<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260047</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-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)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.9342"
                        y3="-1.63308"
                        z3="-0.53593"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.80215"
                        y3="-2.87401"
                        z3="-0.13602"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.58117"
                        y3="0.03036"
                        z3="-0.13377"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.57792"
                        y3="4.81647"
                        z3="0.86341"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.8633"
                        y3="-0.45937"
                        z3="-0.18257"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.82751"
                        y3="-2.66789"
                        z3="-0.63662"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.1126"
                        y3="-2.29554"
                        z3="-0.56416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02299"
                        y3="-1.58159"
                        z3="-0.41911"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.47742"
                        y3="0.90557"
                        z3="0.04989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.43712"
                        y3="-1.57397"
                        z3="-0.43293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.17327"
                        y3="-0.96154"
                        z3="-0.29072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.22809"
                        y3="1.60185"
                        z3="-0.94305"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.81609"
                        y3="1.52158"
                        z3="1.27411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.10738"
                        y3="-2.38648"
                        z3="-1.3669"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.16965"
                        y3="-0.79774"
                        z3="0.48143"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.61258"
                        y3="2.92488"
                        z3="-0.72049"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.4417"
                        y3="2.83632"
                        z3="1.50143"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.27328"
                        y3="3.53136"
                        z3="0.49761"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.85219"
                        y3="-1.12979"
                        z3="0.45166"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.50253"
                        y3="-2.40829"
                        z3="-1.40103"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.56552"
                        y3="-0.81382"
                        z3="0.45183"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.20997"
                        y3="-1.61679"
                        z3="-0.49257"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.33474"
                        y3="-1.99152"
                        z3="-0.69214"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.30186"
                        y3="5.64351"
                        z3="-0.08272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.47975"
                        y3="1.11147"
                        z3="-1.88626"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.37157"
                        y3="0.96595"
                        z3="2.03352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.53073"
                        y3="-3.00827"
                        z3="-2.05802"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.65267"
                        y3="-0.18516"
                        z3="1.22181"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.16138"
                        y3="3.46225"
                        z3="-1.48868"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6874"
                        y3="3.34774"
                        z3="2.43187"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.66701"
                        y3="-0.49896"
                        z3="0.87142"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.47324"
                        y3="-1.75168"
                        z3="1.29017"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0300"
                        y3="-3.03563"
                        z3="-2.12053"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.14192"
                        y3="-0.21484"
                        z3="1.15712"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.62305"
                        y3="-1.41004"
                        z3="-1.58855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.58398"
                        y3="-2.7566"
                        z3="-0.99392"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.71436"
                        y3="5.78133"
                        z3="-0.99494"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.28708"
                        y3="5.21476"
                        z3="-0.28673"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.39127"
                        y3="6.58728"
                        z3="0.47316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C17H15Cl2N3OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.17239999999975</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/C17H15Cl2N3OS/c1-23-15-8-6-14(7-9-15)22-16(12-2-4-13(19)5-3-12)20-21-17(22)24-11-10-18/h2-9H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,15,20,21,12,13,16,17,23,19,10,22,9,18,8,11,2,1,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:39ClClSONN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s8;s3s5s7;s9;s9;s10;s10;s12;s13;s4s16s17;s3;s14;s15;s1s20s21;s2s19;s4;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s23;s23;s24;s24;s24;/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-7849.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=000260047.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000260047</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">22 23 11 19 18 24 8 9 11 7 8 11 10 12 13 14 15 16 25 17 26 20 27 21 28 18 29 18 30 23 31 32 22 33 22 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7249 1.8004 1.7294 1.8177 1.3704 1.4503 1.4218 1.4374 1.4071 1.3399 1.3692 1.3631 1.4602 1.403 1.4117 1.4077 1.4054 1.3956 1.0924 1.3858 1.0927 1.3957 1.094 1.3963 1.0912 1.4024 1.0863 1.4149 1.0898 1.5112 1.1127 1.1106 1.3972 1.0906 1.3971 1.0902 1.1067 1.1136 1.0937 1.0937 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">11 18 8 8 9 7 6 5 5 6 5 5 12 8 8 14 3 3 5 9 9 16 9 9 17 10 10 20 10 10 21 12 12 18 13 13 18 4 4 16 3 3 3 23 23 31 14 14 22 15 15 22 1 1 20 2 2 2 19 19 35 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">19 24 9 11 11 8 11 6 10 10 12 13 13 14 15 15 5 7 7 16 25 25 17 26 26 20 27 27 21 28 28 18 29 29 18 30 30 16 17 17 23 31 32 31 32 32 22 33 33 22 34 34 20 21 21 19 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">103.439 118.1374 128.1536 104.8187 126.9609 109.5416 108.9958 107.7811 126.0472 126.1712 119.4595 119.3553 121.1852 118.6441 121.1924 120.1495 123.1104 128.0082 108.8592 119.7443 120.2718 119.9835 119.4349 120.1826 120.3822 120.0774 119.7498 120.1696 120.0605 120.3026 119.6356 118.8047 119.6929 121.5021 119.0907 121.626 119.2831 125.7039 112.5568 121.739 110.0874 105.7652 111.2204 112.0231 111.1679 106.4104 118.7741 120.5673 120.6579 118.8216 120.5664 120.6111 118.9759 118.9159 122.1081 107.8171 107.1818 107.244 113.3684 112.4333 108.4885 110.355 110.3538 101.5583 112.1909 110.9385 110.9612</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">19 19 11 11 11 24 24 18 18 18 9 9 11 11 8 8 11 11 8 8 9 9 8 7 7 6 6 5 5 6 6 5 5 13 13 5 5 12 12 8 8 15 15 8 8 14 14 9 9 25 25 9 9 26 26 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 3 3 3 31 31 31 32 32 32 14 14 33 33 15 15 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">11 11 19 19 19 18 18 24 24 24 8 8 8 8 9 9 9 9 11 11 11 11 7 8 8 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">5 7 23 31 32 16 17 37 38 39 6 10 6 10 12 13 12 13 3 7 3 7 11 5 10 3 5 14 15 14 15 16 25 16 25 17 26 17 26 20 27 20 27 21 28 21 28 18 29 18 29 18 30 18 30 22 33 22 33 22 34 22 34 4 17 4 17 4 16 4 16 2 35 36 2 35 36 2 35 36 1 21 1 21 1 20 1 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-153.179 28.731 -76.3468 162.4472 47.3263 0.6963 -179.4933 62.0187 -62.5442 179.7245 -177.7521 2.0085 -0.5878 179.1728 61.4666 -118.5576 -115.1019 64.8738 -178.0178 0.392 -0.8084 177.6014 -0.3376 0.5846 -179.1756 178.2608 -0.0487 -142.8088 38.5515 36.9088 -141.7308 -179.6247 0.1636 0.3999 -179.8117 179.8256 -0.3726 -0.199 179.6028 -179.6198 -0.2729 -0.9655 178.3814 179.6501 0.0638 1.0308 -178.5556 -0.3894 179.8184 179.8216 0.0294 -0.0034 179.7846 -179.8048 -0.0168 0.234 179.9325 -179.1101 0.5884 -0.3631 179.9924 179.226 -0.4185 179.9874 0.1933 -0.2244 179.9815 -179.8144 0.0045 0.3925 -179.7885 -168.8186 -50.3366 73.176 -51.4322 67.0497 -169.4377 67.4778 -174.0402 -50.5276 -179.6645 0.4441 0.6373 -179.2541 179.7287 -0.3798 -0.627 179.2645</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 17391 NPrTT= 86451 LenC2= 13957 LenP2D= 42438.</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= 294 RedAO= T EigKep= 5.72D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 14 out of a maximum of 206</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="111">0.00178 0.00511 0.00546 0.00706 0.01025 0.01348 0.01414 0.01566 0.01719 0.01762 0.01882 0.01959 0.02001 0.02037 0.02052 0.02073 0.02075 0.02084 0.02098 0.02102 0.02108 0.02112 0.02126 0.02132 0.02133 0.02137 0.02161 0.02210 0.04344 0.04891 0.05206 0.05517 0.05629 0.06137 0.09936 0.10616 0.11484 0.13705 0.15342 0.15954 0.15963 0.15996 0.16000 0.16000 0.16001 0.16006 0.16014 0.16041 0.16051 0.16123 0.16333 0.17689 0.22002 0.22025 0.22173 0.22553 0.23001 0.23206 0.23934 0.24073 0.24423 0.24861 0.24930 0.24979 0.24998 0.25019 0.25130 0.25215 0.26643 0.27155 0.29110 0.30058 0.31630 0.32142 0.32333 0.32536 0.32951 0.32997 0.33805 0.34357 0.34386 0.34485 0.34502 0.34529 0.34698 0.34774 0.34830 0.34933 0.35547 0.36269 0.37728 0.39160 0.39962 0.40966 0.41362 0.41489 0.41675 0.41987 0.43783 0.44340 0.44539 0.44978 0.45373 0.45906 0.46071 0.46910 0.47624 0.48493 0.51198 0.52138 0.58027</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.97604306D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00241389 0.00000268 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000141 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">3.44499 3.58669 3.41114 3.60642 2.63919 2.77358 2.67226 2.72994 2.64218 2.68072 2.56665 2.55071 2.77750 2.66651 2.67827 2.69168 2.68646 2.66616 2.06876 2.65430 2.06848 2.66021 2.06732 2.66720 2.06519 2.68233 2.06611 2.68379 2.06666 2.87956 2.08223 2.07883 2.66404 2.06650 2.65942 2.06651 2.07698 2.07502 2.09157 2.09168 2.07728 1.71239 2.05724 2.26041 1.83314 2.18535 1.88779 1.86365 1.90448 2.22930 2.14935 2.09083 2.09378 2.09844 2.05119 2.15801 2.07342 2.14072 2.20670 1.93571 2.09914 2.08696 2.09708 2.09200 2.09096 2.10023 2.11092 2.07086 2.10137 2.10620 2.10826 2.06863 2.08494 2.08159 2.11664 2.09435 2.11766 2.07118 2.17554 2.01020 2.09744 1.93337 1.81305 1.87524 1.95980 1.94644 1.92979 2.07403 2.10579 2.10337 2.07783 2.10256 2.10277 2.08019 2.07913 2.12385 1.88571 1.84098 1.84853 1.97243 1.94872 1.95820 1.94022 1.94131 1.83245 1.91736 1.91558 1.91523 -3.09369 0.06038 -1.33030 2.84508 0.79967 0.01191 -3.12862 1.06576 -1.07686 3.13597 -3.04602 0.10702 -0.00132 -3.13147 1.20420 -1.95529 -1.82279 1.30091 -3.13287 -0.00202 -0.08275 3.04809 -0.00517 0.00399 3.13478 3.13476 0.00442 -2.79804 0.38038 0.35647 -2.74830 3.13437 -0.01087 0.01073 -3.13452 -3.12664 0.01406 -0.00303 3.13768 -3.11857 0.01470 -0.01196 3.12131 3.11853 -0.00778 0.01421 -3.11210 -0.01139 3.13668 3.13388 -0.00124 -0.00386 3.13789 3.13863 -0.00281 0.00032 -3.13918 -3.13281 0.01089 -0.00479 -3.13826 3.12186 -0.01161 -3.13600 0.00449 -0.00101 3.13947 -3.13947 0.00313 0.00196 -3.13862 -3.02563 -0.99552 1.23163 -1.00726 1.02285 -3.03319 1.16981 -3.08327 -0.85612 -3.13519 0.00954 0.00431 -3.13415 3.13740 -0.00732 -0.01231 3.12615</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">-0.00004 0.00005 -0.00009 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00008 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00000 0.00004 -0.00016 0.00005 -0.00006 -0.00002 0.00004 0.00003 -0.00003 0.00002 0.00005 -0.00006 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00005 -0.00001 0.00003 -0.00002 -0.00014 -0.00001 0.00001 -0.00003 -0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00005 0.00015 -0.00001 -0.00011 0.00002 -0.00003 -0.00004 0.00009 -0.00005 -0.00003 -0.00002 0.00004 -0.00008 0.00004 0.00005 -0.00013 0.00007 0.00006 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00005 0.00007 -0.00004 -0.00009 0.00005 0.00008 -0.00001 0.00001 -0.00007 0.00002 0.00005 -0.00007 0.00003 0.00004 -0.00005 -0.00008 0.00013 -0.00008 -0.00002 0.00001 0.00006 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00007 -0.00001 -0.00001 0.00062 0.00052 0.00032 0.00030 