8236"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.7027"
                        y3="-2.4165"
                        z3="-0.4585"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9034"
                        y3="1.8687"
                        z3="-0.9769"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.0685"
                        y3="0.8085"
                        z3="-2.1379"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.8103"
                        y3="0.9195"
                        z3="-2.1479"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.5912"
                        y3="-1.0695"
                        z3="0.8682"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.2508"
                        y3="-0.3839"
                        z3="-0.6217"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6782"
                        y3="0.6873"
                        z3="0.6631"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.9071"
                        y3="-1.9691"
                        z3="0.6940"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.6289"
                        y3="-0.8234"
                        z3="2.5517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2913"
                        y3="0.2237"
                        z3="-0.8410"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.6243"
                        y3="3.2704"
                        z3="-0.4930"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.3306"
                        y3="-1.5882"
                        z3="-0.0855"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.0384"
                        y3="-3.1730"
                        z3="-0.7928"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.6673"
                        y3="-1.7578"
                        z3="-1.7710"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</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/C13H20ClNO3/c1-13(2,3)15-7-11(17)9-5-8(18-4)6-10(16)12(9)14/h5-6,11,15-17H,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,18,13,17,7,15,12,16,8,14,6,1,5,4,2,3/E:(1,2,3)/CRV:5.3,6.3,8.3,9.3,10.3,12.3/rA:38ClOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s6;s6;s8;s12;s1s12;s3s13;s4s14;s15s16;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s2;s17;s4;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-19498.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=000158071.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000158071</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">14 8 33 15 18 16 35 6 7 19 9 10 11 8 20 21 12 22 23 24 25 26 27 28 29 30 31 13 14 15 32 16 17 17 34 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7307 1.4278 0.9719 1.3611 1.4267 1.3635 0.9729 1.4521 1.4582 1.0192 1.5311 1.5305 1.5314 1.5289 1.0934 1.0949 1.5111 1.095 1.0951 1.0974 1.0966 1.0967 1.0951 1.0974 1.0965 1.096 1.0965 1.3872 1.3865 1.3948 1.0866 1.3949 1.395 1.3949 1.085 1.0952 1.095 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 15 16 6 6 7 5 5 5 9 9 10 5 5 5 8 8 20 2 2 2 7 7 12 6 6 6 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 8 8 13 12 12 15 1 1 12 3 3 13 4 4 14 15 15 16 3 3 3 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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="66">33 18 35 7 19 19 9 10 11 10 11 11 8 20 21 20 21 21 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 12 16 16 13 17 17 14 17 17 16 34 34 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">107.7032 117.0662 108.2408 111.1172 109.9316 109.7377 108.8064 108.499 108.7989 110.3026 110.0808 110.3067 111.3632 112.2145 111.0896 106.7932 106.8143 108.3064 109.7762 108.4506 105.1029 111.7476 110.7454 110.7781 113.7244 110.0155 111.9327 105.5937 108.5225 106.6281 111.8776 113.7966 110.0155 108.6167 106.596 105.5069 111.4583 111.1913 111.3288 107.4639 107.7072 107.4912 117.6135 121.2204 121.166 119.4131 121.9415 118.6369 120.8822 119.6966 119.4211 119.996 120.0047 119.9994 121.4207 118.5765 120.0028 119.9976 123.4116 116.5908 111.57 107.1586 111.566 106.9399 112.3052 106.9402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">33 33 33 18 18 15 15 15 35 35 7 7 7 19 19 19 6 6 6 19 19 19 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 5 5 5 20 20 20 21 21 21 2 2 7 7 22 22 8 8 14 14 8 8 13 13 12 12 32 32 1 1 12 12 3 3 13 13 4 4 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">8 8 8 15 15 18 18 18 16 16 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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="88">7 12 22 13 17 36 37 38 14 17 9 10 11 9 10 11 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 12 22 2 12 22 2 12 22 13 14 13 14 13 14 15 32 15 32 1 16 1 16 3 17 3 17 4 17 4 17 16 34 16 34 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">68.3267 -169.3269 -50.8116 -179.9993 -0.0532 -63.2353 -179.9767 63.2837 0.005 179.9984 -60.447 59.5833 179.6143 61.2307 -178.739 -58.708 -179.2884 -59.6284 61.7801 58.9209 178.5808 -60.0107 73.9728 -167.8244 -49.4654 -44.9334 73.2695 -168.3716 -166.8869 -48.6841 69.6749 48.3555 -75.2209 166.6398 167.4489 43.8725 -74.2669 -70.7312 165.6924 47.5531 60.5404 -179.5763 -59.7454 -58.6044 61.2789 -178.8903 179.4445 -60.6722 59.1587 -60.4502 179.1836 55.1615 176.7231 56.3569 -67.6652 61.0052 -59.361 176.617 -33.7015 146.3801 87.4368 -92.4816 -148.5595 31.5221 -179.9352 -1.0085 -0.0167 178.9099 0.0103 179.9296 -179.9052 0.0141 179.956 0.0098 0.9937 -178.9524 -0.091 179.9158 179.9888 -0.0045 -179.9467 0.0429 -0.0005 179.989 -179.9956 0.0141 -0.0022 -179.9924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10149 LenP2D= 31938.</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= 228 RedAO= T EigKep= 2.91D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 18 out of a maximum of 202</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00227 0.00334 0.00360 0.00409 0.00599 0.00661 0.01022 0.01336 0.01579 0.01937 0.02153 0.02156 0.02160 0.02171 0.02177 0.02185 0.02202 0.02210 0.02256 0.02309 0.02939 0.04713 0.05142 0.05290 0.05433 0.05530 0.05536 0.05551 0.05589 0.05633 0.05696 0.06023 0.06300 0.06414 0.07931 0.08750 0.10030 0.10703 0.12811 0.13013 0.14042 0.15291 0.15524 0.15841 0.15899 0.15973 0.15994 0.15998 0.16000 0.16001 0.16011 0.16017 0.16029 0.16081 0.16128 0.16284 0.16661 0.17782 0.19548 0.20444 0.22287 0.23415 0.23595 0.24759 0.25024 0.25123 0.25418 0.25822 0.26692 0.28309 0.29219 0.29467 0.29942 0.31192 0.32342 0.33342 0.33978 0.34014 0.34041 0.34060 0.34077 0.34081 0.34139 0.34190 0.34214 0.34234 0.34251 0.34292 0.34318 0.34518 0.35109 0.35263 0.35672 0.37775 0.39959 0.41917 0.43086 0.43296 0.44258 0.44464 0.46510 0.46838 0.47618 0.49042 0.51789 0.52770 0.54033 0.55267</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.05462240D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00152405 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000065 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">3.49983 2.74579 1.92444 2.64827 2.76824 2.64031 1.87873 2.84689 2.80806 1.94322 2.94100 2.92355 2.92554 2.98458 2.09054 2.08841 2.87534 2.09781 2.08917 2.08910 2.09127 2.08673 2.08774 2.08736 2.09285 2.08746 2.08679 2.66192 2.67064 2.67787 2.06366 2.67057 2.67132 2.67013 2.06408 2.09264 2.07828 2.09304 1.77511 2.05105 1.91612 2.08989 1.91743 1.94896 1.94252 1.91420 1.85705 1.91944 1.91451 1.91514 1.89931 1.98457 1.89068 1.92364 1.87981 1.88278 1.87102 1.93005 1.92088 1.94136 1.90340 1.89703 1.94209 1.93454 1.93379 1.87881 1.88802 1.88440 1.93167 1.95044 1.91403 1.89484 1.89347 1.87773 1.94010 1.93027 1.92863 1.87916 1.88822 1.89589 2.09688 2.12837 2.05781 2.10310 2.07092 2.10865 2.11398 2.03530 2.13382 2.01022 2.16001 2.11295 2.15256 2.04670 2.08392 2.07474 2.15264 2.05578 1.94164 1.83490 1.94304 1.91565 1.91235 1.91490 0.45989 2.57896 -1.60802 3.11354 -0.02385 -1.05534 -3.12781 1.08307 -0.01224 3.12855 -1.16859 0.95940 3.02967 1.12104 -3.03416 -0.96388 -1.74345 0.40782 2.50062 2.26395 -1.86796 0.22484 1.03532 3.12549 -1.06597 -1.08961 1.00055 3.09228 3.08571 -1.10730 0.98442 0.95042 -1.16372 3.03882 3.09213 0.97800 -1.10265 -1.08357 3.08547 1.00483 1.02720 3.11366 -1.06957 -1.07588 1.01059 3.11054 3.09685 -1.09987 1.00009 -0.60291 -2.71485 1.47630 -2.79022 1.38103 -0.71101 1.44314 -0.66880 -2.76084 -0.31385 2.84436 1.76310 -1.36188 -2.42428 0.73393 -3.12110 0.05475 0.00454 -3.10279 -0.03291 3.12382 3.12494 -0.00152 -3.13958 -0.00207 -0.03300 3.10451 0.00963 -3.13114 3.13674 -0.00404 3.13361 0.00034 -0.00354 -3.13681 -3.13436 -0.00062 0.00647 3.14021</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">-0.00001 -0.00012 0.00029 -0.00001 -0.00004 0.00004 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00024 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00014 -0.00002 0.00000 0.00005 -0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00031 -0.00012 -0.00010 -0.00010 -0.00003 0.00004 0.00016 -0.00003 -0.00005 -0.00009 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00003 0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00005 -0.00007 -0.00006 0.00005 0.00006 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00006 -0.00007 -0.00009 0.00002 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00013 0.00003 0.00001 -0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00057 -0.00008 0.00000 -0.00011 -0.00010 -0.00014 -0.00008 0.00021 -0.00007 -0.00007 0.00007 -0.00006 0.00034 0.00006 -0.00016 -0.00002 -0.00013 -0.00010 0.00012 -0.00014 0.00007 -0.00017 0.00019 -0.00005 -0.00010 0.00008 -0.00004 0.00003 0.00002 0.00001 0.00001 0.00008 -0.00010 0.00003 0.00004 -0.00006 0.00003 -0.00002 -0.00006 0.00002 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00023 -0.00034 -0.00015 -0.00002 -0.00008 -0.00006 -0.00004 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00041 -0.00041 -0.00041 0.00029 0.00055 0.00035 0.00070 0.00096 0.00076 0.00025 0.00028 0.00032 0.00009 0.00012 0.00016 0.00016 0.00019 0.00023 -0.00082 -0.00091 -0.00082 -0.00082 -0.00092 -0.00083 -0.00082 -0.00091 -0.00083 -0.00004 -0.00001 -0.00002 0.00006 0.00008 0.00007 0.00014 0.00016 0.00016 -0.00017 0.00003 0.00008 -0.00046 -0.00026 -0.00021 -0.00025 -0.00005 0.00000 0.00042 0.00055 0.00036 0.00049 0.00045 0.00058 -0.00001 0.00019 -0.00013 0.00007 0.00022 -0.00001 0.00035 0.00012 0.00018 0.00005 -0.00003 -0.00016 -0.00022 -0.00023 0.00000 -0.00001 -0.00008 -0.00011 0.00006 0.00003 -0.00009 -0.00006 -0.00008 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">-0.00018 -0.00029 0.00077 -0.00009 -0.00018 -0.00004 0.00000 0.00027 0.00019 -0.00008 -0.00008 0.00004 0.00001 0.00055 -0.00007 -0.00010 0.00017 0.00009 -0.00004 0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00010 0.00002 0.00001 0.00016 0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00005 0.00000 0.00017 0.00011 0.00011 -0.00009 -0.00023 -0.00009 -0.00018 0.00007 0.00028 -0.00015 0.00006 0.00044 -0.00062 -0.00018 -0.00007 0.00047 0.00000 0.00056 0.00028 -0.00005 0.00000 -0.00044 -0.00035 0.00013 -0.00016 0.00016 -0.00005 -0.00007 -0.00002 -0.00006 -0.00010 0.00017 0.00005 -0.00017 0.00011 -0.00011 -0.00003 0.00023 -0.00002 0.00002 -0.00010 -0.00008 0.00006 0.00002 0.00008 -0.00011 0.00004 0.00013 -0.00001 -0.00011 0.00010 -0.00001 -0.00008 0.00006 -0.00009 0.00004 0.00006 -0.00006 -0.00001 0.00005 0.00007 0.00009 -0.00002 -0.00017 -0.00001 -0.00125 -0.00074 -0.00102 0.00026 -0.00005 0.00033 0.00029 0.00021 -0.00018 -0.00003 0.00031 0.00048 0.00050 -0.00003 0.00014 0.00016 0.00041 0.00021 -0.00030 0.00068 0.00049 -0.00002 -0.00047 -0.00055 -0.00058 -0.00038 -0.00046 -0.00048 -0.00054 -0.00062 -0.00065 0.00179 0.00184 0.00164 0.00174 0.00179 0.00160 0.00177 0.00182 0.00163 -0.00100 -0.00112 -0.00110 -0.00084 -0.00096 -0.00095 -0.00114 -0.00126 -0.00125 0.00123 0.00053 0.00124 0.00175 0.00105 0.00177 0.00151 0.00082 0.00153 -0.00134 -0.00125 -0.00046 -0.00037 -0.00123 -0.00114 0.00042 0.00000 0.00034 -0.00008 -0.00041 -0.00029 -0.00033 -0.00021 -0.00052 -0.00022 -0.00010 0.00021 0.00021 0.00006 0.00009 -0.00005 0.00029 0.00023 -0.00005 -0.00011 0.00004 0.00010 0.00018 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">-0.00011 -0.00037 0.00068 -0.00007 -0.00014 -0.00001 0.00001 0.00026 0.00019 -0.00004 -0.00010 0.00003 -0.00001 0.00068 -0.00004 -0.00009 0.00010 0.00004 -0.00003 0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 0.00013 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00056 0.00009 0.00011 0.00000 -0.00019 -0.00037 -0.00017 0.00002 0.00000 0.00021 -0.00008 0.00001 0.00078 -0.00056 -0.00034 -0.00010 0.00034 -0.00010 0.00067 0.00014 0.00002 -0.00017 -0.00026 -0.00040 0.00003 -0.00008 0.00013 -0.00001 -0.00006 -0.00001 -0.00005 -0.00002 0.00008 0.00008 -0.00013 0.00005 -0.00008 -0.00005 0.00017 -0.00001 0.00002 -0.00006 -0.00007 0.00003 0.00004 0.00004 -0.00009 0.00006 0.00006 0.00003 -0.00009 0.00008 -0.00002 -0.00006 0.00006 -0.00007 0.00001 0.00005 -0.00005 0.00000 0.00005 0.00003 0.00007 -0.00001 -0.00013 0.00000 -0.00127 -0.00097 -0.00136 0.00011 -0.00007 0.00026 0.00023 0.00017 -0.00015 0.00000 0.00032 0.00049 0.00051 -0.00044 -0.00027 -0.00025 0.00069 0.00076 0.00005 0.00139 0.00146 0.00074 -0.00022 -0.00027 -0.00026 -0.00029 -0.00034 -0.00032 -0.00038 -0.00043 -0.00041 0.00097 0.00093 0.00082 0.00092 0.00087 0.00077 0.00095 0.00091 0.00080 -0.00103 -0.00113 -0.00112 -0.00079 -0.00088 -0.00088 -0.00100 -0.00110 -0.00109 0.00106 0.00056 0.00133 0.00129 0.00079 0.00156 0.00126 0.00076 0.00153 -0.00092 -0.00070 -0.00010 0.00012 -0.00078 -0.00056 0.00041 0.00019 0.00020 -0.00001 -0.00019 -0.00030 0.00002 -0.00009 -0.00034 -0.00017 -0.00012 0.00005 -0.00001 -0.00017 0.00009 -0.00006 0.00021 0.00012 0.00002 -0.00007 -0.00005 0.00004 0.00010 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">3.49971 2.74543 1.92513 2.64821 2.76809 2.64030 1.87874 2.84715 2.80825 1.94318 2.94090 2.92358 2.92552 2.98526 2.09050 2.08832 2.87544 2.09786 2.08915 2.08916 2.09126 2.08670 2.08774 2.08737 2.09288 2.08747 2.08680 2.66192 2.67069 2.67788 2.06368 2.67071 2.67135 2.67012 2.06409 2.09268 2.07827 2.09308 1.77454 2.05114 1.91623 2.08989 1.91724 1.94859 1.94235 1.91422 1.85705 1.91965 1.91443 1.91515 1.90008 1.98401 1.89035 1.92355 1.88015 1.88268 1.87169 1.93019 1.92090 1.94119 1.90314 1.89663 1.94213 1.93446 1.93391 1.87880 1.88797 1.88439 1.93162 1.95042 1.91410 1.89492 1.89334 1.87779 1.94002 1.93022 1.92880 1.87915 1.88824 1.89583 2.09681 2.12841 2.05785 2.10314 2.07083 2.10870 2.11404 2.03533 2.13373 2.01029 2.15999 2.11290 2.15262 2.04663 2.08394 2.07479 2.15258 2.05578 1.94169 1.83493 1.94310 1.91564 1.91222 1.91490 0.45863 2.57799 -1.60939 3.11365 -0.02392 -1.05509 -3.12759 1.08324 -0.01239 3.12855 -1.16827 0.95989 3.03018 1.12060 -3.03443 -0.96413 -1.74276 0.40858 2.50067 2.26534 -1.86650 0.22558 1.03510 3.12522 -1.06623 -1.08990 1.00022 3.09196 3.08534 -1.10773 0.98401 0.95139 -1.16280 3.03964 3.09305 0.97887 -1.10188 -1.08262 3.08638 1.00563 1.02616 3.11254 -1.07069 -1.07667 1.00971 3.10967 3.09585 -1.10096 0.99900 -0.60185 -2.71429 1.47763 -2.78892 1.38182 -0.70945 1.44440 -0.66804 -2.75931 -0.31477 2.84366 1.76300 -1.36176 -2.42505 0.73337 -3.12069 0.05495 0.00474 -3.10281 -0.03310 3.12351 3.12497 -0.00161 -3.13993 -0.00224 -0.03312 3.10456 0.00962 -3.13131 3.13683 -0.00410 3.13382 0.00045 -0.00352 -3.13689 -3.13441 -0.00058 0.00657 3.14039</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">0.000307 0.000046 0.006174 0.001524</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.524500e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">14 8 33 15 18 16 35 6 7 19 9 10 11 8 20 21 12 22 23 24 25 26 27 28 29 30 31 13 14 15 32 16 17 17 34 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.852 1.453 1.0184 1.4014 1.4649 1.3972 0.9942 1.5065 1.486 1.0283 1.5563 1.5471 1.5481 1.5794 1.1063 1.1051 1.5216 1.1101 1.1055 1.1055 1.1067 1.1043 1.1048 1.1046 1.1075 1.1046 1.1043 1.4086 1.4132 1.4171 1.092 1.4132 1.4136 1.413 1.0923 1.1074 1.0998 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 15 16 6 6 7 5 5 5 9 9 10 5 5 5 8 8 20 2 2 2 7 7 12 6 6 6 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 8 8 13 12 12 15 1 1 12 3 3 13 4 4 14 15 15 16 3 3 3 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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="66">33 18 35 7 19 19 9 10 11 10 11 11 8 20 21 20 21 21 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 12 16 16 13 17 17 14 17 17 16 34 34 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">101.7061 117.5167 109.7854 119.742 109.8608 111.667 111.2979 109.6756 106.4011 109.976 109.6935 109.7297 108.8222 113.7075 108.328 110.2165 107.7052 107.8753 107.2015 110.5838 110.0582 111.2318 109.0566 108.692 111.2737 110.8412 110.7978 107.6479 108.1757 107.9681 110.6765 111.7523 109.6656 108.5664 108.4878 107.5861 111.1593 110.5961 110.5026 107.6681 108.1868 108.6265 120.1426 121.9469 117.904 120.4988 118.655 120.8165 121.1219 116.6141 122.2587 115.1768 123.7594 121.0633 123.3324 117.2675 119.4001 118.8739 123.3369 117.7875 111.2477 105.1321 111.3277 109.7589 109.5698 109.7156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">33 33 33 18 18 15 15 15 35 35 7 7 7 19 19 19 6 6 6 19 19 19 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 5 5 5 20 20 20 21 21 21 2 2 7 7 22 22 8 8 14 14 8 8 13 13 12 12 32 32 1 1 12 12 3 3 13 13 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">8 8 8 15 15 18 18 18 16 16 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">7 12 22 13 17 36 37 38 14 17 9 10 11 9 10 11 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 12 22 2 12 22 2 12 22 13 14 13 14 13 14 15 32 15 32 1 16 1 16 3 17 3 17 4 17 4 17 16 34 16 34 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">26.3498 147.7636 -92.1329 178.3927 -1.3663 -60.4667 -179.2106 62.0553 -0.7015 179.2527 -66.9551 54.9693 173.5874 64.2311 -173.8445 -55.2264 -99.8926 23.3663 143.2749 129.7149 -107.0262 12.8823 59.3196 179.0775 -61.0755 -62.4303 57.3276 177.1745 176.7984 -63.4437 56.4032 54.4548 -66.6763 174.1115 177.1663 56.0351 -63.1771 -62.0842 176.7846 57.5725 58.854 178.3999 -61.2817 -61.6433 57.9026 178.2211 177.4365 -63.0176 57.3009 -34.544 -155.5492 84.5858 -159.8677 79.1271 -40.7379 82.6856 -38.3196 -158.1846 -17.982 162.9699 101.018 -78.03 -138.9008 42.0512 -178.826 3.1372 0.26 -177.7769 -1.8854 178.9814 179.0462 -0.0871 -179.8847 -0.1186 -1.8907 177.8755 0.552 -179.4013 179.7221 -0.2312 179.5428 0.0192 -0.2026 -179.7262 -179.5855 -0.0354 0.3706</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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</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="-0.4629"
                                 y3="2.8861"
                                 z3="0.3940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.7840"
                                 y3="-0.9138"
                                 z3="2.0799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.3356"
                                 y3="-2.2095"
                                 z3="-0.2197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.2312"
                                 y3="2.5278"
                                 z3="-0.6567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.0939"
                                 y3="-0.0755"
                                 z3="0.5703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.0772"
                                 y3="-0.2577"
                                 z3="-0.4826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7403"
                                 y3="-0.0602"
                                 z3="0.0281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.7013" y3="0.1489" z3="1.1300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.8137"
                                 y3="-1.5962"
                                 z3="-1.1778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.9398"
                                 y3="0.8949"
                                 z3="-1.4801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.4753"
                                 y3="-0.2560"
                                 z3="0.1422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7037"
                                 y3="0.1860"
                                 z3="0.5750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.3715"
                                 y3="-1.0217"
                                 z3="0.4342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.3038"
                                 y3="1.3837"
                                 z3="0.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.6697"
                                 y3="-1.0312"
                                 z3="-0.0757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6021"
                                 y3="1.3742"
                                 z3="-0.2925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.2851"
                                 y3="0.1668"
                                 z3="-0.4391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.6598"
                                 y3="-2.1466"
                                 z3="-0.7471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.1803"
                                 y3="-0.8216"
                                 z3="1.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.5954"
                                 y3="0.7432"
                                 z3="-0.6993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.4997"
                                 y3="-1.0115"
                                 z3="-0.4577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.9180"
                                 y3="1.0585"
                                 z3="1.6999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9364"
                                 y3="-1.5871"
                                 z3="-1.8332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.6617"
                                 y3="-1.8574"
                                 z3="-1.8236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.7027"
                                 y3="-2.4165"
                                 z3="-0.4585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.9034"
                                 y3="1.8687"
                                 z3="-0.9769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.0685"
                                 y3="0.8085"
                                 z3="-2.1379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.8103"
                                 y3="0.9195"
                                 z3="-2.1479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.5912"
                                 y3="-1.0695"
                                 z3="0.8682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.2508"
                                 y3="-0.3839"
                                 z3="-0.6217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.6782"
                                 y3="0.6873"
                                 z3="0.6631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.9071"
                                 y3="-1.9691"
                                 z3="0.6940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.6289"
                                 y3="-0.8234"
                                 z3="2.5517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2913"
                                 y3="0.2237"
                                 z3="-0.8410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.6243"
                                 y3="3.2704"
                                 z3="-0.4930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.3306"
                                 y3="-1.5882"
                                 z3="-0.0855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.0384"
                                 y3="-3.1730"
                                 z3="-0.7928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.6673"
                                 y3="-1.7578"
