<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244109</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.75142"
                        y3="1.24184"
                        z3="-0.59315"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.52599"
                        y3="-1.85019"
                        z3="0.61081"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.24633"
                        y3="1.1985"
                        z3="0.86578"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.96495"
                        y3="0.44428"
                        z3="0.39662"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.54882"
                        y3="0.68138"
                        z3="0.32255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.94108"
                        y3="-0.95204"
                        z3="0.2636"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.77808"
                        y3="-0.6937"
                        z3="0.18492"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.15829"
                        y3="1.12933"
                        z3="0.12009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.57765"
                        y3="1.57202"
                        z3="-0.02138"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.07105"
                        y3="-1.67429"
                        z3="-0.12673"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.99895"
                        y3="-1.19169"
                        z3="-0.27303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.28238"
                        y3="0.39602"
                        z3="-0.26234"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.8061"
                        y3="1.08391"
                        z3="-0.47497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26491"
                        y3="-0.99563"
                        z3="-0.38732"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.02043"
                        y3="-0.29386"
                        z3="-0.59685"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.13815"
                        y3="2.28179"
                        z3="0.63819"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.28429"
                        y3="1.14154"
                        z3="1.98343"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.21115"
                        y3="2.2142"
                        z3="0.20411"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.42275"
                        y3="2.64582"
                        z3="0.06709"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0303"
                        y3="-2.76038"
                        z3="-0.23213"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.15883"
                        y3="-2.26512"
                        z3="-0.3816"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.60147"
                        y3="1.78109"
                        z3="-0.73612"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.16013"
                        y3="-1.53905"
                        z3="-0.68737"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.98011"
                        y3="-0.66737"
                        z3="-0.9498"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C13H9ClS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.6570999999999</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/C13H9ClS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,9,11,14,10,3,8,5,4,12,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24ClSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s4;s5;s6;s7;s1s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s13;s14;s15;/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-31125.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=000244109.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244109</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 6 7 4 5 16 17 6 8 7 9 10 11 12 18 13 19 14 20 15 21 14 15 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7271 1.7549 1.7569 1.5021 1.503 1.1122 1.1197 1.4028 1.4035 1.4008 1.4036 1.3967 1.3958 1.3956 1.0894 1.3975 1.0885 1.3978 1.092 1.398 1.0907 1.3974 1.3997 1.0894 1.0894 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">6 4 4 4 5 5 16 3 3 6 3 3 7 2 2 4 2 2 5 4 4 12 5 5 13 6 6 14 7 7 15 1 1 8 9 9 15 10 10 12 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 5 16 17 16 17 17 6 8 8 7 9 9 4 10 10 5 11 11 12 18 18 13 19 19 14 20 20 15 21 21 8 14 14 15 22 22 12 23 23 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">102.1772 114.4049 110.2872 108.2739 110.209 108.2921 104.8976 121.0438 120.1394 118.7911 121.0022 120.3619 118.6103 120.3241 117.8383 121.832 120.3788 117.9073 121.7089 118.8411 120.8064 120.3523 120.1475 120.1159 119.7363 119.4737 120.7378 119.7884 119.0757 120.7981 120.126 118.7036 118.7661 122.5303 120.4419 119.7384 119.8196 118.5254 120.733 120.7404 120.009 119.9263 120.0635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 7 6 6 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 2 2 4 4 2 2 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 8 8 9 9 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 10 5 11 6 8 6 8 6 8 7 9 7 9 7 9 2 10 2 10 12 18 12 18 2 11 2 11 13 19 13 19 14 20 14 20 15 21 15 21 1 14 1 14 15 22 15 22 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">30.5549 -150.2858 -30.5208 150.2809 -39.2089 142.6563 -164.1092 17.7559 81.6408 -96.494 39.2532 -142.6167 164.1949 -17.675 -81.5863 96.5438 1.3756 -177.7495 179.535 0.41 177.4512 -2.374 -0.7254 179.4494 -1.4783 177.689 -179.6404 -0.4732 -177.4089 2.4044 0.7654 -179.4212 -178.806 1.333 0.3399 -179.5211 178.9062 -1.2716 -0.2808 179.5413 -179.6597 0.3172 0.1663 -179.8568 -0.3114 179.7434 179.8745 -0.0707 -0.7471 179.6385 179.1153 -0.4991 0.7457 -179.6452 -179.0777 0.5314 -179.5943 0.02 0.4288 -179.9569 -0.4568 179.9347 179.4884 -0.1202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6786 NPrTT= 33751 LenC2= 6091 LenP2D= 20185.</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= 184 RedAO= T EigKep= 5.15D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 7 out of a maximum of 143</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="66">0.00427 0.01416 0.01566 0.01613 0.01864 0.01889 0.02079 0.02088 0.02100 0.02103 0.02110 0.02114 0.02117 0.02121 0.02126 0.02129 0.02137 0.02153 0.02292 0.04915 0.07038 0.10010 0.10968 0.14456 0.15998 0.15999 0.15999 0.16000 0.16005 0.16111 0.16165 0.20839 0.22013 0.22496 0.22737 0.22908 0.24263 0.24629 0.24907 0.25052 0.26588 0.28945 0.31171 0.31242 0.31681 0.31896 0.32388 0.34598 0.34751 0.34883 0.34893 0.34962 0.34982 0.35125 0.39142 0.41391 0.41713 0.41923 0.44394 0.45018 0.45502 0.45869 0.46080 0.46222 0.46703 0.49551</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24171925D-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">0.00039774 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000535 0.00000534</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.45056 3.47597 3.48484 2.87607 2.87765 2.08482 2.10261 2.68037 2.67391 2.67822 2.67444 2.66886 2.66826 2.65947 2.06796 2.67071 2.07211 2.67014 2.06844 2.67048 2.06920 2.66060 2.67246 2.06972 2.06628 2.06985 1.71996 1.96943 1.92957 1.87901 1.92794 1.88310 1.87084 2.08605 2.12454 2.07231 2.08638 2.13195 2.06456 2.08613 2.08208 2.11493 2.08458 2.07823 2.12033 2.08547 2.09718 2.10040 2.11002 2.07888 2.09417 2.09428 2.09943 2.08943 2.08350 2.09725 2.10237 2.07412 2.07751 2.13155 2.09305 2.09375 2.09638 2.06739 2.10767 2.10801 2.09445 2.08894 2.09968 0.61816 -2.53333 -0.61825 2.53274 -0.84157 2.32618 -3.01048 0.15727 1.23440 -1.88104 0.84094 -2.32726 3.01075 -0.15746 -1.23266 1.88232 0.03745 -3.09405 -3.12951 0.02217 3.08679 -0.03699 -0.02884 3.13056 -0.03734 3.09462 3.12983 -0.02139 -3.08560 0.03961 0.02971 -3.12828 -3.12899 0.02359 0.00254 -3.12807 3.12838 -0.02443 -0.00362 3.12676 -3.13012 0.01151 -0.00637 3.13526 -0.01313 3.12946 -3.13819 0.00440 -0.02007 3.13750 3.11060 -0.01502 0.02079 -3.13700 -3.10956 0.01584 -3.12833 -0.00271 0.01323 3.13884 -0.01260 -3.13790 3.12800 0.00270</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00009 0.00003 0.00002 0.00004 0.00004 0.00000 -0.00003 0.00005 -0.00008 0.00005 -0.00004 0.00002 0.00002 0.00005 0.00003 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00007 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00037 0.00000 -0.00009 0.00013 0.00015 -0.00005 -0.00004 0.00017 -0.00013 0.00019 -0.00009 0.00008 0.00007 0.00017 0.00005 0.00013 0.00003 -0.00001 0.00003 0.00005 0.00005 0.00006 -0.00001 0.00002 0.00005 0.00003 0.00000 -0.00005 0.00002 -0.00006 0.00002 -0.00004 0.00012 -0.00024 0.00014 0.00009 -0.00022 0.00014 0.00007 0.00011 0.00020 -0.00030 0.00011 0.00013 -0.00024 0.00028 -0.00014 -0.00015 0.00011 -0.00010 -0.00001 0.00015 -0.00006 -0.00010 0.00018 -0.00011 -0.00007 0.00022 0.00021 -0.00043 -0.00012 0.00008 0.00004 0.00021 -0.00009 -0.00012 0.00000 -0.00004 0.00003 -0.00012 -0.00001 0.00009 0.00001 -0.00061 -0.00036 -0.00062 -0.00037 -0.00074 -0.00049 0.00058 0.00036 0.00059 0.00038 0.00072 0.00050 0.00037 0.00025 0.00013 0.00001 -0.00023 -0.00025 0.00002 0.00000 -0.00030 -0.00021 -0.00009 -0.00001 0.00021 0.00024 0.00000 0.00003 -0.00013 -0.00004 -0.00002 0.00008 0.00007 0.00004 -0.00001 -0.00005 0.00000 -0.00006 0.00002 -0.00004 0.00003 -0.00003 0.00000 -0.00005 -0.00001 0.00002 -0.00011 -0.00007 0.00004 0.00007 0.00007 0.00011 -0.00001 -0.00004 0.00005 0.00002 -0.00004 -0.00008 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00021 