0.00031 0.00023 0.00019 -0.00004 -0.00010 -0.00006 -0.00032 -0.00049 0.00002 -0.00015 0.00203 0.00199 0.00163 0.00159 -0.00006 0.00003 0.00028 0.00036 0.00007 -0.00005 0.00011 0.00003 -0.00006 -0.00133 -0.00155 -0.00152 -0.00174 -0.00009 -0.00005 -0.00005 -0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00016 -0.00013 0.00005 0.00008 0.00018 0.00013 -0.00004 -0.00010 0.00006 0.00007 0.00002 0.00003 0.00006 -0.00001 0.00008 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00017 0.00014 0.00018 0.00008 0.00004 0.00009 0.00014 0.00011 0.00015 -0.00003 -0.00004 -0.00005 -0.00005 0.00004 0.00005 0.00008 0.00009</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00001 0.00019 -0.00025 0.00012 -0.00009 -0.00002 0.00005 0.00003 0.00003 0.00013 0.00001 -0.00008 0.00006 -0.00004 0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00005 -0.00001 -0.00011 0.00000 0.00001 -0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00011 0.00006 0.00021 -0.00002 -0.00013 0.00001 -0.00005 -0.00002 0.00010 -0.00008 0.00001 -0.00005 0.00004 -0.00010 0.00006 0.00005 -0.00018 0.00012 0.00007 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00004 0.00005 -0.00001 0.00001 -0.00006 0.00005 0.00004 -0.00011 -0.00005 0.00011 0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00003 -0.00006 0.00010 -0.00013 -0.00010 -0.00007 0.00016 0.00012 -0.00003 -0.00002 0.00000 -0.00004 0.00008 0.00000 -0.00002 0.00175 0.00163 -0.00032 -0.00041 -0.00029 0.00009 0.00008 -0.00001 -0.00010 -0.00005 -0.00074 -0.00109 0.00002 -0.00034 0.00325 0.00317 0.00234 0.00227 -0.00009 0.00001 0.00065 0.00075 0.00006 -0.00005 0.00029 0.00007 -0.00004 -0.00128 -0.00157 -0.00169 -0.00198 0.00000 -0.00004 0.00007 0.00004 -0.00004 -0.00004 -0.00012 -0.00012 -0.00016 -0.00017 0.00012 0.00011 0.00017 0.00016 -0.00012 -0.00012 0.00002 0.00003 0.00006 0.00007 0.00006 0.00003 0.00007 0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 -0.00002 0.00005 -0.00001 -0.00008 -0.00007 -0.00009 -0.00009 0.00004 0.00003 0.00007 0.00006 0.00013 0.00002 0.00022 0.00009 -0.00002 0.00018 0.00015 0.00004 0.00024 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00007 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">3.44501 3.58688 3.41089 3.60654 2.63909 2.77356 2.67231 2.72997 2.64221 2.68086 2.56666 2.55063 2.77756 2.66647 2.67829 2.69171 2.68642 2.66619 2.06876 2.65427 2.06847 2.66022 2.06732 2.66724 2.06516 2.68229 2.06611 2.68384 2.06666 2.87945 2.08223 2.07884 2.66402 2.06649 2.65937 2.06649 2.07698 2.07502 2.09155 2.09166 2.07729 1.71250 2.05730 2.26062 1.83312 2.18522 1.88780 1.86361 1.90446 2.22940 2.14927 2.09083 2.09373 2.09848 2.05109 2.15807 2.07347 2.14054 2.20682 1.93577 2.09913 2.08691 2.09714 2.09199 2.09091 2.10028 2.11090 2.07083 2.10143 2.10618 2.10827 2.06863 2.08491 2.08165 2.11661 2.09431 2.11771 2.07117 2.17555 2.01014 2.09749 1.93340 1.81294 1.87518 1.95991 1.94648 1.92975 2.07398 2.10581 2.10340 2.07778 2.10259 2.10279 2.08016 2.07907 2.12395 1.88558 1.84088 1.84847 1.97259 1.94884 1.95818 1.94020 1.94131 1.83242 1.91743 1.91558 1.91521 -3.09194 0.06201 -1.33062 2.84467 0.79939 0.01200 -3.12854 1.06574 -1.07696 3.13592 -3.04675 0.10592 -0.00130 -3.13181 1.20745 -1.95212 -1.82044 1.30317 -3.13296 -0.00201 -0.08211 3.04884 -0.00512 0.00395 3.13507 3.13483 0.00438 -2.79932 0.37881 0.35478 -2.75027 3.13437 -0.01091 0.01080 -3.13448 -3.12668 0.01402 -0.00314 3.13755 -3.11873 0.01453 -0.01185 3.12141 3.11871 -0.00761 0.01409 -3.11223 -0.01137 3.13671 3.13394 -0.00117 -0.00380 3.13792 3.13870 -0.00277 0.00027 -3.13921 -3.13284 0.01086 -0.00475 -3.13828 3.12191 -0.01162 -3.13608 0.00441 -0.00110 3.13939 -3.13943 0.00316 0.00203 -3.13856 -3.02549 -0.99550 1.23186 -1.00717 1.02283 -3.03301 1.16996 -3.08323 -0.85588 -3.13520 0.00950 0.00429 -3.13419 3.13741 -0.00729 -0.01224 3.12624</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">0.000089 0.000013 0.008354 0.002414</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">-1.062938e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">22 23 11 19 18 24 8 9 11 7 8 11 10 12 13 14 15 16 25 17 26 20 27 21 28 18 29 18 30 23 31 32 22 33 22 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.823 1.898 1.8051 1.9084 1.3966 1.4677 1.4141 1.4446 1.3982 1.4186 1.3582 1.3498 1.4698 1.4111 1.4173 1.4244 1.4216 1.4109 1.0947 1.4046 1.0946 1.4077 1.094 1.4114 1.0928 1.4194 1.0933 1.4202 1.0936 1.5238 1.1019 1.1001 1.4097 1.0935 1.4073 1.0936 1.0991 1.0981 1.1068 1.1069 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">11 18 8 8 9 7 6 5 5 6 5 5 12 8 8 14 3 3 5 9 9 16 9 9 17 10 10 20 10 10 21 12 12 18 13 13 18 4 4 16 3 3 3 23 23 31 14 14 22 15 15 22 1 1 20 2 2 2 19 19 35 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">19 24 9 11 11 8 11 6 10 10 12 13 13 14 15 15 5 7 7 16 25 25 17 26 26 20 27 27 21 28 28 18 29 29 18 30 30 16 17 17 23 31 32 31 32 32 22 33 33 22 34 34 20 21 21 19 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">98.1127 117.871 129.5121 105.0312 125.2112 108.1621 106.7795 109.1185 127.7295 123.1487 119.7955 119.9648 120.2317 117.5243 123.6447 118.7983 122.6543 126.4346 110.9078 120.2721 119.5738 120.1537 119.8628 119.8031 120.3341 120.947 118.6515 120.3997 120.6766 120.7942 118.5235 119.4581 119.2662 121.2747 119.9974 121.333 118.6697 124.6495 115.1758 120.1746 110.7737 103.8802 107.4432 112.288 111.5229 110.5689 118.8331 120.6526 120.5142 119.051 120.4675 120.4798 119.1863 119.1256 121.6878 108.043 105.4802 105.913 113.012 111.6537 112.1967 111.1666 111.229 104.9919 109.8564 109.7547 109.7347</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">19 19 11 11 11 24 24 18 18 18 9 9 11 11 8 8 11 11 8 8 9 9 8 7 7 6 6 5 5 6 6 5 5 13 13 5 5 12 12 8 8 15 15 8 8 14 14 9 9 25 25 9 9 26 26 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 3 3 3 31 31 31 32 32 32 14 14 33 33 15 15 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">11 11 19 19 19 18 18 24 24 24 8 8 8 8 9 9 9 9 11 11 11 11 7 8 8 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">5 7 23 31 32 16 17 37 38 39 6 10 6 10 12 13 12 13 3 7 3 7 11 5 10 3 5 14 15 14 15 16 25 16 25 17 26 17 26 20 27 20 27 21 28 21 28 18 29 18 29 18 30 18 30 22 33 22 33 22 34 22 34 4 17 4 17 4 16 4 16 2 35 36 2 35 36 2 35 36 1 21 1 21 1 20 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-177.2555 3.4597 -76.2205 163.0109 45.8179 0.6826 -179.2567 61.0633 -61.6997 179.6776 -174.524 6.1316 -0.0757 -179.42 68.9954 -112.0301 -104.4381 74.5365 -179.5 -0.116 -4.7413 174.6427 -0.2964 0.2288 179.6094 179.6086 0.2532 -160.3156 21.7944 20.4243 -157.4657 179.5864 -0.6228 0.6146 -179.5946 -179.1434 0.8056 -0.1733 179.7756 -178.681 0.842 -0.6854 178.8376 178.6788 -0.4456 0.8141 -178.3104 -0.6524 179.7185 179.5581 -0.071 -0.2213 179.7879 179.8301 -0.1608 0.0181 -179.8616 -179.4966 0.6237 -0.2745 -179.8093 178.8695 -0.6653 -179.6793 0.2572 -0.0578 179.8787 -179.8786 0.1792 0.1126 -179.8297 -173.3556 -57.0389 70.5674 -57.7117 58.6049 -173.7887 67.0252 -176.6582 -49.0518 -179.633 0.5464 0.2469 -179.5737 179.7597 -0.4196 -0.7056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.934204"
                                 y3="-1.63308"
                                 z3="-0.535934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.802152"
                                 y3="-2.874006"
                                 z3="-0.136023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.581165"
                                 y3="0.030364"
                                 z3="-0.133771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.577915"
                                 y3="4.816472"
                                 z3="0.86341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.863301"
                                 y3="-0.459374"
                                 z3="-0.182574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.827505"
                                 y3="-2.667887"
                                 z3="-0.636617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.112597"
                                 y3="-2.295542"
                                 z3="-0.564158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.02299"
                                 y3="-1.58159"
                                 z3="-0.419113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.477416"
                                 y3="0.905566"
                                 z3="0.049889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.437119"
                                 y3="-1.573972"
                                 z3="-0.432929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.173273"
                                 y3="-0.961539"
                                 z3="-0.29072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.228092"
                                 y3="1.601848"
                                 z3="-0.943049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.816087"
                                 y3="1.521583"
                                 z3="1.274113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.107383"
                                 y3="-2.38648"
                                 z3="-1.366896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.169645"
                                 y3="-0.797736"
                                 z3="0.481426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.61258"
                                 y3="2.924882"
                                 z3="-0.720487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.441703"
                                 y3="2.836318"
                                 z3="1.501428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.273279"
                                 y3="3.531362"
                                 z3="0.497606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.852189"
                                 y3="-1.129793"
                                 z3="0.451662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.502532"
                                 y3="-2.408286"
                                 z3="-1.401025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.565517"
                                 y3="-0.813821"
                                 z3="0.451832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.209973"
                                 y3="-1.616794"
                                 z3="-0.492568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.334743"
                                 y3="-1.991519"
                                 z3="-0.692139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.301858"
                                 y3="5.643513"
                                 z3="-0.082717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.479754"
                                 y3="1.111471"
                                 z3="-1.886255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.371569"
                                 y3="0.965953"
                                 z3="2.033521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.530734"
                                 y3="-3.008272"
                                 z3="-2.058016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.652673"
                                 y3="-0.185158"
                                 z3="1.221811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.161382"
                                 y3="3.462252"
                                 z3="-1.488682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.687398"
                                 y3="3.347744"
                                 z3="2.431874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.667007"
                                 y3="-0.498962"
                                 z3="0.871415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.473236"
                                 y3="-1.75168"
                                 z3="1.290167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.029995"
                                 y3="-3.035625"
                                 z3="-2.120527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.141918"
                                 y3="-0.214839"
                                 z3="1.157116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.623053"
                                 y3="-1.410039"
                                 z3="-1.588547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.583983"
                                 y3="-2.7566"
                                 z3="-0.993919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.714364"
                                 y3="5.78133"
                                 z3="-0.994935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.28708"
                                 y3="5.214761"
                                 z3="-0.286731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.39127"
                                 y3="6.587279"