                                 z3="-1.7710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20ClNO3/c1-13(2,3)15-7-11(17)9-5-8(18-4)6-10(16)12(9)14/h5-6,11,15-17H,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,18,13,17,7,15,12,16,8,14,6,1,5,4,2,3/E:(1,2,3)/CRV:5.3,6.3,8.3,9.3,10.3,12.3/rA:38ClOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s6;s6;s8;s12;s1s12;s3s13;s4s14;s15s16;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s2;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.340076 0.000000 5.881681 4.892658 0.000000 2.982589 5.954445 4.758559 0.000000 4.631736 2.883969 6.820303 6.949071 0.000000 5.591459 4.223984 7.669957 7.823173 1.452127 0.000000 3.697115 2.419303 5.517758 5.646460 1.458235 2.400192 0.000000 3.064200 1.427754 4.866241 4.931127 2.467419 3.763310 1.528865 0.000000 6.391469 4.500818 7.239239 8.179825 2.426210 1.531116 2.848241 4.249512 0.000000 5.182750 5.089604 8.009829 7.400513 2.421025 1.530481 2.832787 4.225757 2.512542 0.000000 6.722977 5.118171 9.032115 9.175561 2.426297 1.531359 3.741869 4.891909 2.509871 2.512805 0.000000 2.716852 2.384855 3.646487 3.659149 3.806596 4.916543 2.516515 1.511101 5.162891 5.127189 6.209889 0.000000 4.012240 2.714065 2.386659 4.153011 4.566576 5.577862 3.282179 2.480109 5.460302 5.962198 6.895668 1.387199 0.000000 1.730743 3.620214 4.150957 2.405839 4.646880 5.669171 3.374502 2.525433 6.084034 5.533183 6.974990 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5964 4.4657 1.7238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2144 -4.6062 -5.6082 1.5964 4.4657 1.7238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-82.9016 -21.7941 10.2996 -19.0251 -76.8425 -14.8822 1.8685 -18.3408 -1.7271 -20.1921</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6027.9839 -1685.7710 -630.7300 262.2268 50.6239 3.2600 -30.6924 57.0966 -23.9390 -1344.2700 -1156.8114 -414.4309 29.4769 30.3490 6.4470</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.229055"
                                 y3="2.299356"
                                 z3="-1.689625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.049883"
                                 y3="-0.578087"
                                 z3="1.657474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.668221"
                                 y3="-1.825873"
                                 z3="1.072068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.223175"
                                 y3="1.871848"
                                 z3="-2.083485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.909773"
                                 y3="-1.066988"
                                 z3="-0.126658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.174235"
                                 y3="-0.271559"
                                 z3="-0.321605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.63449"
                                 y3="-0.579719"
                                 z3="-0.713435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.793187"
                                 y3="0.133594"
                                 z3="0.416967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.615045"
                                 y3="-0.267488"
                                 z3="-1.814175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.957784"
                                 y3="1.179439"
                                 z3="0.169518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.260413"
                                 y3="-0.958822"
                                 z3="0.541288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.692722"
                                 y3="0.119561"
                                 z3="0.089808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.54431"
                                 y3="-0.816845"
                                 z3="0.708009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.261313"
                                 y3="1.015076"
                                 z3="-0.844002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.924859"
                                 y3="-0.852895"
                                 z3="0.390405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.636614"
                                 y3="0.993916"
                                 z3="-1.168431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.481182"
                                 y3="0.046255"
                                 z3="-0.547841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.108171"
                                 y3="-1.88456"
                                 z3="0.809402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.079838"
                                 y3="-2.055029"
                                 z3="-0.355288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.77249"
                                 y3="0.101053"
                                 z3="-1.574443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.055709"
                                 y3="-1.454325"
                                 z3="-1.061878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.127744"
                                 y3="1.188273"
                                 z3="0.506846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.831943"
                                 y3="0.166827"
                                 z3="-2.462516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.533966"
                                 y3="0.331625"
                                 z3="-1.951263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.822631"
                                 y3="-1.296191"
                                 z3="-2.165393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.595807"
                                 y3="1.188064"
                                 z3="1.212719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.228859"
                                 y3="1.720395"
                                 z3="-0.460235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.912563"
                                 y3="1.733116"
                                 z3="0.125471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.402058"
                                 y3="-2.014839"
                                 z3="0.23913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.231077"
                                 y3="-0.444184"
                                 z3="0.42651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.975611"
                                 y3="-0.940794"
                                 z3="1.608062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.125164"
                                 y3="-1.490242"
                                 z3="1.458616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.974622"
                                 y3="-0.967966"
                                 z3="1.484459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.539739"
                                 y3="0.054177"
                                 z3="-0.816975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.535272"
                                 y3="2.494063"
                                 z3="-2.44131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.60467"
                                 y3="-0.932543"
                                 z3="1.080402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.484075"
                                 y3="-2.695479"
                                 z3="1.450198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.314586"
                                 y3="-2.12141"
                                 z3="-0.252695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20ClNO3/c1-13(2,3)15-7-11(17)9-5-8(18-4)6-10(16)12(9)14/h5-6,11,15-17H,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,18,13,17,7,15,12,16,8,14,6,1,5,4,2,3/E:(1,2,3)/CRV:5.3,6.3,8.3,9.3,10.3,12.3/rA:38ClOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s6;s6;s8;s12;s1s12;s3s13;s4s14;s15s16;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s2;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.595480 0.000000 6.039233 4.915301 0.000000 3.050023 6.185142 4.881467 0.000000 4.860801 2.623231 6.729254 7.076651 0.000000 5.279209 3.711103 8.115562 7.900638 1.506512 0.000000 3.565785 2.441920 5.732335 5.611072 1.485963 2.588204 0.000000 3.189551 1.453011 4.916587 5.040332 2.493364 3.484412 1.579372 0.000000 5.483567 4.985899 8.909066 8.129390 2.528808 1.556308 3.192620 4.443587 0.000000 4.715957 3.709285 8.246360 7.557884 2.496494 1.547077 3.044986 3.342110 2.541777 0.000000 6.762171 4.372572 8.986324 9.320589 2.446090 1.548127 3.855563 4.600537 2.538238 2.531248 0.000000 2.851820 2.445600 3.688244 3.767878 3.799043 4.899950 2.559318 1.521563 5.652198 4.770419 6.066841 0.000000 4.145993 2.772783 2.379428 4.223754 4.538513 5.836026 3.490201 2.540065 6.678387 5.877768 6.808245 1.408627 0.000000 1.852029 3.759944 4.187544 2.473717 4.716730 5.610126 3.308489 2.566715 6.092438 5.319137 6.953288 1.413239 2.417594 0.000000 4.640105 4.180856 1.401406 3.692336 5.861410 7.158355 4.699016 3.846782 7.877374 7.179829 8.187348 2.453256 1.417070 2.789347 0.000000 2.787859 4.903794 3.746366 1.397191 6.007914 6.978983 4.574459 3.875200 7.388822 6.731316 8.312602 2.475152 2.827191 1.413207 2.433878 0.000000 4.117823 5.077772 2.482730 2.399492 6.500847 7.665351 5.156488 4.382774 8.200666 7.558897 8.866333 2.861377 2.464462 2.440111 1.413602 1.412972 0.000000 6.896091 6.351987 1.464887 5.102216 8.113696 9.489153 7.034566 6.249238 10.199952 9.591094 10.413281 4.902092 3.721747 5.093128 2.450866 4.278556 2.866574 0.000000 5.629378 3.217651 6.901170 7.624631 1.028309 2.092752 2.096148 3.258101 2.771375 3.392344 2.600082 4.377117 4.903717 5.339474 6.169081 6.529555 6.891984 8.272185 0.000000 2.975229 3.380632 6.349678 5.324614 2.180324 2.734377 1.106268 2.219416 2.876354 2.996635 4.214885 2.974449 4.129563 3.251607 5.180322 4.516885 5.353316 7.547773 2.800748 0.000000 4.016815 2.857044 5.196854 5.515066 2.112397 3.416453 1.105141 2.185723 3.826671 4.107930 4.527163 2.619257 3.209202 3.393229 4.279692 4.431533 4.806178 6.456021 2.226480 1.787652 0.000000 2.810675 2.109510 5.692612 5.109557 2.943324 3.478297 2.207187 1.110114 4.434822 2.850087 4.657269 2.151781 3.346765 2.749978 4.539109 4.124890 4.864028 6.958482 3.882390 2.435058 3.073989 0.000000 4.651531 5.026834 8.527402 7.268111 2.798022 2.211977 2.906099 4.186473 1.105543 2.822910 3.511474 5.195111 6.318538 5.411134 7.404955 6.648380 7.560576 9.738546 3.153208 2.243734 3.506764 4.144050 0.000000 6.095312 5.827311 9.923486 8.892541 3.488795 2.206463 4.191501 5.303086 1.105507 2.775041 2.820088 6.556110 7.648052 6.918739 8.856535 8.234673 9.128194 11.215518 3.777036 3.787328 4.902592 5.117708 1.784775 0.000000 6.218831 5.418820 9.102543 8.647438 2.804996 2.206772 3.575718 4.994927 1.106652 3.511199 2.762534 6.124492 7.001725 6.640965 8.170203 7.866312 8.565743 10.383469 2.624814 3.406593 3.928417 5.192843 1.791695 1.789311 0.000000 4.928301 3.130307 7.865730 7.604672 2.711058 2.195275 3.268317 3.098356 3.509924 1.104251 2.798366 4.560056 5.540325 5.277466 6.881919 6.674627 7.381536 9.239206 3.639028 3.503477 4.313713 2.567021 3.821785 3.807982 4.369012 0.000000 3.715342 3.809941 7.905295 6.654819 2.825349 2.209261 2.810098 3.036433 2.776030 1.104787 3.508342 4.271302 5.530418 4.561404 6.724110 5.952570 6.916291 9.171356 3.779822 2.446372 3.894022 2.373413 2.605074 3.076583 3.814114 1.793545 0.000000 5.481919 4.754890 9.337682 8.431426 3.451857 2.182596 4.098625 4.428623 2.802349 1.104582 2.745985 5.833013 6.966552 6.290644 8.257289 7.694847 8.588003 10.675694 4.235570 3.925989 5.142460 3.842806 3.212269 2.581306 3.799059 1.792494 1.782714 0.000000 7.351314 4.797643 9.110404 9.741433 2.691413 2.204767 4.142646 5.088132 2.808681 3.506307 1.107490 6.459435 7.064493 7.399600 8.408956 8.697935 9.153108 10.526495 2.397427 4.576003 4.571384 5.348024 3.811013 3.212649 2.575640 3.803815 4.377657 3.781493 0.000000 7.330645 5.327098 10.016083 10.052212 3.424170 2.195467 4.737769 5.468507 2.768294 2.805363 1.104634 6.954867 7.789401 7.738188 9.165125 9.124030 9.773324 11.436776 3.624409 4.917326 5.479063 5.358674 3.804688 2.596468 3.070440 3.197969 3.805921 2.563151 1.785873 0.000000 6.961455 3.942757 8.705543 9.421176 2.700530 2.194013 4.084459 4.479474 3.506430 2.756949 1.104284 5.963174 6.582919 6.981208 7.994238 8.330545 8.782911 10.159292 2.947918 4.633979 4.770527 4.533397 4.370858 3.820942 3.793240 2.567526 3.796172 3.058078 1.791481 1.794124 0.000000 5.007543 2.366940 2.594071 5.315240 4.355796 5.721715 3.628023 2.720652 6.719843 5.884330 6.472982 2.156874 1.092043 3.405467 2.187736 3.918788 3.455070 4.054788 4.614247 4.486432 3.333225 3.627107 6.534069 7.700032 6.967595 5.433357 5.740009 6.972909 6.660854 7.501585 6.127290 0.000000 5.060276 1.018372 5.722565 6.914612 1.865478 2.930042 2.257689 1.936172 4.282930 3.205206 3.418490 3.200389 3.606743 4.452579 5.021465 5.670123 5.909711 7.173689 2.405800 3.246619 2.750414 2.514418 4.507327 5.114885 4.641154 2.711190 3.547144 4.215944 