0.00002 0.00002 0.00001 -0.00002 0.00005 -0.00006 -0.00001 -0.00013 -0.00001 -0.00007 -0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00002 -0.00008 0.00002 -0.00004 0.00001 0.00005 0.00003 -0.00003 0.00001 -0.00001 -0.00008 -0.00010 0.00005 -0.00002 0.00003 -0.00003 0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00007 0.00004 0.00006 -0.00008 0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00010 -0.00005 -0.00004 0.00005 -0.00001 -0.00003 0.00006 -0.00004 0.00000 -0.00008 0.00008 0.00003 -0.00013 0.00010 0.00003 -0.00011 0.00008 -0.00004 -0.00006 0.00002 0.00009 -0.00013 -0.00013 -0.00013 -0.00013 -0.00024 -0.00023 0.00011 0.00007 0.00013 0.00008 0.00021 0.00017 0.00009 0.00011 0.00009 0.00011 0.00006 -0.00013 0.00007 -0.00012 -0.00007 -0.00015 -0.00003 -0.00010 -0.00007 0.00023 -0.00012 0.00018 -0.00023 0.00000 -0.00025 -0.00002 0.00015 -0.00017 0.00022 -0.00010 -0.00015 -0.00011 0.00004 0.00008 0.00020 0.00019 -0.00009 -0.00010 0.00021 0.00012 -0.00002 -0.00010 -0.00013 -0.00019 0.00019 0.00013 0.00001 0.00010 -0.00003 0.00005 -0.00008 -0.00002 -0.00007 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00058 0.00002 -0.00006 0.00014 0.00013 0.00000 -0.00010 0.00016 -0.00026 0.00017 -0.00016 0.00004 0.00003 0.00017 0.00009 0.00009 0.00005 -0.00010 0.00004 0.00001 0.00006 0.00011 0.00002 -0.00001 0.00007 0.00002 -0.00009 -0.00018 0.00008 -0.00007 0.00006 -0.00007 0.00019 -0.00025 0.00015 0.00009 -0.00026 0.00015 0.00010 0.00012 0.00014 -0.00026 0.00015 0.00007 -0.00022 0.00029 -0.00018 -0.00010 0.00009 -0.00011 0.00003 0.00011 0.00004 -0.00015 0.00013 -0.00006 -0.00007 0.00019 0.00027 -0.00046 -0.00013 0.00000 0.00013 0.00024 -0.00022 -0.00002 0.00003 -0.00015 0.00012 -0.00017 -0.00008 0.00012 0.00011 -0.00074 -0.00048 -0.00074 -0.00049 -0.00097 -0.00072 0.00069 0.00043 0.00071 0.00045 0.00093 0.00067 0.00046 0.00036 0.00021 0.00012 -0.00016 -0.00037 0.00009 -0.00012 -0.00037 -0.00035 -0.00012 -0.00011 0.00015 0.00047 -0.00011 0.00021 -0.00036 -0.00004 -0.00027 0.00005 0.00023 -0.00013 0.00021 -0.00014 -0.00015 -0.00016 0.00006 0.00004 0.00023 0.00017 -0.00009 -0.00016 0.00019 0.00014 -0.00012 -0.00018 -0.00010 -0.00012 0.00026 0.00024 0.00001 0.00006 0.00002 0.00007 -0.00012 -0.00010 -0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.44997 3.47598 3.48478 2.87621 2.87778 2.08482 2.10252 2.68053 2.67365 2.67840 2.67429 2.66889 2.66829 2.65964 2.06804 2.67081 2.07216 2.67005 2.06849 2.67049 2.06926 2.66072 2.67248 2.06971 2.06634 2.06987 1.71987 1.96925 1.92965 1.87894 1.92800 1.88303 1.87103 2.08580 2.12469 2.07240 2.08612 2.13211 2.06466 2.08626 2.08222 2.11466 2.08474 2.07830 2.12011 2.08576 2.09699 2.10030 2.11011 2.07877 2.09419 2.09439 2.09947 2.08928 2.08363 2.09719 2.10230 2.07431 2.07778 2.13109 2.09293 2.09375 2.09651 2.06763 2.10745 2.10799 2.09448 2.08879 2.09980 0.61799 -2.53341 -0.61813 2.53285 -0.84231 2.32569 -3.01123 0.15677 1.23343 -1.88176 0.84163 -2.32683 3.01146 -0.15700 -1.23173 1.88300 0.03791 -3.09369 -3.12930 0.02229 3.08663 -0.03736 -0.02875 3.13044 -0.03771 3.09427 3.12971 -0.02149 -3.08545 0.04007 0.02959 -3.12807 -3.12935 0.02355 0.00227 -3.12802 3.12860 -0.02456 -0.00341 3.12662 -3.13027 0.01135 -0.00631 3.13530 -0.01290 3.12963 -3.13828 0.00424 -0.01988 3.13764 3.11047 -0.01520 0.02069 -3.13712 -3.10930 0.01608 -3.12832 -0.00266 0.01325 3.13891 -0.01272 -3.13799 3.12794 0.00267</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">0.000086 0.000021 0.002078 0.000398</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.391918e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 6 7 4 5 16 17 6 8 7 9 10 11 12 18 13 19 14 20 15 21 14 15 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.826 1.8394 1.8441 1.522 1.5228 1.1032 1.1127 1.4184 1.415 1.4173 1.4153 1.4123 1.412 1.4073 1.0943 1.4133 1.0965 1.413 1.0946 1.4132 1.095 1.4079 1.4142 1.0952 1.0934 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">6 4 4 4 5 5 16 3 3 6 3 3 7 2 2 4 2 2 5 4 4 12 5 5 13 6 6 14 7 7 15 1 1 8 9 9 15 10 10 12 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">7 5 16 17 16 17 17 6 8 8 7 9 9 4 10 10 5 11 11 12 18 18 13 19 19 14 20 20 15 21 21 8 14 14 15 22 22 12 23 23 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">98.5467 112.8398 110.5562 107.6595 110.463 107.8934 107.1914 119.5217 121.727 118.7348 119.5407 122.152 118.2903 119.5266 119.2946 121.1763 119.4379 119.0741 121.4858 119.4887 120.1593 120.3441 120.8954 119.1111 119.9868 119.9935 120.2882 119.7153 119.376 120.1637 120.4572 118.8385 119.0327 122.1288 119.9232 119.963 120.1138 118.4527 120.7607 120.7803 120.0034 119.6872 120.3029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 6 6 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 2 2 4 4 2 2 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 8 8 9 9 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 10 5 11 6 8 6 8 6 8 7 9 7 9 7 9 2 10 2 10 12 18 12 18 2 11 2 11 13 19 13 19 14 20 14 20 15 21 15 21 1 14 1 14 15 22 15 22 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">35.418 -145.1492 -35.4231 145.1153 -48.2186 133.2801 -172.488 9.0107 70.7259 -107.7754 48.1825 -133.3422 172.5031 -9.0216 -70.626 107.8493 2.1457 -177.2761 -179.308 1.2701 176.8602 -2.1192 -1.6525 179.3681 -2.1397 177.3086 179.3263 -1.2255 -176.7916 2.2694 1.702 -179.2371 -179.2779 1.3517 0.1453 -179.2252 179.2428 -1.3996 -0.2074 179.1502 -179.3425 0.6597 -0.3651 179.6372 -0.7522 179.3049 -179.8049 0.2521 -1.15 179.7653 178.2241 -0.8606 1.1912 -179.7367 -178.1646 0.9075 -179.2399 -0.1554 0.7579 179.8424 -0.7218 -179.7881 179.221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.751423"
                                 y3="1.241842"
                                 z3="-0.59315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.525993"
                                 y3="-1.850193"
                                 z3="0.610807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.246325"
                                 y3="1.198504"
                                 z3="0.865776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.96495"
                                 y3="0.444275"
                                 z3="0.396616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.548822"
                                 y3="0.681379"
                                 z3="0.322554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.941082"
                                 y3="-0.952044"
                                 z3="0.263603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.778077"
                                 y3="-0.6937"
                                 z3="0.184918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.158285"
                                 y3="1.129327"
                                 z3="0.120093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.577651"
                                 y3="1.572022"
                                 z3="-0.021375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.071048"
                                 y3="-1.67429"
                                 z3="-0.126728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.99895"
                                 y3="-1.191694"
                                 z3="-0.273029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.282383"
                                 y3="0.396022"
                                 z3="-0.262343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.806104"
                                 y3="1.083912"
                                 z3="-0.474971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.26491"
                                 y3="-0.99563"
                                 z3="-0.387319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.020426"
                                 y3="-0.293859"
                                 z3="-0.596846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.138148"
                                 y3="2.281794"
                                 z3="0.638188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.284292"
                                 y3="1.141538"
                                 z3="1.98343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.21115"
                                 y3="2.2142"
                                 z3="0.204107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.422753"
                                 y3="2.645815"
                                 z3="0.067089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.030297"
                                 y3="-2.76038"
                                 z3="-0.232131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.158832"
                                 y3="-2.265117"
                                 z3="-0.381601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.601474"
                                 y3="1.781087"
                                 z3="-0.736116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.160133"
                                 y3="-1.539046"
                                 z3="-0.687367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.980113"
                                 y3="-0.667367"