                                 z3="0.47316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C17H15Cl2N3OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.17239999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15Cl2N3OS/c1-23-15-8-6-14(7-9-15)22-16(12-2-4-13(19)5-3-12)20-21-17(22)24-11-10-18/h2-9H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,15,20,21,12,13,16,17,23,19,10,22,9,18,8,11,2,1,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:39ClClSONN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s8;s3s5s7;s9;s9;s10;s10;s12;s13;s4s16s17;s3;s14;s15;s1s20s21;s2s19;s4;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 12.802913 0.000000 9.668042 4.337064 0.000000 8.499689 10.705499 6.418656 0.000000 6.907136 6.411128 2.762066 5.568280 0.000000 6.841175 5.999124 3.887937 7.761502 2.254987 0.000000 8.074073 4.744454 2.784199 7.736766 2.253411 1.339908 0.000000 5.958562 6.907063 3.916685 6.552950 1.421774 1.369158 2.212967 0.000000 6.920750 7.370347 3.230010 4.131673 1.437361 3.655601 3.646637 2.571461 0.000000 4.498653 8.346486 5.276984 6.576967 2.568451 2.523224 3.624689 1.460194 3.169648 0.000000 8.138936 5.010787 1.729354 6.502804 1.407086 2.200536 1.363090 2.241576 2.545197 3.664728 0.000000 6.571926 8.373105 4.199397 3.703981 2.453181 4.408948 4.562021 3.236020 1.403024 3.436248 3.572540 0.000000 7.667764 7.559276 3.442605 3.601140 2.459341 4.604637 4.430646 3.622941 1.411701 4.192063 3.233659 2.452052 0.000000 3.987815 9.007361 6.302484 7.693897 3.733808 3.037444 4.296614 2.466704 4.418827 1.407735 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2205859 0.1001260 0.0715020</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="294">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="294">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="294">0.74381 1.22405 0.97431 1.00999 1.08711 0.92465 1.78318 1.80282 1.80303 0.22825 0.22730 0.22719 0.68168 0.92464 0.92835 0.52170 0.95832 0.95626 0.74381 1.22406 0.97372 1.01218 1.08019 0.92456 1.78959 1.79838 1.80058 0.22842 0.22790 0.22770 0.75566 0.86543 0.89358 0.68477 0.87537 0.92553 0.74101 1.22739 0.97734 1.00711 1.08488 0.80598 1.79028 1.79829 1.80911 0.21139 0.21050 0.20879 0.60694 0.70458 0.84207 0.24791 0.55924 0.84394 1.13228 0.85937 0.94429 0.89149 1.23635 1.02914 1.18588 0.40031 0.20519 0.36688 1.15920 0.83095 0.82338 0.75477 0.97313 0.98905 1.12088 0.08007 0.16218 0.43082 1.15997 0.83001 0.90524 0.80226 0.85305 1.11537 0.89095 -0.01414 0.29004 0.27976 1.15993 0.83006 0.89869 0.80150 0.98845 0.98505 0.89935 0.10421 0.12149 0.28754 1.17438 0.81390 0.77410 0.32578 0.92043 0.78770 0.85222 -0.04875 0.07697 0.25438 1.17428 0.81410 0.75376 0.35930 0.88377 0.79438 0.92799 0.15266 -0.06645 -0.15683 1.17427 0.81387 0.75358 0.41960 0.89450 0.86919 0.87590 -0.09897 0.03354 -0.08454 1.17434 0.81409 0.77986 0.45469 0.83906 0.87609 0.87849 0.02948 0.11962 0.25004 1.17436 0.81397 0.75340 0.54646 0.80288 0.91035 0.91213 0.17868 0.08187 0.17553 1.17437 0.81402 0.75434 0.52941 0.81029 0.92082 0.89626 0.22033 0.08587 0.12632 1.17437 0.81396 0.75470 0.55783 0.92969 0.83229 0.85769 0.07805 0.18649 0.19797 1.17435 0.81393 0.75395 0.53937 0.92760 0.83711 0.86239 0.04571 0.18804 0.18913 1.17427 0.81412 0.74632 0.51706 0.84436 0.91508 0.90164 0.25076 0.06616 0.11511 1.17432 0.81407 0.75095 0.54351 0.81423 0.91323 0.91257 0.18647 0.07162 0.16202 1.17444 0.81401 0.78036 0.29593 0.83391 0.77895 0.93450 0.10957 -0.02327 -0.03094 1.17431 0.81418 0.72466 0.75528 0.86905 0.88408 0.91364 0.17734 0.14205 0.17000 1.17435 0.81405 0.75202 0.51434 0.92882 0.84082 0.86346 0.01722 0.16745 0.13808 1.17434 0.81405 0.75143 0.50996 0.93023 0.83966 0.86408 0.04498 0.16676 0.13426 1.17439 0.81397 0.75612 0.60469 0.79384 0.89082 0.91091 -0.06197 0.15541 0.11228 1.17438 0.81414 0.73253 0.75725 0.81442 0.90487 0.90951 0.13881 0.18773 0.13710 1.17432 0.81428 0.75180 0.68460 0.90430 0.87395 0.87384 0.14889 0.16754 0.14691 0.51351 0.22348 0.51334 0.21907 0.51146 0.21433 0.51649 0.21985 0.51704 0.22819 0.51172 0.22357 0.50158 0.21853 0.50133 0.20348 0.51311 0.22761 0.51371 0.22781 0.50690 0.22298 0.49857 0.16495 0.51633 0.25584 0.51651 0.25647 0.51297 0.23707</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6573 7.0470 -0.1682</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5332</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.0386 -160.7230 -152.5753</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9453 -5.8300 -3.8279</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.5930 3.7226 11.8703 -4.9453 -5.8300 -3.8279</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">217.0004 272.7934 76.7232 153.3414 133.1417 38.8385 49.8096 29.2446 -8.9158 7.8264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13078.8653 -5187.1314 -689.0603 -1049.2490 160.8105 -545.4816 -520.2236 143.6279 -369.2349 -3151.2146 -2015.0973 -1038.3567 -105.3665 -39.2026 -225.1697</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="6.078114"
                                 y3="-2.014865"
                                 z3="-0.759887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.658697"
                                 y3="-2.839787"
                                 z3="-1.149032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.550824"
                                 y3="0.069577"
                                 z3="0.429119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.562025"
                                 y3="4.953305"
                                 z3="0.892706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.807214"
                                 y3="-0.478633"
                                 z3="0.099033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.783808"
                                 y3="-2.680197"
                                 z3="-0.406037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.132952"
                                 y3="-2.286639"
                                 z3="-0.212944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.005704"
                                 y3="-1.590684"
                                 z3="-0.22062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.440297"
                                 y3="0.907262"
                                 z3="0.276798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.47055"
                                 y3="-1.630946"
                                 z3="-0.334137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.115652"
                                 y3="-0.971405"
                                 z3="0.089972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.021158"
                                 y3="1.669662"
                                 z3="-0.834122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.522979"
                                 y3="1.502387"
                                 z3="1.560413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.044588"
                                 y3="-2.709026"
                                 z3="-1.066989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.334475"
                                 y3="-0.683682"
                                 z3="0.280112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.331151"
                                 y3="3.026364"
                                 z3="-0.673507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.182918"
                                 y3="2.854918"
                                 z3="1.727448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.247203"
                                 y3="3.621878"
                                 z3="0.612218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.894249"
                                 y3="-1.281981"
                                 z3="0.326062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.440719"
                                 y3="-2.83326"
                                 z3="-1.19766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.735462"
                                 y3="-0.798024"
                                 z3="0.152572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.269071"
                                 y3="-1.868944"
                                 z3="-0.588303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.178668"
                                 y3="-1.651803"
                                 z3="-1.12456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.997446"
                                 y3="5.804637"
                                 z3="-0.220773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.032418"
                                 y3="1.200825"
                                 z3="-1.821936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.8525"
                                 y3="0.905399"
                                 z3="2.416656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.378076"
                                 y3="-3.447335"
                                 z3="-1.522464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.929964"
                                 y3="0.140496"
                                 z3="0.87292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.658084"
                                 y3="3.60044"
                                 z3="-1.544681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.241202"
                                 y3="3.339286"
                                 z3="2.706234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.767076"
                                 y3="-0.825291"
                                 z3="0.819745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.534882"
                                 y3="-2.148611"
                                 z3="0.900487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.876218"
                                 y3="-3.661647"
                                 z3="-1.763309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.396942"
                                 y3="-0.069177"
                                 z3="0.629101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.483593"
                                 y3="-0.790648"
                                 z3="-1.735652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.342215"
                                 y3="-2.203642"
                                 z3="-1.573491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.208956"
                                 y3="5.886696"
                                 z3="-0.993162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.931305"
                                 y3="5.42267"
                                 z3="-0.675933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.180311"
                                 y3="6.790532"
                                 z3="0.2297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H15Cl2N3OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.17239999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15Cl2N3OS/c1-23-15-8-6-14(7-9-15)22-16(12-2-4-13(19)5-3-12)20-21-17(22)24-11-10-18/h2-9H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,15,20,21,12,13,16,17,23,19,10,22,9,18,8,11,2,1,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:39ClClSONN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s8;s3s5s7;s9;s9;s10;s10;s12;s13;s4s16s17;s3;s14;s15;s1s20s21;s2s19;s4;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 12.769428 0.000000 9.923461 4.540246 0.000000 9.039563 10.818493 6.401659 0.000000 7.106722 6.432151 2.817248 5.657798 0.000000 6.903177 5.923836 3.989376 7.859284 2.258877 0.000000 8.233748 4.654525 2.823891 7.803983 2.263580 1.418578 0.000000 6.111048 6.843716 3.978381 6.661289 1.414097 1.358214 2.249057 0.000000 7.218257 7.398774 3.224949 4.213604 1.444622 3.667986 3.647729 2.585745 0.000000 4.643093 8.258935 5.356168 6.758914 2.589144 2.487614 3.664675 1.469789 3.235286 0.000000 8.303546 5.066088 1.805099 6.551070 1.398183 2.222567 1.349777 2.231619 2.524105 3.670927 0.000000 7.126175 8.030643 4.076100 3.755576 2.470593 4.436909 4.527455 3.317674 1.411054 3.656390 3.495152 0.000000 7.831302 7.990157 3.535621 3.678573 2.478076 4.629143 4.482580 3.608140 1.417278 4.169083 3.289141 2.452264 0.000000 4.104328 8.704654 6.423987 8.046721 3.803556 2.904739 4.284815 2.474688 4.588896 1.424377 4.654620 4.847107 5.588528 0.000000 4.107126 9.357798 5.935179 5.940747 3.153576 3.765708 4.771842 2.548835 3.198511 1.421611 4.463470 3.511232 3.818784 2.449640 0.000000 7.645197 9.137605 5.002810 2.493878 3.765328 5.820610 5.874684 4.650608 2.447204 4.806656 4.748884 1.410872 2.835919 5.998783 4.322862 0.000000 8.312770 9.090628 4.559230 2.378016 3.762186 5.962410 5.831240 4.857358 2.442129 5.206445 4.588849 2.827125 1.404594 6.612726 4.577526 2.461350 0.000000 8.225270 9.620113 5.203593 1.396597 4.264897 6.466527 6.423130 5.284197 2.820338 5.475795 5.191731 2.444395 2.446323 6.791957 4.796337 1.419427 1.420200 0.000000 11.050301 2.777758 1.908434 8.304866 4.171423 4.403033 2.987412 4.940010 4.963154 6.408455 2.805850 5.814227 5.327695 7.219731 7.253587 6.845859 6.424520 7.110854 0.000000 2.795938 10.099535 7.743032 8.560788 5.026988 4.300781 5.686322 3.781260 5.588186 2.464305 5.999813 5.691490 6.489661 1.407725 2.833420 6.654272 7.351352 7.425834 8.613935 0.000000 2.793082 10.672465 7.342968 6.610316 4.554205 4.927313 6.065299 3.831276 4.512250 2.461803 5.854017 4.601655 5.040657 2.828129 1.411420 5.186297 5.583719 5.649314 8.645011 2.460119 0.000000 1.823012 10.985129 8.120577 7.904344 5.307924 5.120833 6.426605 