3.793956 4.417127 3.003656 3.143583 0.000000 4.938051 6.145449 2.804035 2.577076 7.564971 8.734120 6.207548 5.474397 9.214551 8.628284 9.945553 3.952983 3.472298 3.416451 2.210969 2.151399 1.092264 2.593630 7.919587 6.357688 5.800396 5.929506 8.532617 10.141160 9.554879 8.461234 7.953281 9.646401 10.209580 10.853806 9.869785 4.384389 6.984145 0.000000 2.433429 6.252317 5.682363 0.994183 6.905593 7.560377 5.460825 4.981987 7.690676 7.120704 9.032774 3.929353 4.675717 2.522254 4.401422 1.970009 3.236007 6.029866 7.521648 5.003476 5.512508 4.879999 6.779225 8.368326 8.281359 7.255873 6.143975 7.914395 9.513998 9.680215 9.198316 5.750871 6.909157 3.550972 0.000000 6.856782 6.688926 2.132590 4.852454 8.600629 9.900986 7.466443 6.519921 10.642530 9.835177 10.878482 5.120101 4.079043 5.134326 2.768362 4.192595 2.849284 1.107379 8.873660 7.908162 7.015858 7.081823 10.139553 11.612852 10.926850 9.442630 9.351090 10.891731 11.091761 11.863852 10.593434 4.529906 7.590137 2.389086 5.793556 0.000000 7.900767 6.871603 2.048542 6.201538 8.694547 10.114230 7.735097 6.962416 10.887769 10.286099 10.921819 5.721204 4.427399 6.071515 3.326840 5.345736 3.939650 1.099779 8.775566 8.344267 7.114757 7.725904 10.501920 11.921851 11.011753 9.878389 9.953137 11.377936 10.974418 11.973348 10.607020 4.522474 7.656216 3.686794 7.125351 1.805335 0.000000 6.889889 6.821808 2.133742 4.865379 8.292634 9.667701 7.132934 6.545103 10.221195 9.851432 10.668300 5.147901 4.103635 5.159090 2.780918 4.208962 2.854339 1.107589 8.395313 7.544072 6.456039 7.282480 9.683921 11.251382 10.349038 9.617441 9.369792 10.935948 10.728453 11.686606 10.523518 4.569268 7.581602 2.377389 5.815258 1.809613 1.805028 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6187666 0.1871583 0.1532165</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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11628 NPrTT= 57728 LenC2= 10055 LenP2D= 31568.</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= 228 RedAO= T EigKep= 3.79D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 218 218 219 219 219 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.28577844259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.38375753341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097979090820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.67567835267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291920819263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.68647479468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010796442004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70528028288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018805488201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70683490969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001554626816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70688884388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053934188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70689584444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007000559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70687986805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015976384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70688043009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70688039084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70688056110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70688056489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70688056562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70688056571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.70688056570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1246.70688057</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">1.243035545637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.944419431988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.947279794078e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   402653184 MDV=    61701200</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701200 LenY=    61648775</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=  26106 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">3.75102053e-01 -1.53059992e-01 -4.85368304e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020954181 0.043957665 0.003547796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011873696 -0.030758853 0.012611939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009451211 -0.030392129 0.006486959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022621660 0.007457279 -0.009562704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012660659 0.020721657 0.012911096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009685666 -0.000747867 -0.008134792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016453729 0.005062279 0.008485315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536222 0.013697516 -0.002530812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013235890 -0.011471928 -0.016427593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010899135 0.006765875 -0.010522952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004197118 0.002378398 0.000631292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021966924 -0.009644539 0.012487304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001545701 -0.018071526 -0.003097276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011952511 -0.027712012 -0.002873988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005542396 0.017129098 -0.003645712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000414255 -0.008821838 0.000860046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008299826 0.012663789 -0.004549775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014792022 -0.013954756 -0.004401945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002777065 -0.008339964 0.006707297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004149996 0.004000420 -0.003449334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007834854 -0.007998049 -0.006668639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553188 0.014228655 -0.005152973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005366026 0.000903481 -0.001269539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004995017 -0.002461206 -0.004295143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071852 -0.004019439 0.005354079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001311252 0.002996342 0.004927383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005299179 -0.001155784 -0.001497430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005511984 -0.001113139 -0.003267198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033661 -0.005660646 0.004856517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003395255 -0.001561349 -0.004601219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001378959 0.004967100 0.002718333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003712541 -0.000895946 0.004573811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011465938 -0.000708938 0.011798331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003586539 0.000336749 -0.001340867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007430720 0.019404205 0.001063177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004698345 0.007766317 0.001575814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907264 -0.006029603 0.001376526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001911578 0.007082685 -0.005683126</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043957665</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010549632</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">-1246.74589645923</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74596721481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070755577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74596529761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001917199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74621665474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251357130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74621709775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000443012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74621704840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74621719063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74621720249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74621720294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74621720303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74621720305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1246.74621720</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">1.241584952594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.902596917862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.927433263547e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   402653184 MDV=    61701200</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701200 LenY=    61648775</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=  26106 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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.241584952594D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6978.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T21:13:31.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">0.74383 1.22403 0.97472 1.01005 1.08376 0.93794 1.79602 1.79301 1.79842 0.22803 0.22835 0.22798 0.83460 0.79601 0.86447 0.85485 0.79583 0.89656 1.13234 0.85945 0.94105 0.93186 1.13339 1.21472 1.09212 0.35240 0.43557 0.38654 1.13234 0.85935 0.94610 0.90272 1.00050 1.18746 1.24035 0.17756 0.38717 0.43045 1.13230 0.85944 0.94862 0.89883 1.17297 1.11730 1.16606 0.39394 0.33655 0.39858 1.15936 0.83103 0.82294 0.79326 0.91130 0.93838 1.18986 0.11033 0.15548 0.50976 1.17449 0.81407 0.73882 0.45037 0.79153 0.85045 0.87118 -0.00213 0.03745 -0.00752 1.17434 0.81419 0.73125 0.64234 0.80921 0.92577 0.89110 0.06618 0.26476 0.16237 1.17440 0.81396 0.73652 0.62499 0.88193 0.90724 0.76916 0.05424 0.14249 0.05403 1.17427 0.81427 0.72534 0.68939 0.91514 0.91648 0.86962 0.22157 0.22481 0.13763 1.17425 0.81427 0.72563 0.69803 0.92371 0.86564 0.92192 0.20669 0.14201 0.22784 1.17427 0.81424 0.72581 0.70046 0.89352 0.90292 0.90732 0.18515 0.20295 0.20096 1.17438 0.81384 0.75559 0.38235 0.91418 0.84728 0.83028 -0.17846 -0.11093 -0.06242 1.17428 0.81401 0.74308 0.59467 0.89019 0.87693 0.87760 0.12015 0.24721 0.23998 1.17436 0.81386 0.72138 0.80972 0.84809 0.82598 0.89083 0.13552 0.15615 0.23430 1.17447 0.81398 0.77645 0.29863 0.89932 0.79942 0.83058 -0.12558 0.06410 0.07488 1.17441 0.81392 0.77048 0.28512 0.90803 0.82842 0.80377 -0.15800 0.05760 0.09805 1.17423 0.81410 0.73877 0.56723 0.93126 0.86729 0.86631 0.17429 0.17838 0.20360 1.17435 0.81431 0.74863 0.68825 0.69762 0.97292 0.96482 0.06228 0.21297 0.19985 0.50390 0.21922 0.51380 0.25753 0.51369 0.24090 0.51607 0.26011 0.51153 0.26850 0.50975 0.27448 0.51080 0.28230 0.51003 0.25446 0.51252 0.26617 0.51005 0.27554 0.51101 0.28634 0.50990 0.27878 0.50934 0.25837 0.50358 0.18465 0.45771 0.17828 0.50953 0.22171 0.47515 0.16785 0.51150 0.26452 0.51297 0.24138 0.51178 0.26705</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.088430 -0.479445 -0.263988 -0.424606 -0.421701 0.281304 -0.481508 -0.158950 -0.688527 -0.699976 -0.707595 0.633922 -0.578098 -0.610177 0.393743 0.418207 -0.515453 -0.535989 0.276877 0.228668 0.245410 0.223822 0.219975 0.215774 0.206907 0.235513 0.221307 0.214416 0.202652 0.211321 0.232285 0.311763 0.364005 0.268764 0.357006 0.223982 0.245651 0.221170</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">7.66253283e-01 -4.42557689e-01 -9.62520614e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9476 -1.1249 -2.4465</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3232</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0064 -4.7731 0.7709</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.4006 -4.1885 -14.2121 3.0064 -4.7731 0.7709</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.4514 -17.6390 89.7699 -6.7430 -56.7190 51.8920 -6.8215 3.0598 22.5756 2.9897</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6200.3526 -1221.2626 -1036.7040 248.8276 -87.6175 -73.7696 306.0694 74.0970 311.3926 -1308.9591 -1394.6511 -347.9096 118.3016 22.9918 -20.5747</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">-1246.7462172</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.643E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.908E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.680398,-3.1140173,-10.5663806,2.2351678,-3.5486481,0.5731475</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H20Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7662533 -0.4425577 -0.9625206</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.22905502"