                                 z3="-0.949804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.6570999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,9,11,14,10,3,8,5,4,12,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24ClSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s4;s5;s6;s7;s1s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.233884 0.000000 5.206518 3.072096 0.000000 3.994137 2.744699 1.502052 0.000000 6.391066 2.745565 1.502999 2.526015 0.000000 4.479493 1.754859 2.529309 1.402843 2.978451 0.000000 6.854640 1.756864 2.527898 2.977247 1.400837 2.732537 0.000000 2.691791 4.040258 2.518527 1.403499 3.739557 2.415426 4.338499 0.000000 7.358755 4.039865 2.522228 3.741197 1.403574 4.339770 2.411508 4.758685 0.000000 3.988206 2.705461 3.822071 2.446561 4.342176 1.396718 3.984274 2.815812 5.670983 0.000000 8.129751 2.707453 3.819276 4.340198 2.442538 3.983624 1.395795 5.669105 2.806947 5.095015 0.000000 1.727114 4.506839 3.790569 2.409782 4.874841 2.752379 5.195747 1.395561 5.981726 2.402481 6.478897 0.000000 8.559800 4.532881 3.805622 4.892009 2.427633 5.217891 2.776374 5.994172 1.397533 6.501528 2.422945 7.124960 0.000000 2.694136 4.012166 4.325881 2.824482 5.146678 2.413664 5.084322 2.448985 6.392360 1.397782 6.267970 1.397362 7.370985 0.000000 8.905264 4.011442 4.313960 5.136709 2.811621 5.078400 2.408144 6.380904 2.427814 6.263598 1.397991 7.342945 1.399657 7.322056 0.000000 5.148359 4.150240 1.112212 2.156770 2.156607 3.429688 3.427592 2.621108 2.624876 4.595241 4.591255 4.008382 4.015961 4.834664 4.819894 0.000000 5.657495 3.300450 1.119749 2.136530 2.137590 2.973623 2.972228 3.072191 3.076370 4.234298 4.231424 4.280241 4.295371 4.773340 4.762025 1.769525 0.000000 2.834446 4.916975 2.740188 2.173179 4.062137 3.411996 4.936617 1.089405 4.836926 3.905052 6.242829 2.161223 6.160036 3.429753 6.764941 2.390020 3.247126 0.000000 7.340018 4.909930 2.733029 4.053628 2.165185 4.929360 3.403212 4.825811 1.088508 6.236595 3.895402 6.141553 2.155697 6.768761 3.411019 2.382873 3.241640 4.655977 0.000000 4.853106 2.841409 4.696932 3.435127 4.996346 2.168460 4.353023 3.907718 6.328294 1.091953 5.268375 3.395807 6.992934 2.159327 6.544310 5.557259 5.048861 4.996945 7.010430 0.000000 8.655383 2.844095 4.694179 4.995198 3.430715 4.353130 2.167205 6.328166 3.897585 5.269315 1.090682 6.970304 3.412283 6.547984 2.162067 5.553278 5.045954 7.017410 4.986019 5.214852 0.000000 9.369520 5.622272 4.676835 5.835685 3.413037 6.260141 3.865805 6.844869 2.156484 7.538802 3.408806 8.018608 1.089432 8.349360 2.159262 4.696882 5.142277 6.890824 2.477845 8.053528 4.310297 0.000000 2.844616 4.872560 5.415100 3.913793 6.208252 3.407522 6.061174 3.432142 7.451176 2.167229 7.179471 2.166928 8.389634 1.089382 8.275278 5.901791 5.837088 4.322050 7.836878 2.497018 7.361245 9.369707 0.000000 9.923461 4.865570 5.402458 6.196158 3.900227 6.050946 3.397252 7.438381 3.413014 7.170092 2.158228 8.358962 2.161190 8.270704 1.088617 5.887605 5.824666 7.832573 4.307126 7.351300 2.488518 2.486756 9.185466 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2466190 0.2622530 0.2262070</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74381 1.22405 0.97428 1.01002 1.08610 0.92595 1.78871 1.79866 1.80170 0.22796 0.22725 0.22764 0.75040 0.87600 0.90759 0.64493 0.85351 0.95071 0.74100 1.22741 0.97717 1.00712 1.07399 0.86292 1.78997 1.79998 1.80861 0.21146 0.21015 0.20901 0.60198 0.72815 0.83399 0.24130 0.56937 0.85273 1.17417 0.81411 0.71637 0.73527 0.87540 0.91781 0.92057 0.08249 0.22750 0.23754 1.17434 0.81391 0.75670 0.33289 0.90476 0.90758 0.79292 -0.12887 -0.33962 0.14568 1.17433 0.81392 0.75541 0.33577 0.89593 0.91047 0.80239 -0.07476 -0.32698 0.13351 1.17428 0.81383 0.73966 0.67495 0.88350 0.92303 0.83421 0.08497 0.02930 0.25091 1.17429 0.81381 0.74144 0.66941 0.89600 0.90892 0.83217 0.07875 0.01326 0.23949 1.17433 0.81398 0.74980 0.53295 0.89862 0.94423 0.79709 0.04285 0.24089 0.21379 1.17436 0.81402 0.75378 0.53483 0.90458 0.93944 0.78547 0.07783 0.21878 0.22472 1.17435 0.81403 0.75302 0.51865 0.90194 0.94840 0.78026 -0.04233 0.19063 0.21050 1.17434 0.81403 0.75249 0.51946 0.89695 0.94984 0.78595 -0.00970 0.18794 0.20764 1.17437 0.81396 0.75364 0.60131 0.83058 0.92413 0.84580 -0.01432 -0.01872 0.23369 1.17438 0.81414 0.75506 0.50742 0.91483 0.92785 0.78156 0.10634 0.03042 0.22537 1.17435 0.81407 0.75243 0.51798 0.93327 0.90461 0.79383 0.14049 -0.02226 0.22237 1.17439 0.81414 0.75589 0.52093 0.91965 0.92039 0.78047 0.14284 -0.02017 0.22896 0.51072 0.25639 0.50163 0.24464 0.51479 0.22106 0.51974 0.23842 0.51485 0.22573 0.51634 0.22735 0.51871 0.24785 0.51362 0.22611 0.51859 0.24496</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6520 0.5638 0.1025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7486</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.2884 -92.1624 -104.8918</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4120 2.5706 3.2904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5075 6.6185 -6.1110 -5.4120 2.5706 3.2904</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-147.4486 14.7064 2.7633 -28.9064 -22.7845 -18.3864 -25.0116 5.0089 -3.1473 3.8584</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4738.5585 -998.1030 -264.8004 -218.8288 147.9038 -154.8045 44.9414 63.3087 38.1931 -903.0997 -883.6211 -233.0483 28.0257 27.0325 -41.1918</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="4.752952"
                                 y3="1.358176"
                                 z3="-0.843812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.547345"
                                 y3="-1.917196"
                                 z3="0.844075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.257117"
                                 y3="1.151339"
                                 z3="1.02781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.965443"
                                 y3="0.436281"
                                 z3="0.470695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.558066"
                                 y3="0.681189"
                                 z3="0.391121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.959453"
                                 y3="-0.97804"
                                 z3="0.363508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.817453"
                                 y3="-0.707293"
                                 z3="0.275162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.128189"
                                 y3="1.142992"
                                 z3="0.08246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.543523"
                                 y3="1.588135"
                                 z3="-0.066341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.095189"
                                 y3="-1.681325"
                                 z3="-0.094836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.033734"
                                 y3="-1.188399"
                                 z3="-0.25671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.255796"
                                 y3="0.429289"
                                 z3="-0.364428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.770176"
                                 y3="1.122683"
                                 z3="-0.591735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.265739"
                                 y3="-0.975795"
                                 z3="-0.453369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.018036"
                                 y3="-0.26685"
                                 z3="-0.679693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.148605"
                                 y3="2.244083"
                                 z3="0.921647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.310183"
                                 y3="0.930409"
                                 z3="2.117018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.154562"
                                 y3="2.235157"
                                 z3="0.145752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.35153"
                                 y3="2.665331"
                                 z3="0.005304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.070348"
                                 y3="-2.771985"
                                 z3="-0.183903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.20581"
                                 y3="-2.265799"
                                 z3="-0.349265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.526711"
                                 y3="1.838364"
                                 z3="-0.93089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.153454"
                                 y3="-1.507876"
                                 z3="-0.806123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.965138"
                                 y3="-0.634475"