4.288230 5.534787 2.820100 6.483079 5.566707 6.240721 2.425531 2.429332 6.283193 6.891864 6.911280 9.227514 1.409747 1.407304 0.000000 11.268538 1.897997 2.833185 8.980666 4.688615 4.570411 3.241982 5.262941 5.564600 6.696065 3.364535 6.141367 6.231647 7.300442 7.704393 7.242016 7.307667 7.763259 1.523800 8.700288 9.045535 9.465436 0.000000 9.340688 11.584656 7.348472 1.467717 6.545117 8.671770 8.675725 7.461523 5.128252 7.451482 7.463423 4.302531 4.898333 8.619458 6.643555 2.892701 3.726884 2.453809 9.232078 9.029793 7.157600 8.349997 9.724182 0.000000 6.929578 7.845404 4.380250 4.661638 2.686202 4.211095 4.409091 3.218299 2.171249 3.507235 3.603912 1.094740 3.440885 4.461582 3.642724 2.177320 3.921800 3.439874 5.920327 5.317902 4.648291 5.375366 5.981575 4.968912 0.000000 8.164054 7.775119 3.453963 4.550697 2.699810 4.563859 4.329372 3.731242 2.179198 4.404142 3.245212 3.441334 1.094592 5.795944 4.152927 3.930474 2.173471 3.441599 5.048856 6.743336 5.392320 6.554178 6.147781 5.863520 4.340048 0.000000 4.972308 8.068351 6.361714 8.778937 4.027150 2.551206 3.922929 2.650539 5.050380 2.172542 4.575622 5.349330 6.133342 1.093981 3.435368 6.612530 7.260649 7.470576 6.888241 2.176483 3.921972 3.423714 6.809784 9.350843 4.848285 6.280002 0.000000 4.951646 9.313188 5.499184 5.003477 2.911076 4.117838 4.855653 2.809909 2.561529 2.192272 4.268060 3.009853 2.888654 3.449082 1.092850 3.643607 3.544373 3.875522 6.992308 3.925927 2.158598 3.412396 7.598348 5.843651 3.462258 3.272659 4.349135 0.000000 7.843742 9.755427 5.837619 2.789324 4.635486 6.543849 6.649895 5.396898 3.431827 5.430739 5.591732 2.166603 3.929166 6.477650 4.949128 1.093341 3.459756 2.195791 7.626672 7.018260 5.630045 6.623296 7.863220 2.593527 2.495292 5.023674 7.084491 4.408366 0.000000 8.978568 9.707124 5.179754 2.557169 4.657722 6.798148 6.614480 5.738644 3.443332 6.072656 5.379632 3.920482 2.183232 7.486263 5.357653 3.442115 1.093632 2.168709 6.976544 8.179074 6.281112 7.636897 7.997782 4.022384 5.015197 2.526133 8.158564 4.278698 4.352837 0.000000 12.009116 2.954533 2.421807 8.570590 5.023926 5.456756 4.050783 5.915503 5.627709 7.373178 3.726502 6.478861 5.785087 8.254110 8.120738 7.365692 6.749125 7.482776 1.101869 9.637705 9.525969 10.188035 2.193095 9.528767 6.687134 5.449631 7.963307 7.757576 8.152318 7.172017 0.000000 10.742924 3.031310 2.472026 8.741609 4.162531 4.007511 2.651047 4.710104 5.147132 6.152843 2.809879 6.161313 5.464490 6.890171 7.051166 7.275720 6.682721 7.499999 1.100071 8.275335 8.413207 8.933324 2.182221 9.752847 6.284149 5.018534 6.520771 6.858206 8.123874 7.198154 1.809972 0.000000 2.926960 10.584764 8.595913 9.604982 5.961076 4.951896 6.356446 4.652919 6.608273 3.457386 6.824556 6.669017 7.554291 2.178811 3.926935 7.647526 8.433718 8.477182 9.324665 1.093546 3.448297 2.179163 9.297227 10.013855 6.198538 7.790429 2.518859 5.019353 7.946200 9.270546 10.378353 8.951630 0.000000 2.922555 11.535389 7.951492 6.324666 5.247081 5.893140 6.947351 4.724403 4.947366 3.454088 6.596859 4.968318 5.248121 3.921619 2.180179 5.273501 5.543628 5.553783 9.374911 3.448416 1.093551 2.176600 9.862674 6.839631 5.164258 5.630434 5.015449 2.487849 5.671902 6.119189 10.193886 9.174703 4.347484 0.000000 11.667215 2.433919 3.026849 8.743613 5.033085 5.237008 3.972836 5.750457 5.689261 7.143560 3.835180 6.058389 6.381986 7.797487 8.074462 7.036262 7.306187 7.604269 2.199864 9.170880 9.410442 9.878946 1.099091 9.369980 5.865133 6.447113 7.361110 7.914070 7.552372 8.016818 2.571306 3.113414 9.790274 10.185163 0.000000 10.453748 2.439454 3.131176 9.019732 4.274251 3.775223 2.595923 4.594602 5.322241 5.970947 3.040246 5.849844 6.175966 6.426757 7.093962 7.071299 7.333824 7.731543 2.182315 7.817399 8.378777 8.673918 1.098052 9.719792 5.548831 6.145365 5.854153 7.128823 7.661017 8.115318 3.107677 2.482078 8.348919 9.261760 1.823620 0.000000 9.845613 11.105875 7.070906 2.133630 6.537806 8.644186 8.537955 7.519930 5.179681 7.651201 7.321921 4.226302 5.126269 8.789849 7.022032 2.880731 4.092304 2.776348 8.897920 9.301814 7.644241 8.763470 9.266754 1.106813 4.761871 6.129182 9.421844 6.281954 2.394338 4.514141 9.167899 9.521348 10.257329 7.459449 8.805869 9.300726 0.000000 8.515868 11.928124 7.741478 2.134446 6.551750 8.549920 8.727312 7.287138 5.188555 7.076908 7.605831 4.233463 5.137448 8.141882 6.193877 2.881455 4.103599 2.781795 9.620006 8.408978 6.529811 7.657707 10.039977 1.106870 4.768969 6.141613 8.927467 5.504572 2.386700 4.527618 10.026921 10.080722 9.353603 6.159778 9.731857 9.915810 1.811750 0.000000 10.124366 12.493759 8.221597 2.048722 7.537115 9.693123 9.673091 8.475098 6.102578 8.445321 8.433894 5.366429 5.712834 9.626526 7.562970 3.963057 4.426138 3.325264 10.103219 9.988202 8.007554 9.230173 10.655687 1.099252 6.063967 6.599235 10.388605 6.722998 3.687524 4.479400 10.325460 10.631165 10.976705 7.586952 10.283216 10.707238 1.804395 1.804220 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1973795 0.1011111 0.0699577</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= 265 266 266 266 267 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 17391 NPrTT= 86451 LenC2= 13864 LenP2D= 42007.</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= 294 RedAO= T EigKep= 6.15D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 265 265 265 265 265 MxSgAt= 39 MxSgA2= 39.</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">-2212.65787769731</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.69075629055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032878593238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.85438648930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163630198745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.20672540372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.647661085573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.91828717452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.711561770793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.97900087315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060713698631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98370739798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004706524831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98402518987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317791889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98407837704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053187176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98408454320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006166159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98427122829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186685088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98427537055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004142256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98427371382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001656729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98427568692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001973099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98427574252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98427574532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98427574548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.98427574560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</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">-2212.98427575</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.206186211334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.846546525358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.111705609960e+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">IVT=      281464 IEndB=      281464 NGot=   402653184 MDV=   402475091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475091 LenY=   402388214</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.04547112e+00 2.77249136e+00 -6.61711282e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">17 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045976176 -0.000427463 -0.001149039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029895738 -0.019120096 0.009141134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006366469 0.043012467 -0.002224409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000740842 0.009906648 0.006161438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001472466 -0.012633903 -0.001173041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050495588 -0.009792097 -0.001889134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046545158 0.014215576 0.001616675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014068872 0.001973776 -0.000301116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002830233 -0.007669560 -0.002390087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014531140 -0.001074866 -0.001160075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029288408 -0.018599321 -0.000337710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001422143 -0.007469709 -0.004392201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004113025 -0.009433361 0.002527216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003763743 -0.007032288 -0.005883699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001453141 0.006003377 0.005596113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003605435 0.005089925 -0.003641378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137797 0.001951324 0.000204978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005600441 -0.001742054 0.011595041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011813105 -0.012629143 0.017057310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270006 -0.005744553 -0.005191902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141741 0.004895371 0.005750466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021471324 0.000621962 0.000595457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019089843 -0.001397456 -0.021261383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449660 0.008006500 0.011710369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415884 -0.001584396 -0.000648001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000324537 -0.001391945 -0.000034334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001028205 0.000674072 0.000392522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168968 0.000766163 0.001346868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002465394 0.002581561 -0.003221682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277065 0.002076883 0.001264358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003708362 -0.001353412 -0.005415352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059175 0.002210717 -0.005160016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001683904 -0.000883105 -0.001253297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001871982 0.000953597 0.001426994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386020 0.001230808 0.004784012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002563429 0.008282490 0.004454753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001092526 0.002374381 -0.008354165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007583679 -0.000729696 -0.004492795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004148802 0.003880824 -0.006050888</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050495588</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011552575</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">-2213.00743417858</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00747180514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037626563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00747150527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000299875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00747200086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000495595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00747203485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00747204842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00747204882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00747204882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00747204882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-2213.00747205</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">2.205050891698e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.777631178135e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.077899393906e+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">IVT=      281464 IEndB=      281464 NGot=   402653184 MDV=   402475091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475091 LenY=   402388214</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">Fock matrices will be formed incrementally for  20 cycles.