                        y3="2.29935623"
                        z3="-1.68962525">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000392119 0.000217138 0.000077476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000037219 -0.000010309 -0.000023082</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000057065 -0.000068528 -0.000098199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001364 0.000033727 -0.000017416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001437 -0.000079135 -0.000030876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005442 -0.000071413 0.000191879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004661 -0.000011116 0.000002931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007874 0.000034281 0.000025017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002921 0.000002816 0.000013647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014451 0.000006055 0.000029373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024688 -0.000004353 -0.000042127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000035011 0.000023876 0.000007188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005726 -0.000015147 0.000014448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003371 -0.000028683 0.000037194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003137 0.000018208 -0.000011389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000054782 -0.000032227 0.000026582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004600 0.000021042 -0.000040231</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000035657 0.000002553 0.000010324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000040418 0.000010879 -0.000029033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016836 -0.000016571 -0.000006953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001814 -0.000006105 0.000019242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008691 0.000004780 0.000003691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006773 0.000011486 -0.000018996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018992 -0.000008943 -0.000005374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010104 -0.000012251 0.000020178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000191 0.000002667 0.000006344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003900 -0.000006710 -0.000017589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011361 0.000001955 -0.000007380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005430 0.000000969 -0.000003904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006055 0.000010872 0.000010666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000274523 -0.000067279 -0.000109336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001642 -0.000006876 0.000005784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000006249 0.000015066 0.000009141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000009747 0.000005727 -0.000015000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000009841 0.000004098 -0.000012375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000010243 0.000012163 -0.000018140</array>
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                        id="a2"
                        x3="1.04988349"
                        y3="-0.57808691"
                        z3="1.65747365"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.66822121"
                        y3="-1.82587295"
                        z3="1.07206807"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.22317467"
                        y3="1.87184847"
                        z3="-2.08348459"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.9097733"
                        y3="-1.06698814"
                        z3="-0.1266576"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.17423545"
                        y3="-0.27155853"
                        z3="-0.32160541"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.63449017"
                        y3="-0.57971917"
                        z3="-0.71343486"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.79318672"
                        y3="0.133594"
                        z3="0.41696667"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.61504505"
                        y3="-0.26748778"
                        z3="-1.81417506"/>
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                        id="a10"
                        x3="3.95778383"
                        y3="1.17943913"
                        z3="0.16951834"/>
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                        id="a11"
                        x3="5.26041291"
                        y3="-0.95882214"
                        z3="0.54128829"/>
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                        id="a12"
                        x3="-0.69272176"
                        y3="0.11956056"
                        z3="0.08980794"/>
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                        id="a13"
                        x3="-1.54430979"
                        y3="-0.81684515"
                        z3="0.70800891"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.26131342"
                        y3="1.01507611"
                        z3="-0.84400192"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.92485898"
                        y3="-0.85289468"
                        z3="0.39040503"/>
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                        id="a16"
                        x3="-2.63661398"
                        y3="0.99391601"
                        z3="-1.16843068"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.48118197"
                        y3="0.04625452"
                        z3="-0.54784064"/>
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                        id="a18"
                        x3="-5.10817134"
                        y3="-1.88455987"
                        z3="0.80940172"/>
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                        id="a19"
                        x3="3.07983751"
                        y3="-2.05502927"
                        z3="-0.35528771"/>
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                        id="a20"
                        x3="1.77249049"
                        y3="0.10105331"
                        z3="-1.57444263"/>
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                        id="a21"
                        x3="1.05570857"
                        y3="-1.45432483"
                        z3="-1.06187813"/>
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                        id="a22"
                        x3="1.12774361"
                        y3="1.18827292"
                        z3="0.50684567"/>
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                        id="a23"
                        x3="3.8319425"
                        y3="0.1668273"
                        z3="-2.46251572"/>
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                        id="a24"
                        x3="5.53396614"
                        y3="0.33162503"
                        z3="-1.95126267"/>
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                        id="a25"
                        x3="4.82263145"
                        y3="-1.29619148"
                        z3="-2.16539326"/>
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                        id="a26"
                        x3="3.59580738"
                        y3="1.18806414"
                        z3="1.21271947"/>
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                        id="a27"
                        x3="3.22885946"
                        y3="1.72039526"
                        z3="-0.46023533"/>
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                        id="a28"
                        x3="4.91256258"
                        y3="1.73311585"
                        z3="0.12547088"/>
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                        id="a29"
                        x3="5.40205809"
                        y3="-2.014839"
                        z3="0.23912977"/>
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                        id="a30"
                        x3="6.23107736"
                        y3="-0.44418403"
                        z3="0.42651019"/>
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                        id="a31"
                        x3="4.97561089"
                        y3="-0.94079378"
                        z3="1.60806152"/>
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                        id="a32"
                        x3="-1.12516444"
                        y3="-1.4902422"
                        z3="1.45861597"/>
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                        id="a33"
                        x3="1.97462211"
                        y3="-0.96796579"
                        z3="1.48445855"/>
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                        id="a34"
                        x3="-4.53973946"
                        y3="0.05417657"
                        z3="-0.81697512"/>
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                        id="a35"
                        x3="-2.5352718"
                        y3="2.49406319"
                        z3="-2.44131"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.60467"
                        y3="-0.93254331"
                        z3="1.08040203"/>
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                        id="a37"
                        x3="-5.48407515"
                        y3="-2.69547932"
                        z3="1.45019846"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.31458605"
                        y3="-2.12141024"
                        z3="-0.25269454"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20ClNO3/c1-13(2,3)15-7-11(17)9-5-8(18-4)6-10(16)12(9)14/h5-6,11,15-17H,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,18,13,17,7,15,12,16,8,14,6,1,5,4,2,3/E:(1,2,3)/CRV:5.3,6.3,8.3,9.3,10.3,12.3/rA:38ClOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s6;s6;s8;s12;s1s12;s3s13;s4s14;s15s16;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s2;s17;s4;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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000158071</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20ClNO3)]</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>
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                        id="a1"
                        x3="-0.22906"
                        y3="2.29936"
                        z3="-1.68963"/>
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                        id="a2"
                        x3="1.04988"
                        y3="-0.57809"
                        z3="1.65747"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.66822"
                        y3="-1.82587"
                        z3="1.07207"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.22317"
                        y3="1.87185"
                        z3="-2.08349"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.90977"
                        y3="-1.06699"
                        z3="-0.12666"/>
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                        id="a6"
                        x3="4.17424"
                        y3="-0.27156"
                        z3="-0.32161"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.63449"
                        y3="-0.57972"
                        z3="-0.71344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.79319"
                        y3="0.13359"
                        z3="0.41697"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.61505"