                                 z3="-1.089047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.6570999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,9,11,14,10,3,8,5,4,12,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24ClSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s4;s5;s6;s7;s1s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.455244 0.000000 5.352247 3.087701 0.000000 4.113763 2.822551 1.521952 0.000000 6.466245 2.824594 1.522788 2.536614 0.000000 4.615860 1.839402 2.540787 1.418389 3.015246 0.000000 6.977714 1.844099 2.540795 3.015046 1.417255 2.791472 0.000000 2.791714 4.135613 2.565822 1.414972 3.727870 2.437972 4.362199 0.000000 7.341382 4.135327 2.572083 3.732026 1.415255 4.363584 2.431623 4.695230 0.000000 4.106488 2.814280 3.849372 2.465848 4.377660 1.412297 4.049000 2.830069 5.675194 0.000000 8.213538 2.815138 3.851489 4.377456 2.468327 4.046537 1.411981 5.674140 2.825896 5.155097 0.000000 1.825956 4.629294 3.847109 2.437868 4.879302 2.789921 5.238201 1.407331 5.921477 2.423713 6.495130 0.000000 8.530106 4.657151 3.868504 4.901631 2.460559 5.262596 2.813086 5.936805 1.413280 6.520113 2.448610 7.063763 0.000000 2.794936 4.136328 4.373683 2.852931 5.169900 2.446681 5.142148 2.463816 6.361686 1.412978 6.306127 1.407931 7.343490 0.000000 8.921764 4.134152 4.367074 5.162640 2.845500 5.135120 2.438915 6.351741 2.447724 6.301929 1.413159 7.313866 1.414204 7.321694 0.000000 5.284594 4.181059 1.103238 2.170855 2.170410 3.452737 3.451611 2.664662 2.672457 4.634294 4.636209 4.066622 4.082112 4.890401 4.882783 0.000000 5.880888 3.128176 1.112655 2.140506 2.144305 2.885993 2.889008 3.182809 3.191782 4.183213 4.188277 4.373203 4.398393 4.798721 4.796165 1.783468 0.000000 2.915470 5.002998 2.787271 2.180721 4.032199 3.435162 4.944862 1.094315 4.747170 3.924314 6.229055 2.175812 6.073220 3.450199 6.711360 2.430364 3.415146 0.000000 7.273467 4.995816 2.779255 4.023378 2.171465 4.936100 3.425297 4.731950 1.096516 6.219065 3.922409 6.048033 2.179168 6.709836 3.441533 2.422812 3.411215 4.528757 0.000000 4.968911 2.939340 4.719938 3.455761 5.041871 2.179905 4.425911 3.924454 6.349195 1.094572 5.344595 3.418484 7.031819 2.174367 6.602267 5.595260 4.966779 5.018688 7.010936 0.000000 8.758976 2.934795 4.718893 5.037154 3.456583 4.417667 2.178619 6.344902 3.920647 5.339188 1.094973 7.001149 3.443706 6.599689 2.182817 5.594708 4.968194 7.016924 5.017126 5.302962 0.000000 9.292486 5.752399 4.747414 5.839010 3.449582 6.301238 3.908327 6.767430 2.177864 7.545645 3.441627 7.929299 1.095250 8.298783 2.180316 4.771196 5.281405 6.779086 2.508335 8.082976 4.350543 0.000000 2.928323 4.998820 5.466980 3.946317 6.232725 3.442441 6.120607 3.452300 7.414989 2.184598 7.215233 2.180250 8.351629 1.093427 8.266158 5.964067 5.866348 4.348785 7.771029 2.514848 7.412282 9.303663 0.000000 9.923310 4.989913 5.462204 6.225039 3.940813 6.109725 3.431369 7.405883 3.442403 7.206425 2.174843 8.321083 2.182397 8.262441 1.095318 5.960535 5.864838 7.774936 4.349399 7.408529 2.510723 2.516379 9.164692 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1206362 0.2582513 0.2231033</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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6786 NPrTT= 33751 LenC2= 6066 LenP2D= 20060.</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= 184 RedAO= T EigKep= 5.76D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24.</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">-1357.79133380571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.85876968598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067435880273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03561468647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176845000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.03303609972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002578586748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04645933670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013423236972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04972698492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003267648225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04975095442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023969495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04976342634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012471920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04977385175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010425410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04977358085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000270895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04977399403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04977413767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04977416361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04977416402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04977416408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04977416408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1358.04977416</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">1.353985785144e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.380373325371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.578154810285e+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=148136804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122374 IEndB=      122374 NGot=   939524096 MDV=   794553013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553013 LenY=   794518716</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.49958065e-01 2.21832212e-01 4.03077662e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039464936 0.022623545 -0.008899014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004897940 -0.043959088 0.016704018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000599571 0.011592028 0.013086141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003827149 0.008849737 -0.000881883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000360461 0.010274882 -0.000755127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007708312 0.008344730 -0.002326166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006798068 0.009887923 -0.003079413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003517738 -0.000898344 -0.000872926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000900687 0.002076337 -0.001298959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006665613 -0.007366635 -0.002003158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008094720 -0.006325804 -0.002534126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017233587 -0.010217507 0.004206202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009806666 0.008357283 -0.002867181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002947449 -0.006062941 -0.000582637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008206282 -0.003864261 -0.002162147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000451896 -0.005064045 -0.000061092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109856 -0.001514291 -0.002609601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159296 0.003261942 0.000467841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001917778 0.004839796 0.000889317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916285 -0.001678796 -0.000397664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729839 -0.003024000 -0.000381245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003184396 0.002576243 -0.000998469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640808 -0.000943189 -0.000998985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003884665 -0.001765545 -0.001643727</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043959088</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009335011</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">1</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">-1358.06324746466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06326052342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013058762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06326027660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000246825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06326072428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06326074686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06326075135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06326075148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06326075151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06326075153</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">-1358.06326075</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.353065467472e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.342251899716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.559648418034e+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=148136804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122374 IEndB=      122374 NGot=   939524096 MDV=   794553013</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553013 LenY=   794518716</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=  17020 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"/>