</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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-100.708879 -100.684805 -88.122493 -18.817388 -14.089293 -14.026313 -14.024889 -9.998344 -9.994400 -9.983887 -9.976647 -9.974842 -9.970704 -9.957733 -9.951029 -9.944800 -9.941269 -9.939697 -9.936613 -9.932342 -9.930556 -9.930101 -9.928741 -9.925008 -9.187894 -9.163372 -7.723338 -7.013614 -7.000005 -6.999551 -6.989114 -6.975698 -6.975218 -5.746786 -5.741389 -5.732468 -0.994073 -0.993439 -0.873049 -0.820369 -0.800664 -0.794781 -0.777477 -0.760921 -0.725089 -0.715784 -0.709825 -0.700043 -0.682586 -0.662284 -0.650260 -0.598874 -0.588026 -0.584208 -0.575010 -0.565952 -0.542143 -0.533328 -0.511215 -0.496521 -0.471884 -0.465649 -0.446858 -0.435110 -0.433276 -0.431392 -0.428384 -0.417746 -0.411064 -0.409008 -0.398728 -0.396916 -0.392988 -0.386986 -0.385246 -0.370374 -0.366391 -0.360499 -0.347414 -0.344997 -0.340528 -0.329689 -0.317078 -0.311197 -0.304329 -0.304194 -0.278758 -0.274507 -0.272606 -0.267052 -0.259299 -0.252902 -0.249077 -0.248015 -0.236395 -0.227913 -0.211740 -0.201451 -0.081026 -0.071713 -0.061995 -0.055980 -0.045198 -0.025063 -0.019433 -0.005891 -0.000215 0.010786 0.022290 0.063849 0.066513 0.072109 0.088549 0.091159 0.093574 0.107317 0.113581 0.116387 0.123572 0.125864 0.130442 0.135986 0.143487 0.144492 0.147448 0.149984 0.150930 0.167195 0.168687 0.175964 0.181796 0.184084 0.194876 0.199455 0.212381 0.217406 0.224161 0.228117 0.231911 0.244107 0.245889 0.253939 0.263281 0.264063 0.268983 0.275226 0.277399 0.284204 0.285453 0.293451 0.298708 0.300127 0.307970 0.315813 0.320930 0.323914 0.331760 0.333326 0.338694 0.344805 0.345251 0.353015 0.356325 0.366961 0.370360 0.377096 0.380397 0.386943 0.388692 0.392295 0.405509 0.406354 0.411663 0.413771 0.425046 0.428293 0.438602 0.452310 0.459232 0.461256 0.465451 0.479657 0.483836 0.490631 0.498131 0.508901 0.519104 0.542748 0.550932 0.565094 0.576318 0.581194 0.590704 0.595492 0.603685 0.610735 0.613681 0.624423 0.629213 0.630981 0.650877 0.651555 0.660513 0.681486 0.686939 0.694714 0.700404 0.715876 0.721808 0.734566 0.737107 0.755030 0.757516 0.775226 0.782387 0.791865 0.813485 0.835805 0.844729 0.850745 0.868057 0.874949 0.892223 0.913577 0.935153 0.940928 0.950277 0.960430 0.964809 0.973539 0.986629 1.009372 1.018270 1.024275 1.030935 1.043918 1.062094 1.069264 1.086001 1.087167 1.096089 1.101774 1.139061 1.160391 1.189348 1.200936 1.206265 1.262673 1.266762 1.290377 1.329726 1.361733 1.396779 1.459213 1.468775 1.500182 1.550802 1.775585 5.113089 5.133807 5.231930 5.869247 5.900936 5.904048 5.906597 5.907120 5.926558 7.456818 8.662893 8.802397 22.261160 22.312186 22.445716 22.469897 22.485814 22.492690 22.502896 22.549534 22.554572 22.581165 22.590503 22.596123 22.672785 22.680471 22.695358 22.748251 22.765596 31.462685 31.526724 31.559709 41.538275 191.721428 217.533776 217.704102</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.205050891698D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7608.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T12:18:42.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl S O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.006635 -0.031439 0.323255 -0.251182 -0.324429 -0.112503 -0.076267 0.068872 0.363047 0.349058 -0.215754 -0.349616 -0.332041 -0.383044 -0.331566 -0.344876 -0.343005 0.332534 -0.624606 -0.210619 -0.229764 -0.150459 -0.570739 -0.540434 0.263015 0.267592 0.274211 0.263668 0.254766 0.264706 0.279890 0.295192 0.259280 0.258477 0.270120 0.336481 0.227829 0.227027 0.249959</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="294">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="294">0.74383 1.22402 0.97461 1.01036 1.08823 0.92833 1.78211 1.80293 1.80248 0.22888 0.22744 0.22771 0.66095 0.92414 0.91581 0.56928 0.96984 0.97272 0.74383 1.22404 0.97401 1.01238 1.08205 0.92961 1.79005 1.79480 1.80244 0.22878 0.22843 0.22788 0.75650 0.81688 0.91315 0.73096 0.82105 0.99048 0.74107 1.22730 0.97855 1.00664 1.09083 0.84105 1.78810 1.79614 1.81032 0.21212 0.21120 0.20901 0.57210 0.67074 0.85147 0.27349 0.55115 0.91434 1.13233 0.85935 0.94595 0.90204 1.27270 1.00641 1.15020 0.44419 0.20565 0.34000 1.15918 0.83095 0.82089 0.75727 0.96961 0.98567 1.13709 0.07784 0.15042 0.42727 1.16008 0.82990 0.91031 0.82758 0.82372 1.09697 0.89577 0.01832 0.28892 0.29291 1.16004 0.82998 0.90237 0.83516 0.95904 0.97218 0.90014 0.13692 0.11899 0.29196 1.17438 0.81392 0.77549 0.30924 0.92132 0.79911 0.84324 -0.05102 0.07459 0.23215 1.17430 0.81409 0.75242 0.38060 0.86707 0.79038 0.93785 0.22000 -0.08680 -0.18694 1.17431 0.81389 0.75235 0.45328 0.88578 0.89379 0.83801 -0.08988 -0.09125 0.05409 1.17441 0.81406 0.77719 0.46480 0.82588 0.87408 0.85959 0.02740 0.09712 0.23846 1.17439 0.81398 0.75355 0.55373 0.77248 0.90710 0.93117 0.20565 0.07364 0.15250 1.17439 0.81404 0.75394 0.54563 0.77542 0.91817 0.91995 0.22489 0.08348 0.12043 1.17439 0.81399 0.75488 0.56833 0.92899 0.87702 0.80150 0.06937 0.16723 0.19735 1.17437 0.81396 0.75306 0.55346 0.91326 0.88490 0.81571 0.02356 0.16736 0.22072 1.17431 0.81413 0.74697 0.53140 0.81410 0.91159 0.91236 0.26828 0.06323 0.09393 1.17435 0.81410 0.75062 0.55049 0.79178 0.90722 0.92761 0.21634 0.05890 0.14004 1.17449 0.81403 0.77838 0.32065 0.80421 0.76975 0.94998 0.16427 -0.02907 -0.07413 1.17439 0.81416 0.72816 0.75822 0.85201 0.87132 0.90361 0.18382 0.16991 0.12090 1.17437 0.81407 0.75212 0.53516 0.91604 0.88265 0.82064 -0.00966 0.14016 0.19555 1.17437 0.81407 0.75211 0.52518 0.92632 0.87447 0.81835 0.06629 0.11217 0.16925 1.17452 0.81398 0.75228 0.64236 0.75212 0.91420 0.86192 -0.04436 0.07092 0.16784 1.17448 0.81413 0.73680 0.75618 0.81031 0.86446 0.90637 0.17265 0.18792 0.11205 1.17435 0.81431 0.74888 0.69102 0.94201 0.87133 0.82190 0.17387 0.17136 0.12883 0.51215 0.22887 0.51178 0.22200 0.50964 0.20797 0.51485 0.22663 0.51410 0.23535 0.50984 0.22899 0.50680 0.22166 0.50283 0.18795 0.51108 0.22981 0.51155 0.23123 0.50955 0.22265 0.50543 0.17090 0.51125 0.26221 0.51140 0.26316 0.51221 0.23523</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl S O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.053653 -0.067312 0.254371 -0.258811 -0.316176 -0.144494 -0.106781 0.107573 0.337033 0.315628 -0.152971 -0.338179 -0.330331 -0.353048 -0.320368 -0.330302 -0.331451 0.327439 -0.576488 -0.221095 -0.232587 -0.105773 -0.535349 -0.537850 0.258984 0.266219 0.282392 0.258529 0.250553 0.261170 0.271542 0.309225 0.259112 0.257221 0.267806 0.323667 0.226544 0.225449 0.252562</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">7.33938157e-01 2.96170962e+00 -1.16366278e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8655 7.5279 -0.2958</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7613</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-185.0925 -157.4194 -155.1554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1729 -5.9417 -7.4701</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.2034 8.4697 10.7337 -6.1729 -5.9417 -7.4701</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">167.2270 288.5811 82.2649 141.6602 145.3249 70.4331 42.5233 43.6648 -20.1534 21.9934</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13012.1057 -5397.2856 -817.6044 -707.0011 -176.1290 -371.9292 -710.4055 3.6511 -508.9517 -3240.9372 -2124.6449 -1142.6296 -278.4415 -137.2038 -150.2185</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">-2213.007472</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.472E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.503E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.2772445,6.2970267,7.9802179,-4.5894173,-4.417506,-5.5538507</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15Cl2N3O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7339382 2.9617096 -0.1163663</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.07811431"
                        y3="-2.0148651"
                        z3="-0.75988678">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000041026 -0.000000343 0.000005913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000045115 -0.000028373 0.000001534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000087071 -0.000040575 -0.000020671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010600 -0.000037991 -0.000020126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000028585 0.000045168 -0.000013005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000095156 0.000000531 -0.000002319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000064924 0.000042475 0.000014034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000044325 -0.000052021 0.000015957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001614 -0.000005227 -0.000019488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027485 0.000007812 0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000107910 0.000009847 0.000012837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011014 -0.000011733 0.000001348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009411 0.000023750 0.000018915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013482 -0.000012856 -0.000007440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016936 0.000007733 0.000002685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003150 0.000002617 0.000004050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011494 -0.000030088 0.000021269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000022595 0.000054685 -0.000010019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000021256 -0.000010319 -0.000033460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008022 -0.000004927 0.000002848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000905 -0.000002785 0.000002404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000058169 -0.000005934 -0.000002760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000056721 0.000047086 0.000041772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005766 -0.000002601 -0.000001334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000280 -0.000007299 -0.000000487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000967 -0.000001584 -0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003511 -0.000000996 0.000005233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001004 -0.000003150 -0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001539 0.000004313 -0.000003584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004523 0.000009975 -0.000004431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005171 0.000003018 0.000010487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005884 0.000005853 0.000009021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000454 -0.000005698 0.000002814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002097 -0.000001644 -0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003693 -0.000005154 -0.000011269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000011020 0.000003921 -0.000005543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001468 0.000002007 -0.000004579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000008123 -0.000000939 -0.000003378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000006306 0.000001448 -0.000007308</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.658697"
                        y3="-2.83978707"
                        z3="-1.14903224"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.55082412"
                        y3="0.06957677"
                        z3="0.42911865"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.56202496"
                        y3="4.95330465"
                        z3="0.89270607"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.80721379"
                        y3="-0.47863318"
                        z3="0.09903281"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.7838076"
                        y3="-2.68019678"
                        z3="-0.40603744"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.13295158"
                        y3="-2.28663899"
                        z3="-0.2129441"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00570378"
                        y3="-1.59068402"
                        z3="-0.22061999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.44029738"
                        y3="0.90726186"
                        z3="0.27679816"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.47054962"
                        y3="-1.63094642"
                        z3="-0.3341365"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11565195"
                        y3="-0.97140463"
                        z3="0.08997226"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.02115807"
                        y3="1.6696617"
                        z3="-0.83412176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.5229789"
                        y3="1.50238716"
                        z3="1.56041266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.04458823"
                        y3="-2.70902646"
                        z3="-1.06698918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.33447474"
                        y3="-0.68368242"
                        z3="0.28011243"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.33115124"
                        y3="3.02636366"
                        z3="-0.67350685"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.18291805"
                        y3="2.85491848"
                        z3="1.72744757"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.24720338"
                        y3="3.62187783"
                        z3="0.61221837"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.89424886"
                        y3="-1.28198115"
                        z3="0.32606204"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.44071898"