                        y3="-0.26749"
                        z3="-1.81418"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.95778"
                        y3="1.17944"
                        z3="0.16952"/>
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                        id="a11"
                        x3="5.26041"
                        y3="-0.95882"
                        z3="0.54129"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69272"
                        y3="0.11956"
                        z3="0.08981"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.54431"
                        y3="-0.81685"
                        z3="0.70801"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.26131"
                        y3="1.01508"
                        z3="-0.8440"/>
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                        id="a15"
                        x3="-2.92486"
                        y3="-0.8529"
                        z3="0.39041"/>
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                        id="a16"
                        x3="-2.63661"
                        y3="0.99392"
                        z3="-1.16843"/>
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                        id="a17"
                        x3="-3.48118"
                        y3="0.04626"
                        z3="-0.54784"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.10817"
                        y3="-1.88456"
                        z3="0.8094"/>
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                        id="a19"
                        x3="3.07984"
                        y3="-2.05503"
                        z3="-0.35529"/>
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                        id="a20"
                        x3="1.77249"
                        y3="0.10105"
                        z3="-1.57444"/>
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                        id="a21"
                        x3="1.05571"
                        y3="-1.45433"
                        z3="-1.06188"/>
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                        id="a22"
                        x3="1.12774"
                        y3="1.18827"
                        z3="0.50685"/>
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                        id="a23"
                        x3="3.83194"
                        y3="0.16683"
                        z3="-2.46252"/>
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                        id="a24"
                        x3="5.53397"
                        y3="0.33163"
                        z3="-1.95126"/>
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                        id="a25"
                        x3="4.82263"
                        y3="-1.29619"
                        z3="-2.16539"/>
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                        id="a26"
                        x3="3.59581"
                        y3="1.18806"
                        z3="1.21272"/>
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                        id="a27"
                        x3="3.22886"
                        y3="1.7204"
                        z3="-0.46024"/>
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                        id="a28"
                        x3="4.91256"
                        y3="1.73312"
                        z3="0.12547"/>
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                        id="a29"
                        x3="5.40206"
                        y3="-2.01484"
                        z3="0.23913"/>
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                        id="a30"
                        x3="6.23108"
                        y3="-0.44418"
                        z3="0.42651"/>
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                        id="a31"
                        x3="4.97561"
                        y3="-0.94079"
                        z3="1.60806"/>
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                        id="a32"
                        x3="-1.12516"
                        y3="-1.49024"
                        z3="1.45862"/>
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                        id="a33"
                        x3="1.97462"
                        y3="-0.96797"
                        z3="1.48446"/>
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                        id="a34"
                        x3="-4.53974"
                        y3="0.05418"
                        z3="-0.81698"/>
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                        id="a35"
                        x3="-2.53527"
                        y3="2.49406"
                        z3="-2.44131"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.60467"
                        y3="-0.93254"
                        z3="1.0804"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.48407"
                        y3="-2.69548"
                        z3="1.4502"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.31459"
                        y3="-2.12141"
                        z3="-0.2527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</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/C13H20ClNO3/c1-13(2,3)15-7-11(17)9-5-8(18-4)6-10(16)12(9)14/h5-6,11,15-17H,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,18,13,17,7,15,12,16,8,14,6,1,5,4,2,3/E:(1,2,3)/CRV:5.3,6.3,8.3,9.3,10.3,12.3/rA:38ClOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s6;s6;s8;s12;s1s12;s3s13;s4s14;s15s16;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s2;s17;s4;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-21957.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=000158071-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000158071</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000356 0.000089 0.022213 0.007305</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">-5.482725e-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">1486.8325082139</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.229055"
                                 y3="2.299356"
                                 z3="-1.689625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.049883"
                                 y3="-0.578087"
                                 z3="1.657474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.668221"
                                 y3="-1.825873"
                                 z3="1.072068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.223175"
                                 y3="1.871848"
                                 z3="-2.083485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.909773"
                                 y3="-1.066988"
                                 z3="-0.126658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.174235"
                                 y3="-0.271559"
                                 z3="-0.321605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.63449"
                                 y3="-0.579719"
                                 z3="-0.713435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.793187"
                                 y3="0.133594"
                                 z3="0.416967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.615045"
                                 y3="-0.267488"
                                 z3="-1.814175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.957784"
                                 y3="1.179439"
                                 z3="0.169518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.260413"
                                 y3="-0.958822"
                                 z3="0.541288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.692722"
                                 y3="0.119561"
                                 z3="0.089808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.54431"
                                 y3="-0.816845"
                                 z3="0.708009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.261313"
                                 y3="1.015076"
                                 z3="-0.844002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.924859"
                                 y3="-0.852895"
                                 z3="0.390405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.636614"
                                 y3="0.993916"
                                 z3="-1.168431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.481182"
                                 y3="0.046255"
                                 z3="-0.547841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.108171"
                                 y3="-1.88456"
                                 z3="0.809402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.079838"
                                 y3="-2.055029"
                                 z3="-0.355288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.77249"
                                 y3="0.101053"
                                 z3="-1.574443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.055709"
                                 y3="-1.454325"
                                 z3="-1.061878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.127744"
                                 y3="1.188273"
                                 z3="0.506846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.831943"
                                 y3="0.166827"
                                 z3="-2.462516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.533966"
                                 y3="0.331625"
                                 z3="-1.951263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.822631"
                                 y3="-1.296191"
                                 z3="-2.165393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.595807"
                                 y3="1.188064"
                                 z3="1.212719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.228859"
                                 y3="1.720395"
                                 z3="-0.460235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.912563"
                                 y3="1.733116"
                                 z3="0.125471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.402058"
                                 y3="-2.014839"
                                 z3="0.23913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.231077"
                                 y3="-0.444184"
                                 z3="0.42651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.975611"
                                 y3="-0.940794"
                                 z3="1.608062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.125164"
                                 y3="-1.490242"
                                 z3="1.458616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.974622"
                                 y3="-0.967966"
                                 z3="1.484459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.539739"
                                 y3="0.054177"
                                 z3="-0.816975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.535272"
                                 y3="2.494063"
                                 z3="-2.44131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.60467"
                                 y3="-0.932543"
                                 z3="1.080402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.484075"
                                 y3="-2.695479"
                                 z3="1.450198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.314586"
                                 y3="-2.12141"