                  </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="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-100.704919 -88.104950 -9.971969 -9.950338 -9.946421 -9.938735 -9.930992 -9.927847 -9.927127 -9.926923 -9.923367 -9.919040 -9.916927 -9.916492 -9.914830 -9.183928 -7.706303 -7.009689 -6.995949 -6.995640 -5.729321 -5.724530 -5.715651 -0.822971 -0.801751 -0.774318 -0.732028 -0.726907 -0.693307 -0.680014 -0.652207 -0.616332 -0.565600 -0.556556 -0.550991 -0.512592 -0.476286 -0.458933 -0.439841 -0.420149 -0.418208 -0.409797 -0.400768 -0.389899 -0.381188 -0.366660 -0.362354 -0.349592 -0.334749 -0.331039 -0.321980 -0.311880 -0.304975 -0.289625 -0.271253 -0.260996 -0.241054 -0.233320 -0.229082 -0.194228 -0.057321 -0.052654 -0.046450 -0.044938 -0.018240 0.000603 0.025385 0.076865 0.086021 0.095108 0.101595 0.118451 0.124978 0.126985 0.135668 0.146521 0.150333 0.156627 0.166520 0.175652 0.191167 0.210311 0.217315 0.227973 0.237289 0.255764 0.259941 0.264552 0.278180 0.281386 0.286756 0.321557 0.326034 0.328577 0.331753 0.337662 0.342956 0.349020 0.352220 0.355955 0.364957 0.369741 0.372397 0.380747 0.385261 0.394920 0.399876 0.407816 0.410846 0.419762 0.427539 0.437772 0.446058 0.462374 0.476758 0.480702 0.494186 0.503726 0.509772 0.530120 0.539592 0.545036 0.573361 0.595420 0.605907 0.610504 0.614590 0.636288 0.664167 0.683855 0.692428 0.708930 0.712946 0.737893 0.753326 0.769334 0.806164 0.822508 0.865373 0.880720 0.889523 0.905699 0.921170 0.938432 0.963067 0.985865 0.997072 1.015169 1.061735 1.082964 1.097784 1.111640 1.157099 1.168298 1.188288 1.204022 1.285000 1.288032 1.358890 1.414902 1.457618 5.130202 5.156670 5.252721 5.874090 5.905568 5.908101 7.505646 8.807510 22.246153 22.347157 22.501282 22.531944 22.558253 22.571486 22.641419 22.661265 22.666556 22.673574 22.677306 22.768359 22.780328 191.774365 217.709123</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">137.016895 121.095936 15.956499 15.954352 15.954350 15.955026 15.955037 15.954760 15.955083 15.954008 15.955491 15.954887 15.954967 15.956149 15.956096 21.398101 18.392431 20.479098 20.497553 20.497548 17.452650 17.460100 17.472531 1.658113 1.763369 2.086779 1.761270 1.845480 1.636739 1.869758 1.852369 1.823449 1.468758 1.533510 1.563769 1.648217 1.221145 1.251518 1.310584 1.372950 1.552308 1.306894 1.114079 1.419918 1.449284 1.269512 1.640200 1.214229 1.360219 1.266160 1.461441 1.643728 1.534068 1.804388 2.381000 1.591829 1.216228 1.273864 1.427076 1.758987 1.400707 1.582617 1.514183 1.486223 2.567094 2.048278 2.478842 1.680182 1.653922 1.204925 1.289127 1.330842 1.221736 1.207472 1.232372 1.355974 1.376654 1.421443 1.073047 1.320771 1.225045 1.181136 1.133786 1.175763 1.186442 1.291702 1.280040 1.351712 1.328140 1.367597 1.434108 1.871351 1.832727 1.489775 1.548774 1.580003 1.595165 1.568596 1.649499 1.731677 1.556866 2.244424 1.735422 2.071322 1.925265 1.690612 2.150333 1.702862 1.809646 2.107761 1.760751 2.330628 1.886305 2.026613 2.332606 1.975084 2.008970 2.090569 2.194665 1.795467 2.234898 2.204106 1.881667 2.837983 2.761493 2.563653 3.182503 2.759686 2.597668 2.464956 3.077518 2.409703 2.548149 2.399314 2.552014 2.782388 2.608111 2.633465 2.839379 2.765859 2.770097 2.790305 2.909161 2.989828 2.854788 3.094148 3.029361 3.122153 3.000449 2.981036 3.288449 2.752711 2.860075 2.896732 2.961031 2.749510 2.750662 2.737964 2.794465 3.020641 2.935096 13.854549 13.862995 13.875325 16.518965 16.514958 16.580836 29.820218 34.859984 57.410061 57.406065 57.410053 57.407438 57.406992 57.405185 57.406692 57.398424 57.398697 57.383086 57.394373 57.384586 57.385718 495.350221 561.922184</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.353065467472D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1108.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T19:00:04.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl S C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.019293 0.253711 -0.701231 0.639712 0.580018 -0.408657 -0.367541 -0.408532 -0.427830 -0.249455 -0.278943 -0.144446 -0.237371 -0.231144 -0.237495 0.232892 0.253729 0.264151 0.241845 0.259415 0.256309 0.233441 0.260267 0.236448</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.93873 -9.93099 -9.92785 -9.92713 -9.92692 -9.92337 -9.91904 -9.91693 -9.91649 -9.91483 -9.18393 -7.70630 -7.00969 -6.99595 -6.99564 -5.72932 -5.72453 -5.71565 -0.82297 -0.80175 -0.77432 -0.73203 -0.72691 -0.69331 -0.68001 -0.65221 -0.61633 -0.56560 -0.55656 -0.55099 -0.51259 -0.47629 -0.45893 -0.43984 -0.42015 -0.41821 -0.40980 -0.40077 -0.38990 -0.38119 -0.36666 -0.36235 -0.34959 -0.33475 -0.33104 -0.32198 -0.31188 -0.30497 -0.28963 -0.27125 -0.26100 -0.24105 -0.23332 -0.22908 -0.19423</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.05732 -0.05265 -0.04645 -0.04494 -0.01824 0.00060 0.02539 0.07687 0.08602 0.09511 0.10160 0.11845 0.12498 0.12698 0.13567 0.14652 0.15033 0.15663 0.16652 0.17565 0.19117 0.21031 0.21732 0.22797 0.23729 0.25576 0.25994 0.26455 0.27818 0.28139 0.28676 0.32156 0.32603 0.32858 0.33175 0.33766 0.34296 0.34902 0.35222 0.35596 0.36496 0.36974 0.37240 0.38075 0.38526 0.39492 0.39988 0.40782 0.41085 0.41976 0.42754 0.43777 0.44606 0.46237 0.47676 0.48070 0.49419 0.50373 0.50977 0.53012 0.53959 0.54504 0.57336 0.59542 0.60591 0.61050 0.61459 0.63629 0.66417 0.68385 0.69243 0.70893 0.71295 0.73789 0.75333 0.76933 0.80616 0.82251 0.86537 0.88072 0.88952 0.90570 0.92117 0.93843 0.96307 0.98587 0.99707 1.01517 1.06174 1.08296 1.09778 1.11164 1.15710 1.16830 1.18829 1.20402 1.28500 1.28803 1.35889 1.41490 1.45762 5.13020 5.15667 5.25272 5.87409 5.90557 5.90810 7.50565 8.80751 22.24615 22.34716 22.50128 22.53194 22.55825 22.57149 22.64142 22.66127 22.66656 22.67357 22.67731 22.76836 22.78033 191.77437 217.70912</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-100.70492 -88.10495 -9.97197 -9.95034 -9.94642 -9.93873 -9.93099 -9.92785 -9.92713 -9.92692 -9.92337 -9.91904 -9.91693 -9.91649 -9.91483 -9.18393 -7.70630 -7.00969 -6.99595 -6.99564 -5.72932 -5.72453 -5.71565 -0.82297 -0.80175 -0.77432 -0.73203 -0.72691 -0.69331 -0.68001 -0.65221 -0.61633 -0.56560 -0.55656 -0.55099 -0.51259 -0.47629 -0.45893 -0.43984 -0.42015 -0.41821 -0.40980 -0.40077 -0.38990 -0.38119 -0.36666 -0.36235 -0.34959 -0.33475 -0.33104 -0.32198 -0.31188 -0.30497 -0.28963 -0.27125 -0.26100 -0.24105 -0.23332 -0.22908 -0.19423 -0.05732 -0.05265 -0.04645 -0.04494 -0.01824 0.00060 0.02539 0.07687 0.08602 0.09511 0.10160 0.11845 0.12498 0.12698 0.13567 0.14652 0.15033 0.15663 0.16652 0.17565 0.19117 0.21031 0.21732 0.22797 0.23729 0.25576 0.25994 0.26455 0.27818 0.28139 0.28676 0.32156 0.32603 0.32858 0.33175 0.33766 0.34296 0.34902 0.35222 0.35596 0.36496 0.36974 0.37240 0.38075 0.38526 0.39492 0.39988 0.40782 0.41085 0.41976 0.42754 0.43777 0.44606 0.46237 0.47676 0.48070 0.49419 0.50373 0.50977 0.53012 0.53959 0.54504 0.57336 0.59542 0.60591 0.61050 0.61459 0.63629 0.66417 0.68385 0.69243 0.70893 0.71295 0.73789 0.75333 0.76933 0.80616 0.82251 0.86537 0.88072 0.88952 0.90570 0.92117 0.93843 0.96307 0.98587 0.99707 1.01517 1.06174 1.08296 1.09778 1.11164 1.15710 1.16830 1.18829 1.20402 1.28500 1.28803 1.35889 1.41490 1.45762 5.13020 5.15667 5.25272 5.87409 5.90557 5.90810 7.50565 8.80751 22.24615 22.34716 22.50128 22.53194 22.55825 22.57149 22.64142 22.66127 22.66656 22.67357 22.67731 22.76836 22.78033 191.77437 217.70912</array>
                        <matrix cols="184"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74383 1.22402 0.97459 1.01038 1.08767 0.92902 1.78871 1.79773 1.80111 0.22847 0.22770 0.22795 0.74386 0.85940 0.89683 0.69974 0.86808 0.95377 0.74105 1.22733 0.97821 1.00686 1.07870 0.88375 1.78866 1.79916 1.80756 0.21204 0.21065 0.20957 0.57924 0.71137 0.81478 0.27969 0.60903 0.85662 1.17420 0.81412 0.71660 0.74855 0.86217 0.92405 0.91629 0.08692 0.25064 0.22116 1.17440 0.81395 0.75716 0.36160 0.88839 0.90075 0.79155 -0.09989 -0.32583 0.13723 1.17439 0.81396 0.75592 0.36382 0.88014 0.90251 0.80104 -0.05231 -0.31597 0.11956 1.17440 0.81387 0.73804 0.68181 0.85510 0.90398 0.81917 0.10316 0.02159 0.23996 1.17442 0.81385 0.73974 0.67847 0.86943 0.88436 0.81926 0.09345 0.01733 0.22918 1.17436 0.81401 0.75073 0.54347 0.88397 0.94486 0.79684 0.05224 0.23908 0.21142 1.17440 0.81405 0.75338 0.54792 0.88941 0.93344 0.78877 0.08952 0.21218 0.22104 1.17438 0.81406 0.75392 0.53071 0.88720 0.94669 0.77909 -0.03784 0.18937 0.20760 1.17438 0.81406 0.75336 0.53348 0.88252 0.94646 0.78452 -0.00135 0.17745 0.20177 1.17450 0.81398 0.75036 0.63668 0.80062 0.90114 0.83138 0.00227 -0.04047 0.22019 1.17441 0.81417 0.75549 0.51820 0.89905 0.92215 0.78416 0.10746 0.03378 0.22159 1.17438 0.81411 0.75327 0.53106 0.92204 0.89908 0.79595 0.14543 -0.02615 0.22351 1.17442 0.81417 0.75577 0.53274 0.90593 0.91224 0.78486 0.14888 -0.02058 0.22614 0.51388 0.25473 0.50312 0.23959 0.51178 0.22546 0.51587 0.24776 0.51303 0.23066 0.51399 0.23403 0.51545 0.25310 0.51092 0.22941 0.51521 0.25198</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl S C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.062849 0.205736 -0.714706 0.600697 0.556949 -0.351069 -0.319486 -0.410981 -0.424109 -0.245189 -0.266660 -0.090644 -0.230473 -0.232676 -0.234567 0.231397 0.257290 0.262753 0.236370 0.256307 0.251982 0.231449 0.259666 0.232813</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">-7.71864516e-01 1.61957344e-01 3.47191487e-02</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">-1.9619 0.4117 0.0882</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0065</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2787 3.6810 3.4924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0001 6.9797 -5.9796 -6.2787 3.6810 3.4924</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-153.1709 12.0994 1.8312 -29.7664 -27.2470 -20.8185 -26.8843 4.3702 -3.6430 6.0361</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4778.4768 -1041.0383 -355.2945 -253.6532 218.4822 -180.3978 82.9995 113.5324 79.8524 -913.4578 -893.8569 -255.1677 41.4785 45.5471 -52.2712</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">-1358.0632608</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.566E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.139E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.7435166,5.1892092,-4.4456926,-4.6680959,2.7367578,2.5965132</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9Cl1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7718645 0.1619573 0.0347191</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.75295222"
                        y3="1.35817627"