                        y3="-2.83326005"
                        z3="-1.19765951"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.7354619"
                        y3="-0.79802358"
                        z3="0.15257191"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.26907055"
                        y3="-1.86894443"
                        z3="-0.58830329"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.17866756"
                        y3="-1.65180329"
                        z3="-1.1245595"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.9974463"
                        y3="5.80463707"
                        z3="-0.22077278"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.03241792"
                        y3="1.20082503"
                        z3="-1.82193587"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.85249978"
                        y3="0.90539878"
                        z3="2.41665599"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.37807646"
                        y3="-3.44733501"
                        z3="-1.52246387"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.92996355"
                        y3="0.14049558"
                        z3="0.8729205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.65808414"
                        y3="3.60044027"
                        z3="-1.54468119"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.24120183"
                        y3="3.33928577"
                        z3="2.70623351"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.76707619"
                        y3="-0.82529127"
                        z3="0.81974489"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.5348818"
                        y3="-2.14861108"
                        z3="0.90048674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.87621824"
                        y3="-3.66164718"
                        z3="-1.76330857"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.39694197"
                        y3="-0.0691769"
                        z3="0.62910105"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48359324"
                        y3="-0.79064835"
                        z3="-1.73565207"/>
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                        id="a36"
                        x3="-4.34221451"
                        y3="-2.20364162"
                        z3="-1.57349066"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.20895601"
                        y3="5.886696"
                        z3="-0.99316188"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.93130451"
                        y3="5.42267004"
                        z3="-0.6759331"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.18031141"
                        y3="6.79053235"
                        z3="0.22969955"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.17239999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15Cl2N3OS/c1-23-15-8-6-14(7-9-15)22-16(12-2-4-13(19)5-3-12)20-21-17(22)24-11-10-18/h2-9H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,15,20,21,12,13,16,17,23,19,10,22,9,18,8,11,2,1,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:39ClClSONN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s8;s3s5s7;s9;s9;s10;s10;s12;s13;s4s16s17;s3;s14;s15;s1s20s21;s2s19;s4;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260047</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15Cl2N3OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.07811"
                        y3="-2.01486"
                        z3="-0.75989"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.6587"
                        y3="-2.83979"
                        z3="-1.14903"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.55082"
                        y3="0.06958"
                        z3="0.42912"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.56203"
                        y3="4.95331"
                        z3="0.89271"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.80721"
                        y3="-0.47863"
                        z3="0.09903"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.78381"
                        y3="-2.6802"
                        z3="-0.40604"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.13295"
                        y3="-2.28664"
                        z3="-0.21294"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0057"
                        y3="-1.59068"
                        z3="-0.22062"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4403"
                        y3="0.90726"
                        z3="0.2768"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.47055"
                        y3="-1.63095"
                        z3="-0.33414"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11565"
                        y3="-0.97141"
                        z3="0.08997"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.02116"
                        y3="1.66966"
                        z3="-0.83412"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.52298"
                        y3="1.50239"
                        z3="1.56041"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.04459"
                        y3="-2.70903"
                        z3="-1.06699"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.33448"
                        y3="-0.68368"
                        z3="0.28011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.33115"
                        y3="3.02636"
                        z3="-0.67351"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.18292"
                        y3="2.85492"
                        z3="1.72745"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.2472"
                        y3="3.62188"
                        z3="0.61222"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.89425"
                        y3="-1.28198"
                        z3="0.32606"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.44072"
                        y3="-2.83326"
                        z3="-1.19766"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.73546"
                        y3="-0.79802"
                        z3="0.15257"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.26907"
                        y3="-1.86894"
                        z3="-0.5883"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.17867"
                        y3="-1.6518"
                        z3="-1.12456"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.99745"
                        y3="5.80464"
                        z3="-0.22077"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.03242"
                        y3="1.20083"
                        z3="-1.82194"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.8525"
                        y3="0.9054"
                        z3="2.41666"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.37808"
                        y3="-3.44734"
                        z3="-1.52246"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.92996"
                        y3="0.1405"
                        z3="0.87292"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.65808"
                        y3="3.60044"
                        z3="-1.54468"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.2412"
                        y3="3.33929"
                        z3="2.70623"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.76708"
                        y3="-0.82529"
                        z3="0.81975"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.53488"
                        y3="-2.14861"
                        z3="0.90049"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.87622"
                        y3="-3.66165"
                        z3="-1.76331"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.39694"
                        y3="-0.06918"
                        z3="0.6291"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.48359"
                        y3="-0.79065"
                        z3="-1.73565"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.34222"
                        y3="-2.20364"
                        z3="-1.57349"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.20896"
                        y3="5.8867"
                        z3="-0.99316"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.93131"
                        y3="5.42267"
                        z3="-0.67593"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.18031"
                        y3="6.79053"
                        z3="0.2297"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
               </bondArray>
               <formula concise="C17H15Cl2N3OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.17239999999975</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/C17H15Cl2N3OS/c1-23-15-8-6-14(7-9-15)22-16(12-2-4-13(19)5-3-12)20-21-17(22)24-11-10-18/h2-9H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,15,20,21,12,13,16,17,23,19,10,22,9,18,8,11,2,1,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:39ClClSONN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s8;s3s5s7;s9;s9;s10;s10;s12;s13;s4s16s17;s3;s14;s15;s1s20s21;s2s19;s4;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s23;s23;s24;s24;s24;/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-8723.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=000260047-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260047</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000200 0.000044 0.073955 0.027717</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">-7.367305e-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">2281.6733768443</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.078114"
                                 y3="-2.014865"
                                 z3="-0.759887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.658697"
                                 y3="-2.839787"
                                 z3="-1.149032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.550824"
                                 y3="0.069577"
                                 z3="0.429119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.562025"
                                 y3="4.953305"
                                 z3="0.892706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.807214"
                                 y3="-0.478633"
                                 z3="0.099033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.783808"
                                 y3="-2.680197"
                                 z3="-0.406037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.132952"
                                 y3="-2.286639"
                                 z3="-0.212944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.005704"
                                 y3="-1.590684"
                                 z3="-0.22062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.440297"
                                 y3="0.907262"
                                 z3="0.276798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.47055"
                                 y3="-1.630946"
                                 z3="-0.334137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.115652"
                                 y3="-0.971405"
                                 z3="0.089972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.021158"
                                 y3="1.669662"
                                 z3="-0.834122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.522979"
                                 y3="1.502387"
                                 z3="1.560413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.044588"
                                 y3="-2.709026"
                                 z3="-1.066989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.334475"
                                 y3="-0.683682"
                                 z3="0.280112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.331151"
                                 y3="3.026364"
                                 z3="-0.673507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.182918"
                                 y3="2.854918"
                                 z3="1.727448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.247203"
                                 y3="3.621878"
                                 z3="0.612218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.894249"
                                 y3="-1.281981"
                                 z3="0.326062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.440719"
                                 y3="-2.83326"
                                 z3="-1.19766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.735462"
                                 y3="-0.798024"
                                 z3="0.152572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.269071"
                                 y3="-1.868944"
                                 z3="-0.588303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.178668"