                                 z3="-0.252695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20ClNO3/c1-13(2,3)15-7-11(17)9-5-8(18-4)6-10(16)12(9)14/h5-6,11,15-17H,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,18,13,17,7,15,12,16,8,14,6,1,5,4,2,3/E:(1,2,3)/CRV:5.3,6.3,8.3,9.3,10.3,12.3/rA:38ClOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s6;s6;s8;s12;s1s12;s3s13;s4s14;s15s16;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s2;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.595480 0.000000 6.039232 4.915300 0.000000 3.050024 6.185142 4.881467 0.000000 4.860800 2.623231 6.729254 7.076650 0.000000 5.279209 3.711103 8.115561 7.900639 1.506511 0.000000 3.565785 2.441921 5.732335 5.611072 1.485963 2.588204 0.000000 3.189551 1.453011 4.916587 5.040332 2.493364 3.484411 1.579372 0.000000 5.483567 4.985900 8.909066 8.129390 2.528807 1.556308 3.192620 4.443586 0.000000 4.715957 3.709286 8.246360 7.557885 2.496494 1.547077 3.044986 3.342110 2.541776 0.000000 6.762171 4.372573 8.986323 9.320590 2.446091 1.548127 3.855563 4.600537 2.538237 2.531248 0.000000 2.851820 2.445600 3.688244 3.767878 3.799043 4.899950 2.559318 1.521564 5.652199 4.770419 6.066841 0.000000 4.145992 2.772783 2.379427 4.223754 4.538513 5.836026 3.490201 2.540065 6.678387 5.877768 6.808246 1.408627 0.000000 1.852029 3.759944 4.187544 2.473718 4.716729 5.610126 3.308488 2.566715 6.092437 5.319136 6.953288 1.413239 2.417594 0.000000 4.640105 4.180856 1.401406 3.692336 5.861409 7.158355 4.699016 3.846782 7.877374 7.179829 8.187348 2.453256 1.417070 2.789348 0.000000 2.787859 4.903794 3.746366 1.397191 6.007914 6.978983 4.574459 3.875200 7.388822 6.731316 8.312602 2.475152 2.827191 1.413207 2.433879 0.000000 4.117823 5.077772 2.482731 2.399492 6.500847 7.665350 5.156488 4.382775 8.200666 7.558897 8.866333 2.861377 2.464462 2.440111 1.413602 1.412971 0.000000 6.896090 6.351986 1.464887 5.102216 8.113696 9.489152 7.034566 6.249238 10.199951 9.591094 10.413280 4.902092 3.721747 5.093128 2.450866 4.278556 2.866574 0.000000 5.629378 3.217652 6.901171 7.624631 1.028309 2.092750 2.096149 3.258101 2.771374 3.392343 2.600082 4.377118 4.903717 5.339474 6.169082 6.529555 6.891985 8.272186 0.000000 2.975229 3.380633 6.349677 5.324613 2.180324 2.734378 1.106268 2.219416 2.876354 2.996636 4.214885 2.974449 4.129562 3.251606 5.180322 4.516885 5.353315 7.547773 2.800748 0.000000 4.016815 2.857044 5.196854 5.515066 2.112397 3.416452 1.105141 2.185723 3.826670 4.107930 4.527162 2.619257 3.209202 3.393229 4.279692 4.431533 4.806179 6.456021 2.226480 1.787652 0.000000 2.810675 2.109511 5.692612 5.109558 2.943324 3.478297 2.207187 1.110115 4.434822 2.850087 4.657269 2.151781 3.346765 2.749978 4.539110 4.124890 4.864028 6.958482 3.882390 2.435058 3.073989 0.000000 4.651531 5.026835 8.527403 7.268112 2.798022 2.211978 2.906100 4.186474 1.105543 2.822910 3.511474 5.195112 6.318539 5.411134 7.404955 6.648380 7.560576 9.738546 3.153207 2.243735 3.506764 4.144051 0.000000 6.095312 5.827311 9.923486 8.892541 3.488795 2.206464 4.191501 5.303085 1.105507 2.775041 2.820088 6.556111 7.648052 6.918739 8.856535 8.234673 9.128194 11.215517 3.777036 3.787329 4.902592 5.117708 1.784775 0.000000 6.218830 5.418820 9.102543 8.647437 2.804996 2.206772 3.575718 4.994926 1.106651 3.511198 2.762534 6.124492 7.001725 6.640964 8.170203 7.866312 8.565743 10.383468 2.624813 3.406593 3.928416 5.192842 1.791694 1.789311 0.000000 4.928300 3.130308 7.865730 7.604672 2.711058 2.195274 3.268316 3.098356 3.509924 1.104251 2.798366 4.560056 5.540324 5.277465 6.881918 6.674627 7.381536 9.239205 3.639028 3.503477 4.313712 2.567020 3.821785 3.807982 4.369011 0.000000 3.715342 3.809941 7.905295 6.654819 2.825348 2.209261 2.810097 3.036432 2.776030 1.104787 3.508342 4.271301 5.530418 4.561403 6.724110 5.952570 6.916290 9.171355 3.779821 2.446373 3.894021 2.373412 2.605074 3.076583 3.814114 1.793545 0.000000 5.481919 4.754891 9.337682 8.431427 3.451857 2.182596 4.098626 4.428623 2.802349 1.104582 2.745985 5.833014 6.966553 6.290644 8.257289 7.694847 8.588004 10.675694 4.235570 3.925990 5.142461 3.842806 3.212270 2.581306 3.799059 1.792494 1.782715 0.000000 7.351313 4.797644 9.110404 9.741433 2.691414 2.204767 4.142646 5.088132 2.808681 3.506306 1.107490 6.459435 7.064493 7.399600 8.408956 8.697936 9.153108 10.526495 2.397426 4.576004 4.571384 5.348024 3.811013 3.212649 2.575640 3.803815 4.377657 3.781493 0.000000 7.330644 5.327098 10.016083 10.052212 3.424170 2.195467 4.737769 5.468507 2.768294 2.805362 1.104633 6.954867 7.789401 7.738188 9.165125 9.124029 9.773324 11.436776 3.624408 4.917326 5.479062 5.358673 3.804688 2.596468 3.070439 3.197969 3.805921 2.563150 1.785873 0.000000 6.961455 3.942758 8.705543 9.421176 2.700531 2.194013 4.084460 4.479474 3.506431 2.756949 1.104284 5.963174 6.582919 6.981208 7.994238 8.330545 8.782911 10.159292 2.947918 4.633980 4.770527 4.533396 4.370859 3.820943 3.793240 2.567526 3.796172 3.058079 1.791481 1.794124 0.000000 5.007543 2.366939 2.594071 5.315240 4.355795 5.721713 3.628023 2.720652 6.719843 5.884329 6.472982 2.156874 1.092043 3.405467 2.187736 3.918788 3.455071 4.054789 4.614247 4.486431 3.333225 3.627107 6.534069 7.700032 6.967594 5.433356 5.740008 6.972909 6.660854 7.501584 6.127290 0.000000 5.060276 1.018372 5.722565 6.914612 1.865479 2.930042 2.257690 1.936172 4.282930 3.205207 3.418491 3.200389 3.606743 4.452579 5.021465 5.670124 5.909711 7.173688 2.405801 3.246620 2.750414 2.514418 4.507328 5.114885 4.641154 2.711190 3.547144 4.215945 3.793956 4.417127 3.003656 3.143583 0.000000 4.938051 6.145448 2.804035 2.577075 7.564970 8.734119 6.207548 5.474397 9.214551 8.628284 9.945553 3.952982 3.472298 3.416451 2.210969 2.151398 1.092263 2.593630 7.919587 6.357687 5.800396 5.929506 8.532617 10.141160 9.554878 8.461233 7.953280 9.646401 10.209579 10.853806 9.869785 4.384389 6.984144 0.000000 2.433429 6.252317 5.682363 0.994183 6.905593 7.560377 5.460824 4.981988 7.690676 7.120705 9.032774 3.929352 4.675717 2.522254 4.401422 1.970008 3.236006 6.029865 7.521648 5.003476 5.512508 4.880000 6.779226 8.368326 8.281358 7.255873 6.143975 7.914395 9.513998 9.680215 9.198316 5.750871 6.909157 3.550971 0.000000 6.856782 6.688926 2.132591 4.852454 8.600628 9.900985 7.466443 6.519921 10.642530 9.835177 10.878482 5.120101 4.079042 5.134326 2.768362 4.192595 2.849284 1.107379 8.873661 7.908161 7.015858 7.081824 10.139554 11.612852 10.926849 9.442630 9.351090 10.891732 11.091761 11.863852 10.593434 4.529906 7.590137 2.389086 5.793556 0.000000 7.900766 6.871602 2.048542 6.201537 8.694547 10.114229 7.735096 6.962416 10.887768 10.286099 10.921818 5.721204 4.427399 6.071515 3.326840 5.345735 3.939650 1.099779 8.775566 8.344266 7.114757 7.725904 10.501920 11.921851 11.011753 9.878389 9.953136 11.377936 10.974418 11.973348 10.607020 4.522474 7.656216 3.686794 7.125351 1.805335 0.000000 6.889889 6.821807 2.133742 4.865378 8.292634 9.667700 7.132934 6.545104 10.221195 9.851432 10.668300 5.147901 4.103635 5.159090 2.780918 4.208962 2.854339 1.107590 8.395313 7.544071 6.456039 7.282480 9.683921 11.251382 10.349037 9.617440 9.369791 10.935948 10.728453 11.686605 10.523518 4.569269 7.581602 2.377389 5.815257 1.809614 1.805028 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H20ClNO3</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="0.256593"
                                 y3="2.641104"
                                 z3="-0.303625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.910614"
                                 y3="-1.724911"
                                 z3="-1.136678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.815859"
                                 y3="-2.219511"
                                 z3="0.118712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.249497"
                                 y3="2.626181"
                                 z3="0.283696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.79536"
                                 y3="-1.043241"
                                 z3="0.555775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.076424"
                                 y3="-0.331045"
                                 z3="0.207596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.539712"
                                 y3="-0.265153"
                                 z3="0.717053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.689314"
                                 y3="-0.389714"
                                 z3="-0.607984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.545305"
                                 y3="0.590104"
                                 z3="1.371095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.875094"
                                 y3="0.503845"
                                 z3="-1.079212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.13447"
                                 y3="-1.432739"
                                 z3="-0.044404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.790188"
                                 y3="-0.160154"
                                 z3="-0.33682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.668852"
                                 y3="-1.256319"
                                 z3="-0.233846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.325986"
                                 y3="1.135736"
                                 z3="-0.16123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.043577"
                                 y3="-1.052549"
                                 z3="0.043094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.695087"
                                 y3="1.355273"
                                 z3="0.111757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.566966"
                                 y3="0.248641"
                                 z3="0.219839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.251381"
                                 y3="-2.066166"
                                 z3="0.367014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.953127"
                                 y3="-1.678156"
                                 z3="1.34913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.705309"
                                 y3="0.799868"
                                 z3="0.966327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.95303"
                                 y3="-0.718147"
                                 z3="1.536771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.039742"
                                 y3="0.371147"
                                 z3="-1.336438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.781954"
                                 y3="1.352848"
                                 z3="1.61139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.476557"
                                 y3="1.121293"
                                 z3="1.101367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.74221"
                                 y3="-0.001261"
                                 z3="2.28553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.493707"
                                 y3="-0.12966"
                                 z3="-1.899325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.16734"
                                 y3="1.337103"
                                 z3="-0.920094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.839677"
                                 y3="0.940692"
                                 z3="-1.39361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.264073"
                                 y3="-2.074367"
                                 z3="0.848933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.115613"
                                 y3="-0.982809"
                                 z3="-0.279216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.829947"
                                 y3="-2.075477"
                                 z3="-0.889151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.275276"
                                 y3="-2.260707"
                                 z3="-0.403732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.831788"
                                 y3="-1.94523"
                                 z3="-0.76254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.619979"
                                 y3="0.448644"
                                 z3="0.43008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.54464"
                                 y3="3.318563"
                                 z3="0.17331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.73688"
                                 y3="-1.477691"