                        z3="-0.84381201">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000073686 -0.000036081 0.000023060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018776 -0.000059198 0.000000535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001370 0.000020107 0.000098226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000115349 0.000100649 -0.000062930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000071317 0.000092579 -0.000063031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000045837 -0.000029557 0.000011709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000050581 -0.000042973 0.000017865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000111624 -0.000117637 0.000047635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000030546 -0.000060554 0.000043455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000060632 0.000033167 0.000003344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000029868 0.000032265 0.000013293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000199707 0.000109281 -0.000067087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044058 0.000015487 -0.000023941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000100059 -0.000025735 0.000019011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008418 0.000001971 -0.000000679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001031 -0.000000878 -0.000005410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000778 -0.000014272 -0.000029884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009246 0.000026112 0.000000570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015095 0.000012303 0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009102 -0.000010233 -0.000015084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002944 -0.000015949 -0.000012491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006084 0.000003710 0.000006818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009460 -0.000016854 -0.000008217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001827 -0.000017709 0.000002132</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.54734479"
                        y3="-1.91719617"
                        z3="0.84407535"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.25711712"
                        y3="1.15133915"
                        z3="1.02781002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.96544315"
                        y3="0.4362806"
                        z3="0.47069536"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.55806647"
                        y3="0.68118928"
                        z3="0.39112149"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.95945345"
                        y3="-0.9780401"
                        z3="0.36350781"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.81745252"
                        y3="-0.70729335"
                        z3="0.27516218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.12818902"
                        y3="1.14299213"
                        z3="0.08246013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54352319"
                        y3="1.58813454"
                        z3="-0.06634105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.09518882"
                        y3="-1.68132539"
                        z3="-0.09483613"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0337337"
                        y3="-1.18839925"
                        z3="-0.25670983"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.25579647"
                        y3="0.42928949"
                        z3="-0.36442824"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.77017561"
                        y3="1.12268299"
                        z3="-0.59173481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26573921"
                        y3="-0.97579467"
                        z3="-0.45336886"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0180357"
                        y3="-0.26684961"
                        z3="-0.67969324"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.14860452"
                        y3="2.24408314"
                        z3="0.92164694"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.31018288"
                        y3="0.9304094"
                        z3="2.11701834"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1545618"
                        y3="2.23515666"
                        z3="0.14575226"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.35153032"
                        y3="2.66533136"
                        z3="0.00530431"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.07034814"
                        y3="-2.77198503"
                        z3="-0.18390338"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.20580962"
                        y3="-2.26579856"
                        z3="-0.34926475"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.52671058"
                        y3="1.83836449"
                        z3="-0.93089049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.15345366"
                        y3="-1.50787572"
                        z3="-0.80612326"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.96513793"
                        y3="-0.63447465"
                        z3="-1.08904713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.6570999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9ClS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,9,11,14,10,3,8,5,4,12,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24ClSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s4;s5;s6;s7;s1s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s13;s14;s15;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244109</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H9ClS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.75295"
                        y3="1.35818"
                        z3="-0.84381"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.54735"
                        y3="-1.9172"
                        z3="0.84408"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.25712"
                        y3="1.15134"
                        z3="1.02781"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.96544"
                        y3="0.43628"
                        z3="0.4707"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.55807"
                        y3="0.68119"
                        z3="0.39112"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.95945"
                        y3="-0.97804"
                        z3="0.36351"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.81745"
                        y3="-0.70729"
                        z3="0.27516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.12819"
                        y3="1.14299"
                        z3="0.08246"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54352"
                        y3="1.58814"
                        z3="-0.06634"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.09519"
                        y3="-1.68133"
                        z3="-0.09484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.03373"
                        y3="-1.1884"
                        z3="-0.25671"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2558"
                        y3="0.42929"
                        z3="-0.36443"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.77018"
                        y3="1.12268"
                        z3="-0.59174"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26574"
                        y3="-0.9758"
                        z3="-0.45337"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.01804"
                        y3="-0.26685"
                        z3="-0.67969"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.14861"
                        y3="2.24408"
                        z3="0.92165"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.31018"
                        y3="0.93041"
                        z3="2.11702"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.15456"
                        y3="2.23516"
                        z3="0.14575"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.35153"
                        y3="2.66533"
                        z3="0.0053"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.07035"
                        y3="-2.77199"
                        z3="-0.1839"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.20581"
                        y3="-2.2658"
                        z3="-0.34927"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.52671"
                        y3="1.83836"
                        z3="-0.93089"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.15345"
                        y3="-1.50788"
                        z3="-0.80612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.96514"
                        y3="-0.63448"
                        z3="-1.08905"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C13H9ClS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.6570999999999</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/C13H9ClS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,9,11,14,10,3,8,5,4,12,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24ClSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s4;s5;s6;s7;s1s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s13;s14;s15;/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-31625.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=000244109-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244109</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 31.9720718 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000194 0.000051 0.021471 0.007678</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.845429e-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">1071.4747780318</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="4.752952"