                                 y3="-1.651803"
                                 z3="-1.12456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.997446"
                                 y3="5.804637"
                                 z3="-0.220773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.032418"
                                 y3="1.200825"
                                 z3="-1.821936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.8525"
                                 y3="0.905399"
                                 z3="2.416656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.378076"
                                 y3="-3.447335"
                                 z3="-1.522464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.929964"
                                 y3="0.140496"
                                 z3="0.87292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.658084"
                                 y3="3.60044"
                                 z3="-1.544681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.241202"
                                 y3="3.339286"
                                 z3="2.706234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.767076"
                                 y3="-0.825291"
                                 z3="0.819745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.534882"
                                 y3="-2.148611"
                                 z3="0.900487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.876218"
                                 y3="-3.661647"
                                 z3="-1.763309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.396942"
                                 y3="-0.069177"
                                 z3="0.629101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.483593"
                                 y3="-0.790648"
                                 z3="-1.735652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.342215"
                                 y3="-2.203642"
                                 z3="-1.573491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.208956"
                                 y3="5.886696"
                                 z3="-0.993162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.931305"
                                 y3="5.42267"
                                 z3="-0.675933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.180311"
                                 y3="6.790532"
                                 z3="0.2297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H15Cl2N3OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.17239999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15Cl2N3OS/c1-23-15-8-6-14(7-9-15)22-16(12-2-4-13(19)5-3-12)20-21-17(22)24-11-10-18/h2-9H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,15,20,21,12,13,16,17,23,19,10,22,9,18,8,11,2,1,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:39ClClSONN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s8;s3s5s7;s9;s9;s10;s10;s12;s13;s4s16s17;s3;s14;s15;s1s20s21;s2s19;s4;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 12.769428 0.000000 9.923461 4.540246 0.000000 9.039563 10.818494 6.401659 0.000000 7.106722 6.432151 2.817248 5.657798 0.000000 6.903177 5.923836 3.989376 7.859284 2.258878 0.000000 8.233748 4.654525 2.823891 7.803983 2.263580 1.418578 0.000000 6.111048 6.843716 3.978381 6.661290 1.414097 1.358215 2.249058 0.000000 7.218256 7.398775 3.224949 4.213604 1.444622 3.667987 3.647730 2.585745 0.000000 4.643092 8.258935 5.356168 6.758914 2.589145 2.487615 3.664676 1.469789 3.235286 0.000000 8.303546 5.066087 1.805099 6.551070 1.398183 2.222567 1.349777 2.231619 2.524105 3.670927 0.000000 7.126175 8.030643 4.076100 3.755576 2.470594 4.436909 4.527456 3.317674 1.411054 3.656390 3.495152 0.000000 7.831301 7.990157 3.535621 3.678573 2.478076 4.629143 4.482580 3.608140 1.417278 4.169083 3.289141 2.452265 0.000000 4.104327 8.704654 6.423987 8.046721 3.803556 2.904740 4.284816 2.474687 4.588895 1.424376 4.654619 4.847107 5.588528 0.000000 4.107125 9.357798 5.935179 5.940747 3.153576 3.765709 4.771842 2.548835 3.198511 1.421611 4.463470 3.511232 3.818784 2.449640 0.000000 7.645197 9.137605 5.002810 2.493878 3.765328 5.820611 5.874685 4.650608 2.447203 4.806656 4.748884 1.410872 2.835920 5.998783 4.322862 0.000000 8.312770 9.090628 4.559229 2.378016 3.762186 5.962409 5.831240 4.857358 2.442129 5.206445 4.588849 2.827126 1.404593 6.612725 4.577525 2.461350 0.000000 8.225270 9.620113 5.203593 1.396597 4.264897 6.466527 6.423130 5.284198 2.820337 5.475795 5.191731 2.444394 2.446323 6.791957 4.796337 1.419427 1.420201 0.000000 11.050301 2.777758 1.908434 8.304866 4.171422 4.403033 2.987411 4.940010 4.963154 6.408456 2.805851 5.814227 5.327695 7.219730 7.253587 6.845859 6.424520 7.110854 0.000000 2.795938 10.099535 7.743032 8.560789 5.026989 4.300782 5.686323 3.781260 5.588185 2.464305 5.999813 5.691490 6.489661 1.407725 2.833420 6.654273 7.351352 7.425834 8.613936 0.000000 2.793081 10.672465 7.342968 6.610317 4.554205 4.927314 6.065300 3.831276 4.512250 2.461802 5.854017 4.601655 5.040657 2.828129 1.411420 5.186298 5.583719 5.649315 8.645012 2.460119 0.000000 1.823011 10.985129 8.120577 7.904344 5.307925 5.120834 6.426606 4.288230 5.534787 2.820100 6.483080 5.566707 6.240721 2.425531 2.429332 6.283193 6.891863 6.911281 9.227514 1.409748 1.407304 0.000000 11.268538 1.897996 2.833186 8.980666 4.688616 4.570412 3.241982 5.262942 5.564600 6.696066 3.364535 6.141367 6.231648 7.300443 7.704394 7.242016 7.307667 7.763259 1.523800 8.700288 9.045536 9.465437 0.000000 9.340687 11.584656 7.348471 1.467717 6.545117 8.671770 8.675725 7.461523 5.128252 7.451481 7.463423 4.302531 4.898333 8.619457 6.643554 2.892701 3.726884 2.453808 9.232077 9.029793 7.157601 8.349997 9.724182 0.000000 6.929578 7.845404 4.380250 4.661638 2.686202 4.211096 4.409091 3.218299 2.171249 3.507235 3.603912 1.094740 3.440885 4.461581 3.642724 2.177320 3.921801 3.439874 5.920327 5.317902 4.648292 5.375366 5.981575 4.968912 0.000000 8.164054 7.775119 3.453962 4.550697 2.699810 4.563859 4.329372 3.731242 2.179199 4.404142 3.245213 3.441335 1.094592 5.795944 4.152928 3.930474 2.173470 3.441599 5.048856 6.743336 5.392321 6.554178 6.147782 5.863520 4.340048 0.000000 4.972308 8.068351 6.361714 8.778937 4.027150 2.551206 3.922929 2.650539 5.050380 2.172543 4.575622 5.349330 6.133342 1.093982 3.435369 6.612530 7.260649 7.470577 6.888241 2.176484 3.921972 3.423715 6.809784 9.350843 4.848285 6.280002 0.000000 4.951645 9.313188 5.499184 5.003477 2.911076 4.117839 4.855654 2.809909 2.561529 2.192272 4.268060 3.009854 2.888654 3.449081 1.092849 3.643607 3.544372 3.875522 6.992308 3.925928 2.158598 3.412396 7.598349 5.843650 3.462258 3.272660 4.349135 0.000000 7.843741 9.755426 5.837618 2.789324 4.635486 6.543849 6.649895 5.396898 3.431827 5.430738 5.591732 2.166603 3.929166 6.477650 4.949127 1.093340 3.459757 2.195791 7.626671 7.018260 5.630045 6.623296 7.863220 2.593527 2.495292 5.023674 7.084491 4.408365 0.000000 8.978568 9.707124 5.179754 2.557169 4.657722 6.798149 6.614480 5.738645 3.443333 6.072656 5.379633 3.920483 2.183232 7.486262 5.357654 3.442115 1.093632 2.168709 6.976545 8.179074 6.281113 7.636897 7.997782 4.022384 5.015198 2.526133 8.158564 4.278698 4.352838 0.000000 12.009115 2.954533 2.421807 8.570590 5.023926 5.456755 4.050783 5.915503 5.627709 7.373178 3.726502 6.478861 5.785087 8.254109 8.120738 7.365692 6.749125 7.482776 1.101869 9.637705 9.525969 10.188035 2.193096 9.528766 6.687134 5.449630 7.963307 7.757577 8.152318 7.172017 0.000000 10.742924 3.031310 2.472027 8.741609 4.162531 4.007511 2.651047 4.710105 5.147133 6.152844 2.809879 6.161313 5.464490 6.890171 7.051166 7.275720 6.682721 7.499999 1.100071 8.275335 8.413207 8.933325 2.182222 9.752847 6.284150 5.018534 6.520770 6.858207 8.123874 7.198154 1.809972 0.000000 2.926960 10.584764 8.595913 9.604983 5.961076 4.951896 6.356446 4.652919 6.608273 3.457386 6.824556 6.669017 7.554291 2.178811 3.926935 7.647526 8.433717 8.477182 9.324665 1.093546 3.448297 2.179164 9.297227 10.013854 6.198538 7.790429 2.518859 5.019352 7.946200 9.270546 10.378353 8.951631 0.000000 2.922555 11.535389 7.951492 6.324666 5.247082 5.893141 6.947352 4.724403 4.947366 3.454087 6.596860 4.968319 5.248121 3.921619 2.180179 5.273502 5.543628 5.553783 9.374911 3.448416 1.093551 2.176599 9.862674 6.839631 5.164258 5.630434 5.015450 2.487849 5.671902 6.119190 10.193886 9.174703 4.347484 0.000000 11.667214 2.433919 3.026849 8.743612 5.033085 5.237008 3.972836 5.750457 5.689261 7.143560 3.835180 6.058389 6.381986 7.797486 8.074462 7.036262 7.306187 7.604269 2.199863 9.170880 9.410442 9.878947 1.099091 9.369979 5.865133 6.447112 7.361110 7.914070 7.552372 8.016818 2.571306 3.113414 9.790274 10.185163 0.000000 10.453748 2.439454 3.131177 9.019733 4.274251 3.775224 2.595924 4.594603 5.322242 5.970948 3.040247 5.849845 6.175967 6.426757 7.093963 7.071300 7.333824 7.731543 2.182316 7.817399 8.378778 8.673919 1.098052 9.719792 5.548832 6.145366 5.854153 7.128825 7.661017 8.115319 3.107677 2.482079 8.348919 9.261761 1.823621 0.000000 9.845613 11.105875 7.070905 2.133629 6.537806 8.644186 8.537955 7.519930 5.179681 7.651201 7.321921 4.226301 5.126270 8.789848 7.022031 2.880731 4.092305 2.776348 8.897920 9.301814 7.644242 8.763469 9.266754 1.106813 4.761871 6.129182 9.421844 6.281954 2.394338 4.514141 9.167898 9.521348 10.257329 7.459450 8.805869 9.300726 0.000000 8.515868 11.928124 7.741478 2.134446 6.551751 8.549920 8.727313 7.287138 5.188555 7.076907 7.605831 4.233462 5.137448 8.141882 6.193876 2.881455 4.103600 2.781795 9.620007 8.408978 6.529811 7.657706 10.039978 1.106870 4.768969 6.141613 8.927467 5.504572 2.386700 4.527618 10.026921 10.080723 9.353603 6.159778 9.731857 9.915811 1.811751 0.000000 10.124365 12.493758 8.221596 2.048721 7.537114 9.693123 9.673090 8.475097 6.102578 8.445321 8.433894 5.366428 5.712834 9.626525 7.562970 3.963056 4.426138 3.325264 10.103219 9.988202 8.007554 9.230173 10.655686 1.099252 6.063967 6.599234 10.388605 6.722997 3.687524 4.479399 10.325459 10.631165 10.976705 7.586952 10.283215 10.707239 1.804395 1.804220 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15Cl2N3OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-6.099001"
                                 y3="-2.667953"
                                 z3="0.147846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.640245"
                                 y3="-1.906797"
                                 z3="0.584356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.16966"
                                 y3="0.821766"
                                 z3="-0.475748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.543811"
                                 y3="5.136361"
                                 z3="-0.090143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.522723"
                                 y3="-0.12642"
                                 z3="-0.298113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.788279"
                                 y3="-2.367968"
                                 z3="-0.211659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.073604"
                                 y3="-1.775208"
                                 z3="-0.306191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.136964"
                                 y3="-1.373676"
                                 z3="-0.204101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.021754"
                                 y3="1.209446"
                                 z3="-0.221042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.583344"
                                 y3="-1.622353"
                                 z3="-0.12394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.88393"
                                 y3="-0.439888"
                                 z3="-0.359512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.527038"
                                 y3="1.690993"
                                 z3="1.005284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.027034"
                                 y3="2.039102"
                                 z3="-1.370094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.007242"
                                 y3="-2.882868"
                                 z3="0.386219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.567418"
                                 y3="-0.696211"
                                 z3="-0.565342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.053118"
                                 y3="2.997104"
                                 z3="1.094014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.540481"
                                 y3="3.343922"
                                 z3="-1.288247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.05721"
                                 y3="3.827695"
                                 z3="-0.057018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.677374"
                                 y3="-0.341202"
                                 z3="-0.603914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.374489"
                                 y3="-3.207702"