                                 z3="-0.435655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.652836"
                                 y3="-3.090042"
                                 z3="0.372118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.441673"
                                 y3="-1.585324"
                                 z3="1.34647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20ClNO3/c1-13(2,3)15-7-11(17)9-5-8(18-4)6-10(16)12(9)14/h5-6,11,15-17H,7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,18,13,17,7,15,12,16,8,14,6,1,5,4,2,3/E:(1,2,3)/CRV:5.3,6.3,8.3,9.3,10.3,12.3/rA:38ClOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s6;s6;s8;s12;s1s12;s3s13;s4s14;s15s16;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s2;s17;s4;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">0.6187666 0.1871583 0.1532165</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= 11628 NPrTT= 57728 LenC2= 10055 LenP2D= 31568.</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= 228 RedAO= T EigKep= 3.79D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 217 218 219 219 219 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.36234356150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.86602678195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.496316779546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.38422803731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.518201255362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.72457920336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.340351166051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.72215157602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002427627347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74492708456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022775508545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74584892324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000921838679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74594363840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094715155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74596219441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018556012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74618138491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219190502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74618094352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000441393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74618202327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001079755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74618212642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74618215243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74618215423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74618215433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.74618215434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1246.74618215</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">1.241585053572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.902597193501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.927433449561e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   402653184 MDV=    61700820</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61700820 LenY=    61648395</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652572 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=346790259.</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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.17D+02 9.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.40D+01 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.39D-01 9.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.89D-04 2.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 7.54D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.49D-12 3.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.90D-15 3.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 173.94 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">230.176 -14.094 181.202 7.538 1.103 110.442</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">344.015 -23.469 359.049 22.211 6.554 178.123</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">PT2556.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T21:24:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.71849 -18.79521 -18.79120 -18.73064 -14.00370 -9.97948 -9.96671 -9.95926 -9.95183 -9.94918 -9.94718 -9.93013 -9.92438 -9.90684 -9.89409 -9.89143 -9.89132 -9.88817 -9.19727 -7.02240 -7.01003 -7.00900 -0.97705 -0.96740 -0.91269 -0.83524 -0.80691 -0.76354 -0.72160 -0.69946 -0.68078 -0.64457 -0.62694 -0.62606 -0.62350 -0.57579 -0.55975 -0.52251 -0.50230 -0.49404 -0.46728 -0.44716 -0.43841 -0.43103 -0.42896 -0.42183 -0.41155 -0.40335 -0.39042 -0.38947 -0.37725 -0.37153 -0.36896 -0.35200 -0.34764 -0.34437 -0.34160 -0.33858 -0.32717 -0.31434 -0.31272 -0.30704 -0.30229 -0.30149 -0.29547 -0.29025 -0.28198 -0.26628 -0.25272 -0.21143 -0.20606 -0.19104 -0.18651</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.03545 -0.03266 -0.02342 0.04170 0.04560 0.05386 0.08401 0.09150 0.09423 0.10034 0.10243 0.10582 0.11094 0.11500 0.11877 0.12456 0.13408 0.14435 0.15093 0.15698 0.15815 0.16245 0.16627 0.16930 0.16976 0.17679 0.17843 0.19061 0.19656 0.20879 0.20961 0.21777 0.22553 0.23299 0.23492 0.24475 0.25333 0.26369 0.26712 0.27488 0.27953 0.28427 0.28679 0.29579 0.29875 0.30902 0.32259 0.33088 0.33556 0.34696 0.35856 0.36333 0.36809 0.36972 0.37519 0.37708 0.38584 0.38843 0.40432 0.40538 0.41687 0.42272 0.42587 0.44234 0.44534 0.46355 0.47479 0.49704 0.50453 0.50888 0.51875 0.53092 0.54413 0.55522 0.56136 0.58885 0.60614 0.62452 0.64183 0.65430 0.67806 0.68418 0.69601 0.71244 0.72348 0.73947 0.75085 0.77053 0.78543 0.80272 0.81125 0.82814 0.84229 0.85911 0.86674 0.88486 0.90716 0.92131 0.95173 0.95569 0.96806 0.97347 1.00366 1.01940 1.02464 1.03629 1.05091 1.05612 1.06710 1.07579 1.08144 1.08678 1.10909 1.12030 1.12953 1.13952 1.14814 1.15746 1.16240 1.18151 1.20930 1.23852 1.25353 1.27110 1.28880 1.30709 1.34120 1.38118 1.44996 1.51759 1.70702 1.78819 1.80764 5.87718 5.90375 5.94249 8.84053 22.28673 22.48659 22.51379 22.53532 22.56580 22.60206 22.63311 22.63967 22.64534 22.66807 22.68820 22.70980 22.79406 31.50129 41.51225 41.56527 41.57308 217.74773</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.088410 -0.479432 -0.263956 -0.424598 -0.421509 0.281020 -0.481391 -0.159012 -0.688401 -0.699979 -0.707541 0.634085 -0.578410 -0.610175 0.393601 0.418264 -0.515376 -0.535988 0.276816 0.228643 0.245382 0.223836 0.219967 0.215747 0.206883 0.235537 0.221330 0.214448 0.202634 0.211298 0.232279 0.311843 0.363985 0.268747 0.357018 0.223990 0.245650 0.221177</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 O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.088410 -0.115447 -0.263956 -0.067581 -0.144693 0.281020 -0.007366 0.064823 -0.045804 -0.028664 -0.061330 0.634085 -0.266567 -0.610175 0.393601 0.418264 -0.246629 0.154828</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">-7.76998759e-01 2.33786054e-01 1.02528284e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30175680e+02 -1.40938999e+01 1.81202099e+02 7.53801630e+00 1.10269348e+00 1.10442378e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.1052 -4.5170 0.0016 0.0018 0.0020 7.1495 24.3201 28.6889 48.9757</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">23.9389 28.6666 48.9674 73.2287 82.9372 94.2740 127.7350 151.8388 184.7131 196.6333 198.6326 223.7536 239.9996 247.2973 252.3889 259.0280 267.8703 275.7420 311.3489 320.2041 345.2242 346.9015 366.2237 409.7594 441.3858 444.2925 456.4511 465.3028 508.7939 520.8930 579.4025 595.6007 606.6853 619.1105 649.9388 695.0563 720.3117 736.6683 801.5149 837.0735 852.6611 860.2400 904.0292 908.2415 920.7558 926.6236 949.0067 974.3860 991.8410 1006.5436 1023.8255 1030.3243 1044.5031 1072.7265 1095.2580 1112.8053 1135.2571 1157.0529 1177.2002 1198.7171 1214.3744 1236.7480 1240.0994 1258.8318 1280.8827 1320.2807 1327.6711 1335.9355 1375.1914 1383.2918 1389.6304 1399.7871 1404.7468 1429.9755 1435.8665 1441.9116 1453.5726 1457.6385 1461.0291 1462.4252 1465.8238 1467.9463 1474.3138 1484.9429 1488.5538 1495.8601 1593.5864 1613.8698 2959.7678 2960.4710 2970.5168 2974.9413 2983.7072 2992.8145 3048.1308 3062.1408 3064.3688 3071.0461 3072.6564 3081.0974 3087.0762 3093.1925 3100.5143 3125.8979 3184.5901 3187.6053 3452.4258 3502.5866</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.2926 5.1469 3.7071 5.4298 3.5257 3.8967 5.0008 5.9765 4.5587 1.2654 1.5697 2.6371 1.7690 1.9172 2.3826 3.5665 1.7946 1.1139 7.2542 5.6405 3.2032 3.6123 2.4473 2.4146 1.1151 2.4494 3.9685 2.3743 3.9723 6.2669 3.2021 5.2823 3.6880 5.2922 3.0407 2.9589 3.1896 2.6522 1.1627 1.6616 2.4463 2.4797 1.5524 1.6438 5.1202 1.6697 1.2211 4.6743 5.6927 1.8177 1.4351 2.1916 2.7135 4.1414 3.2422 1.2596 1.6565 1.4871 1.3790 1.3910 2.4538 2.2568 1.8327 1.8254 1.2298 1.3348 2.2979 1.3549 1.2103 1.2260 6.0557 1.4495 1.3150 1.7225 1.2639 2.1053 1.0850 1.0527 1.1114 2.1866 1.0500 1.0500 1.0897 1.0576 1.1017 1.0606 7.6132 7.0175 1.0339 1.0815 1.0356 1.0366 1.0366 1.0585 1.1039 1.1044 1.0989 1.0983 1.0997 1.0989 1.1006 1.0966 1.0662 1.0995 1.0914 1.0915 1.0751 1.0647</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0011 0.0025 0.0052 0.0172 0.0143 0.0204 0.0481 0.0812 0.0916 0.0288 0.0365 0.0778 0.0600 0.0691 0.0894 0.1410 0.0759 0.0499 0.4143 0.3407 0.2249 0.2561 0.1934 0.2389 0.1280 0.2849 0.4872 0.3029 0.6059 1.0018 0.6333 1.1040 0.7998 1.1952 0.7568 0.8422 0.9751 0.8480 0.4401 0.6860 1.0479 1.0812 0.7475 0.7989 2.5575 0.8447 0.6480 2.6147 3.2995 1.0850 0.8863 1.3708 1.7442 2.8079 2.2915 0.9190 1.2579 1.1730 1.1259 1.1777 2.1320 2.0338 1.6605 1.7043 1.1888 1.3709 2.3865 1.4248 1.3486 1.3821 6.8899 1.6733 1.5289 2.0753 1.5353 2.5789 1.3507 1.3178 1.3977 2.7553 1.3292 1.3331 1.3955 1.3740 1.4383 1.3982 11.3912 10.7688 5.3363 5.5846 5.3841 5.4055 5.4371 5.5859 6.0431 6.1016 6.0799 6.1032 6.1172 6.1466 6.1801 6.1819 6.0391 6.3298 6.5216 6.5341 7.5498 7.6956</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.2761 1.5036 1.0119 1.6326 2.8520 2.1189 3.2196 2.6471 1.1525 0.1229 1.0615 6.7482 0.7636 1.5926 2.8065 1.6423 2.4298 0.7636 9.0941 2.2153 3.4897 7.0829 0.4423 1.4731 141.5963 3.7523 0.7482 0.1588 3.8742 1.3011 7.1393 23.3133 45.9434 0.5516 37.3056 7.7449 10.7413 24.4851 61.1080 23.5538 15.9427 20.5110 21.9991 13.1133 34.2535 12.2818 0.0853 47.4716 55.5660 16.9109 2.5178 8.4188 12.7007 26.5972 48.5826 0.1777 128.5049 76.4935 70.0974 19.9215 91.6557 3.5555 164.2426 23.1321 6.0284 14.5685 44.9562 12.9762 32.9134 21.8937 30.7597 123.9817 35.4920 98.0935 5.2735 53.7217 7.7091 0.3724 6.5626 32.6404 13.0792 2.6420 23.0015 16.7928 8.8487 22.5756 114.1321 113.9497 70.9978 21.6695 23.2881 40.9743 10.9193 24.4345 47.0081 19.6985 3.0354 57.7487 8.1981 59.5856 3.9241 164.6864 231.3824 23.6634 1.5378 6.0273 0.2483 44.3762</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.02 0.02 0.08 -0.03 0.01 0.09 -0.01 -0.01 -0.07 0.03 -0.01 0.03 0.01 0.05 0.07 -0.01 -0.03 -0.04 -0.02 0.11 0.02 -0.01 0.03 0.03 -0.06 0.10 -0.17 -0.01 -0.19 -0.14 0.03 -0.10 0.08 0.00 0.02 0.03 -0.01 0.01 -0.01 0.01 0.01 0.04 0.00 -0.01 -0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 0.00 -0.03 -0.11 0.01 0.13 0.14 -0.06 0.13 -0.07 -0.02 0.20 0.06 0.02 0.01 -0.01 -0.09 0.15 -0.24 -0.07 0.04 -0.26 -0.07 0.21 -0.10 0.03 -0.28 -0.05 -0.04 -0.15 -0.23 -0.02 -0.26 -0.22 0.03 0.02 0.16 0.02 -0.16 0.00 0.07 -0.20 0.17 -0.02 0.02 -0.02 -0.01 0.02 0.16 0.02 -0.03 -0.03 0.04 -0.01 0.06 -0.02 -0.01 -0.11 -0.01 -0.03 -0.15 0.03 -0.05 -0.11 0.10 0.10 -0.06 -0.05 0.16 -0.12 -0.11 -0.05 0.06 0.10 -0.02 -0.01 0.06 -0.01 0.01 -0.01 -0.11 0.04 0.00 0.08 -0.03 -0.02 0.13 -0.05 -0.06 -0.17 0.07 -0.09 -0.07 0.06 0.08 -0.19 0.04 -0.01 0.08 -0.04 -0.06 0.04 -0.01 0.04 0.06 -0.04 -0.05 -0.01 0.02 0.05 0.00 -0.01 0.00 -0.03 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                        inline="InChI=1S/C13H20ClNO3/c1-13(2,3)15-7-11(17)9-5-8(18-4)6-10(16)12(9)14/h5-6,11,15-17H,7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,18,13,17,7,15,12,16,8,14,6,1,5,4,2,3/E:(1,2,3)/CRV:5.3,6.3,8.3,9.3,10.3,12.3/rA:38ClOOONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s7;s6;s6;s6;s8;s12;s1s12;s3s13;s4s14;s15s16;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s2;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