                                 y3="1.358176"
                                 z3="-0.843812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.547345"
                                 y3="-1.917196"
                                 z3="0.844075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.257117"
                                 y3="1.151339"
                                 z3="1.02781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.965443"
                                 y3="0.436281"
                                 z3="0.470695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.558066"
                                 y3="0.681189"
                                 z3="0.391121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.959453"
                                 y3="-0.97804"
                                 z3="0.363508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.817453"
                                 y3="-0.707293"
                                 z3="0.275162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.128189"
                                 y3="1.142992"
                                 z3="0.08246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.543523"
                                 y3="1.588135"
                                 z3="-0.066341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.095189"
                                 y3="-1.681325"
                                 z3="-0.094836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.033734"
                                 y3="-1.188399"
                                 z3="-0.25671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.255796"
                                 y3="0.429289"
                                 z3="-0.364428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.770176"
                                 y3="1.122683"
                                 z3="-0.591735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.265739"
                                 y3="-0.975795"
                                 z3="-0.453369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.018036"
                                 y3="-0.26685"
                                 z3="-0.679693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.148605"
                                 y3="2.244083"
                                 z3="0.921647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.310183"
                                 y3="0.930409"
                                 z3="2.117018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.154562"
                                 y3="2.235157"
                                 z3="0.145752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.35153"
                                 y3="2.665331"
                                 z3="0.005304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.070348"
                                 y3="-2.771985"
                                 z3="-0.183903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.20581"
                                 y3="-2.265799"
                                 z3="-0.349265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.526711"
                                 y3="1.838364"
                                 z3="-0.93089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.153454"
                                 y3="-1.507876"
                                 z3="-0.806123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.965138"
                                 y3="-0.634475"
                                 z3="-1.089047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.6570999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,9,11,14,10,3,8,5,4,12,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24ClSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s4;s5;s6;s7;s1s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.455244 0.000000 5.352246 3.087701 0.000000 4.113763 2.822551 1.521952 0.000000 6.466245 2.824594 1.522788 2.536614 0.000000 4.615860 1.839402 2.540786 1.418390 3.015245 0.000000 6.977714 1.844099 2.540795 3.015046 1.417255 2.791472 0.000000 2.791714 4.135612 2.565822 1.414972 3.727869 2.437972 4.362199 0.000000 7.341382 4.135327 2.572083 3.732026 1.415255 4.363584 2.431623 4.695230 0.000000 4.106487 2.814281 3.849372 2.465848 4.377659 1.412298 4.049000 2.830069 5.675194 0.000000 8.213538 2.815138 3.851489 4.377456 2.468327 4.046537 1.411981 5.674140 2.825896 5.155098 0.000000 1.825956 4.629293 3.847108 2.437867 4.879301 2.789921 5.238201 1.407330 5.921476 2.423712 6.495129 0.000000 8.530106 4.657151 3.868505 4.901632 2.460560 5.262596 2.813085 5.936806 1.413281 6.520113 2.448610 7.063763 0.000000 2.794936 4.136328 4.373683 2.852931 5.169899 2.446681 5.142149 2.463816 6.361686 1.412978 6.306127 1.407931 7.343491 0.000000 8.921764 4.134151 4.367074 5.162640 2.845500 5.135120 2.438914 6.351741 2.447725 6.301930 1.413159 7.313866 1.414204 7.321694 0.000000 5.284594 4.181059 1.103238 2.170854 2.170409 3.452736 3.451611 2.664663 2.672456 4.634294 4.636208 4.066622 4.082112 4.890402 4.882783 0.000000 5.880887 3.128176 1.112655 2.140505 2.144305 2.885992 2.889007 3.182809 3.191781 4.183213 4.188277 4.373203 4.398393 4.798721 4.796165 1.783468 0.000000 2.915470 5.002998 2.787272 2.180722 4.032199 3.435162 4.944862 1.094315 4.747170 3.924314 6.229055 2.175812 6.073220 3.450199 6.711361 2.430364 3.415146 0.000000 7.273467 4.995816 2.779255 4.023377 2.171465 4.936099 3.425296 4.731950 1.096515 6.219064 3.922409 6.048032 2.179168 6.709835 3.441533 2.422811 3.411215 4.528757 0.000000 4.968911 2.939340 4.719938 3.455761 5.041870 2.179905 4.425911 3.924454 6.349195 1.094573 5.344595 3.418484 7.031820 2.174367 6.602267 5.595260 4.966778 5.018689 7.010935 0.000000 8.758976 2.934795 4.718894 5.037154 3.456584 4.417667 2.178620 6.344903 3.920648 5.339189 1.094974 7.001149 3.443706 6.599689 2.182817 5.594708 4.968194 7.016925 5.017126 5.302963 0.000000 9.292487 5.752398 4.747414 5.839010 3.449583 6.301237 3.908326 6.767430 2.177865 7.545645 3.441627 7.929299 1.095249 8.298783 2.180316 4.771196 5.281405 6.779086 2.508335 8.082976 4.350543 0.000000 2.928322 4.998821 5.466980 3.946318 6.232725 3.442442 6.120608 3.452301 7.414989 2.184598 7.215233 2.180251 8.351629 1.093427 8.266159 5.964067 5.866348 4.348785 7.771029 2.514848 7.412283 9.303663 0.000000 9.923310 4.989913 5.462204 6.225039 3.940813 6.109724 3.431368 7.405883 3.442404 7.206425 2.174842 8.321083 2.182397 8.262440 1.095318 5.960535 5.864838 7.774937 4.349399 7.408529 2.510723 2.516379 9.164693 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9ClS</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="-4.581252"
                                 y3="-1.005872"
                                 z3="-0.412242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.101303"
                                 y3="1.922588"
                                 z3="0.483786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.528763"
                                 y3="-1.030728"
                                 z3="1.179506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.650564"
                                 y3="-0.288939"
                                 z3="0.56691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.828327"
                                 y3="-0.806051"
                                 z3="0.418232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.514981"
                                 y3="1.082085"
                                 z3="0.229654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.21266"
                                 y3="0.511699"
                                 z3="0.065481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.897108"
                                 y3="-0.922604"
                                 z3="0.350714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.692707"
                                 y3="-1.872058"
                                 z3="0.072655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.603247"
                                 y3="1.818867"
                                 z3="-0.287466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.435448"
                                 y3="0.772587"
                                 z3="-0.590581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.975608"
                                 y3="-0.17463"
                                 z3="-0.157176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.924684"
                                 y3="-1.626599"
                                 z3="-0.574915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.855648"
                                 y3="1.19188"
                                 z3="-0.474241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.299347"
                                 y3="-0.302178"
                                 z3="-0.899738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.309448"
                                 y3="-2.109067"
                                 z3="1.258371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.668135"
                                 y3="-0.646923"
                                 z3="2.214528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.024585"
                                 y3="-1.982142"
                                 z3="0.592901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.40262"
                                 y3="-2.898246"
                                 z3="0.327866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.478984"
                                 y3="2.873007"
                                 z3="-0.554743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.704511"
                                 y3="1.797749"
                                 z3="-0.865563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.587123"
                                 y3="-2.462132"
                                 z3="-0.825174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.707625"
                                 y3="1.751334"
                                 z3="-0.870133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.25113"
                                 y3="-0.105146"
                                 z3="-1.40472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.6570999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,9,11,14,10,3,8,5,4,12,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24ClSCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s4;s5;s6;s7;s1s8;s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1206364 0.2582513 0.2231033</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= 6786 NPrTT= 33751 LenC2= 6066 LenP2D= 20060.</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= 184 RedAO= T EigKep= 5.76D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24.</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">-1357.82576037429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.87715160504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051391230744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04823183178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171080226744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.04711798523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001113846555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.05841888680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011300901575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06314335797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004724471172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06316338415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020026181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06317431381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010929656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06317543704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001123231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06327420833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098771291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06327441991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06327429171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000128198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06327452363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06327453236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06327453289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06327453295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.06327453291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-1358.06327453</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">1.353065534470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.342252304573e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.559648717539e+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=148137104.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122674 IEndB=      122674 NGot=   939524096 MDV=   794552713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552713 LenY=   794518416</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=  17020 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523668 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=148021742.</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= 17020 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 9.92D-15 1.33D-09 XBig12= 4.50D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 9.92D-15 1.33D-09 XBig12= 7.14D+01 1.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 9.92D-15 1.33D-09 XBig12= 1.04D+00 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 9.92D-15 1.33D-09 XBig12= 9.59D-04 3.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 9.92D-15 1.33D-09 XBig12= 1.77D-07 3.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 9.92D-15 1.33D-09 XBig12= 1.81D-11 3.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.92D-15 1.33D-09 XBig12= 3.70D-15 7.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 366 with 75 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 162.33 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">242.181 -1.537 161.727 -6.447 -8.033 83.078</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">411.566 11.434 358.600 -12.889 -22.433 144.975</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">PT1219.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-19T19:05:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.05732 -0.05265 -0.04644 -0.04493 -0.01823 0.00061 0.02538 0.07687 0.08602 0.09511 0.10160 0.11846 0.12499 0.12699 0.13567 0.14653 0.15034 0.15663 0.16656 0.17566 0.19118 0.21036 0.21733 0.22805 0.23733 0.25580 0.25994 0.26456 0.27819 0.28142 0.28676 0.32157 0.32602 0.32858 0.33176 0.33768 0.34296 0.34902 0.35227 0.35595 0.36495 0.36975 0.37243 0.38075 0.38525 0.39491 0.39987 0.40783 0.41086 0.41976 0.42752 0.43777 0.44607 0.46236 0.47680 0.48076 0.49415 0.50373 0.50975 0.53013 0.53960 0.54508 0.57337 0.59543 0.60590 0.61048 0.61459 0.63631 0.66418 0.68386 0.69244 0.70889 0.71291 0.73792 0.75331 0.76937 0.80618 0.82255 0.86539 0.88074 0.88955 0.90570 0.92117 0.93844 0.96307 0.98587 0.99707 1.01518 1.06172 1.08302 1.09782 1.11166 1.15713 1.16832 1.18832 1.20403 1.28501 1.28804 1.35890 1.41491 1.45760 5.13019 5.15666 5.25273 5.87411 5.90559 5.90812 7.50566 8.80752 22.24616 22.34716 22.50129 22.53195 22.55826 22.57149 22.64142 22.66127 22.66656 22.67358 22.67731 22.76836 22.78033 191.77436 217.70913</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl S C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.062891 0.205816 -0.714823 0.600776 0.557034 -0.351088 -0.319344 -0.411058 -0.424269 -0.245197 -0.266683 -0.090541 -0.230402 -0.232782 -0.234629 0.231406 0.257289 0.262749 0.236394 0.256309 0.251970 0.231423 0.259707 0.232833</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl S C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.062891 0.205816 -0.226127 0.600776 0.557034 -0.351088 -0.319344 -0.148308 -0.187875 0.011112 -0.014713 -0.090541 0.001021 0.026925 -0.001796</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">7.53439831e-01 -2.34556991e-01 2.68729253e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.42180674e+02 -1.53710258e+00 1.61727449e+02 -6.44730394e+00 -8.03264690e+00 8.30784416e+01</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">-5.8660 0.0008 0.0016 0.0020 2.2313 7.3667 40.8461 90.2629 127.9115</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">40.8351 90.2620 127.9102 163.0008 199.5578 237.7231 263.2585 287.7853 317.1464 362.7924 381.6318 424.7201 431.9355 454.9750 502.6254 516.0773 529.5540 575.0099 629.6183 665.7089 687.7807 710.3285 727.6237 754.8984 813.4681 820.0385 861.9787 867.2142 874.2388 927.7095 945.0627 953.3178 984.1203 1020.1089 1035.0164 1046.6374 1079.5541 1115.0643 1136.7813 1168.5171 1174.3775 1202.1548 1211.5811 1252.9780 1265.6501 1308.6962 1370.3425 1379.0514 1397.7215 1430.4893 1440.2565 1449.5303 1464.3801 1570.2550 1583.1661 1588.0929 1603.8351 2940.5236 3060.2638 3124.5389 3136.6399 3149.3790 3150.2841 3155.9345 3167.3605 3175.9457</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">6.1937 6.1351 4.8573 6.3515 6.0808 3.3699 8.0137 4.4182 5.7830 7.6087 5.0201 4.2051 3.2307 4.4745 3.9571 6.7851 4.1146 6.1300 4.9042 6.4805 5.9968 4.1328 4.6061 1.2477 1.3744 3.1960 3.5249 1.5096 1.5974 1.6934 1.3571 1.5936 1.3278 6.3711 2.9442 4.0146 2.0410 1.7243 1.4509 1.1252 1.0695 2.7452 2.1537 1.2497 1.3443 1.6402 7.6805 8.2439 3.5652 2.2009 1.2190 2.1863 2.3159 6.9147 6.8015 7.3054 7.1117 1.0676 1.0921 1.0870 1.0884 1.0894 1.0942 1.0927 1.1008 1.0968</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0061 0.0294 0.0468 0.0994 0.1427 0.1122 0.3272 0.2156 0.3427 0.5900 0.4308 0.4469 0.3551 0.5457 0.5890 1.0647 0.6798 1.1942 1.1454 1.6921 1.6713 1.2286 1.4368 0.4189 0.5359 1.2663 1.5431 0.6689 0.7193 0.8587 0.7141 0.8533 0.7577 3.9062 1.8583 2.5911 1.4015 1.2632 1.1047 0.9052 0.8691 2.3375 1.8627 1.1559 1.2687 1.6551 8.4976 9.2373 4.1037 2.6536 1.4898 2.7066 2.9260 10.0453 10.0440 10.8554 10.7782 5.4389 6.0262 6.2527 6.3092 6.3662 6.3983 6.4121 6.5066 6.5179</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.1727 0.8558 0.1725 0.1846 0.0541 1.8823 0.6220 1.6882 1.0343 2.3349 0.4922 5.2888 1.1849 19.2741 5.8458 13.4129 8.9046 0.4470 4.9042 11.6005 2.6925 1.9956 5.0045 77.6109 39.8733 8.9640 25.9149 3.1792 11.9875 3.7616 0.5210 7.7559 0.0306 59.5044 8.6543 6.9897 43.7734 12.3929 4.9184 2.2634 1.5467 5.8955 1.5894 2.3053 5.3460 5.3323 1.1326 0.8030 14.6680 8.2123 19.9288 114.2597 11.0273 7.9390 12.9399 0.9324 5.7784 14.0557 13.3726 3.9765 5.4277 1.8445 18.7798 1.5506 28.9095 3.5136</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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