                                 z3="0.468739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.940784"
                                 y3="-1.01145"
                                 z3="-0.484137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.325456"
                                 y3="-2.261289"
                                 z3="0.035894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.018864"
                                 y3="-0.935366"
                                 z3="0.757085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.076721"
                                 y3="5.701959"
                                 z3="1.154967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.511604"
                                 y3="1.043245"
                                 z3="1.887689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.370041"
                                 y3="1.659656"
                                 z3="-2.316922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.247213"
                                 y3="-3.601253"
                                 z3="0.707272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.277659"
                                 y3="0.269093"
                                 z3="-0.987891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.444543"
                                 y3="3.351781"
                                 z3="2.051293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.553183"
                                 y3="4.005719"
                                 z3="-2.158819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.479821"
                                 y3="0.307876"
                                 z3="-0.989779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.4285"
                                 y3="-1.124387"
                                 z3="-1.335242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.694648"
                                 y3="-4.176023"
                                 z3="0.863319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.694769"
                                 y3="-0.297708"
                                 z3="-0.827552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.214757"
                                 y3="-0.17135"
                                 z3="1.522531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.26443"
                                 y3="-1.6641"
                                 z3="1.081885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.29929"
                                 y3="5.739204"
                                 z3="1.941891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.949658"
                                 y3="5.1250"
                                 z3="1.515885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.389158"
                                 y3="6.722732"
                                 z3="0.892747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H15Cl2N3OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.17239999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15Cl2N3OS/c1-23-15-8-6-14(7-9-15)22-16(12-2-4-13(19)5-3-12)20-21-17(22)24-11-10-18/h2-9H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,14,15,20,21,12,13,16,17,23,19,10,22,9,18,8,11,2,1,6,7,5,4,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:39ClClSONN2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5;s8;s3s5s7;s9;s9;s10;s10;s12;s13;s4s16s17;s3;s14;s15;s1s20s21;s2s19;s4;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1973795 0.1011111 0.0699577</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= 17391 NPrTT= 86451 LenC2= 13864 LenP2D= 42007.</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= 294 RedAO= T EigKep= 6.15D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 264 264 265 265 265 MxSgAt= 39 MxSgA2= 39.</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">-2212.69636799966</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.70499195739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008623957727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.87095888869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165966931300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.26999190792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.600966980776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.95172960611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.681737698197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00322140117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051491795053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00704457963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003823178466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00723045969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185880054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00726642041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035960728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00727015567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003735258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00746202774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191872064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00746580582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003778087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00746409563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001710193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00746613827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002042644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00746615273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00746615445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00746615469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2213.00746615477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</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">-2213.00746615</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.205050983792e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.777631047985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.077899221194e+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">IVT=      281944 IEndB=      281944 NGot=   402653184 MDV=   402474611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474611 LenY=   402387734</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652496 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 7.27D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.67D+02 3.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.39D+00 1.79D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.26D-03 4.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 3.05D-07 4.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.75D-11 3.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 5.73D-15 9.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 590 with 120 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 264.93 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">365.799 -8.736 280.678 -13.298 -13.349 148.302</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">605.438 -46.789 534.656 -33.023 -51.398 283.397</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">PT5687S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T12:42:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-100.70888 -100.68481 -88.12250 -18.81738 -14.08929 -14.02632 -14.02489 -9.99835 -9.99440 -9.98389 -9.97665 -9.97483 -9.97070 -9.95773 -9.95103 -9.94480 -9.94127 -9.93969 -9.93661 -9.93234 -9.93056 -9.93010 -9.92874 -9.92501 -9.18790 -9.16337 -7.72334 -7.01362 -7.00001 -6.99955 -6.98911 -6.97570 -6.97522 -5.74679 -5.74139 -5.73247 -0.99407 -0.99344 -0.87305 -0.82037 -0.80066 -0.79478 -0.77748 -0.76092 -0.72509 -0.71578 -0.70982 -0.70005 -0.68259 -0.66228 -0.65026 -0.59887 -0.58803 -0.58421 -0.57501 -0.56595 -0.54214 -0.53333 -0.51121 -0.49652 -0.47188 -0.46565 -0.44686 -0.43511 -0.43328 -0.43139 -0.42838 -0.41775 -0.41107 -0.40901 -0.39873 -0.39692 -0.39299 -0.38699 -0.38524 -0.37037 -0.36639 -0.36050 -0.34741 -0.34500 -0.34053 -0.32969 -0.31707 -0.31120 -0.30433 -0.30419 -0.27876 -0.27451 -0.27261 -0.26705 -0.25929 -0.25290 -0.24907 -0.24802 -0.23640 -0.22791 -0.21174 -0.20145</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.08102 -0.07171 -0.06199 -0.05598 -0.04519 -0.02506 -0.01943 -0.00590 -0.00021 0.01079 0.02229 0.06384 0.06651 0.07211 0.08855 0.09116 0.09357 0.10732 0.11360 0.11639 0.12357 0.12586 0.13044 0.13599 0.14349 0.14449 0.14745 0.14998 0.15093 0.16719 0.16869 0.17599 0.18180 0.18408 0.19488 0.19946 0.21238 0.21740 0.22415 0.22811 0.23190 0.24409 0.24589 0.25394 0.26330 0.26406 0.26897 0.27523 0.27740 0.28422 0.28546 0.29345 0.29872 0.30011 0.30796 0.31582 0.32095 0.32390 0.33178 0.33334 0.33870 0.34480 0.34523 0.35302 0.35634 0.36699 0.37036 0.37711 0.38039 0.38695 0.38869 0.39232 0.40552 0.40638 0.41169 0.41380 0.42505 0.42829 0.43860 0.45233 0.45925 0.46126 0.46544 0.47966 0.48384 0.49062 0.49814 0.50892 0.51913 0.54272 0.55094 0.56510 0.57633 0.58121 0.59069 0.59550 0.60369 0.61075 0.61368 0.62444 0.62921 0.63100 0.65092 0.65155 0.66050 0.68146 0.68695 0.69471 0.70038 0.71587 0.72177 0.73457 0.73710 0.75505 0.75753 0.77523 0.78238 0.79183 0.81347 0.83581 0.84473 0.85074 0.86804 0.87494 0.89219 0.91358 0.93514 0.94094 0.95026 0.96043 0.96479 0.97354 0.98664 1.00938 1.01828 1.02435 1.03094 1.04391 1.06206 1.06925 1.08600 1.08716 1.09610 1.10177 1.13909 1.16040 1.18934 1.20093 1.20626 1.26267 1.26676 1.29037 1.32971 1.36174 1.39677 1.45923 1.46878 1.50017 1.55077 1.77558 5.11308 5.13379 5.23194 5.86922 5.90093 5.90405 5.90662 5.90713 5.92655 7.45681 8.66288 8.80241 22.26116 22.31219 22.44572 22.46990 22.48581 22.49270 22.50290 22.54953 22.55457 22.58116 22.59050 22.59613 22.67278 22.68047 22.69536 22.74825 22.76559 31.46268 31.52672 31.55971 41.53828 191.72142 217.53377 217.70410</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl Cl S O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.053648 -0.067335 0.254298 -0.258784 -0.316323 -0.144484 -0.106814 0.107504 0.337444 0.315647 -0.152934 -0.338293 -0.330444 -0.353040 -0.320372 -0.330195 -0.331462 0.327276 -0.576477 -0.221136 -0.232567 -0.105720 -0.535315 -0.537851 0.259024 0.266230 0.282385 0.258544 0.250553 0.261170 0.271530 0.309218 0.259131 0.257210 0.267811 0.323657 0.226556 0.225448 0.252559</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="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 Cl S O N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.053648 -0.067335 0.254298 -0.258784 -0.316323 -0.144484 -0.106814 0.107504 0.337444 0.315647 -0.152934 -0.079270 -0.064214 -0.070656 -0.061828 -0.079642 -0.070292 0.327276 0.004271 0.037995 0.024643 -0.105720 0.056153 0.166711</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10982340e+00 2.76852588e+00 6.52985124e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.65798637e+02 -8.73596849e+00 2.80677995e+02 -1.32982577e+01 -1.33485090e+01 1.48301999e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.3634 -3.0926 -0.0015 -0.0011 -0.0010 3.4031 13.7586 21.4447 29.8353</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">12.7371 21.3530 29.8305 36.3279 41.5913 50.2817 74.9209 85.2592 94.0746 99.6062 117.6724 154.4498 179.1209 183.5185 200.4417 218.1280 236.2178 238.4001 253.3794 276.4311 290.0569 340.9097 352.3011 393.7921 407.8185 413.8960 419.2430 438.0178 480.1502 495.5663 511.5752 517.2589 596.2179 605.5320 625.8018 629.3669 635.3210 653.3047 673.8108 696.5724 716.9877 723.7954 736.2119 763.3135 776.3754 814.9119 826.0708 837.8098 842.3053 932.2410 945.8243 957.3794 965.7813 971.4747 977.3095 979.7911 985.1289 990.9952 998.5606 1011.9187 1065.8868 1071.7615 1090.9075 1109.8540 1113.7942 1114.2136 1124.2680 1156.6854 1175.6067 1190.3856 1229.6188 1234.1807 1239.5313 1253.5163 1270.7520 1293.0499 1296.2041 1299.0005 1330.9738 1347.4659 1371.9311 1382.7471 1406.1828 1422.9455 1431.0916 1432.8067 1438.9242 1452.0581 1469.8853 1471.9377 1502.3754 1507.4409 1576.5182 1581.5482 1604.3417 1621.9033 2967.0214 3054.5152 3058.1960 3073.6477 3133.5331 3136.0830 3151.7164 3153.9339 3159.6373 3160.0683 3169.0270 3174.3520 3177.1247 3178.4940 3180.9410</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">13.0222 4.5019 8.6188 6.7702 7.2520 4.1165 4.2403 4.1416 4.1660 4.5161 6.4964 4.9152 4.1737 4.9524 5.8746 3.4114 1.7446 3.8436 5.8193 6.8259 6.5550 7.7278 7.0929 6.6746 3.3212 5.1571 2.9720 8.0753 4.7657 5.0196 3.0950 4.7666 4.8118 6.0144 7.0254 7.4584 8.6371 10.8717 5.3211 6.7867 5.6455 4.1075 4.6766 1.1585 5.8858 1.2869 1.3485 1.6098 1.4451 8.5238 1.4057 1.3631 1.3530 7.5966 1.4148 1.3922 8.6523 7.7201 4.1652 2.7369 4.5961 3.7196 2.8052 1.3227 1.2687 1.4297 1.0650 1.3158 1.1868 1.1311 3.0572 1.4155 3.9537 5.2866 1.1672 1.2529 1.2773 1.2960 7.0537 5.1876 6.1642 8.1799 3.5895 3.9394 2.8906 1.1240 1.1891 1.0929 1.0542 1.0713 2.7236 4.3345 7.7023 7.5272 6.1820 6.4754 1.0328 1.0584 1.1044 1.0558 1.0998 1.1080 1.0894 1.0894 1.0889 1.0885 1.1129 1.0955 1.0966 1.0971 1.0977</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0012 0.0012 0.0045 0.0053 0.0074 0.0061 0.0140 0.0177 0.0217 0.0264 0.0530 0.0691 0.0789 0.0983 0.1391 0.0956 0.0574 0.1287 0.2201 0.3073 0.3249 0.5292 0.5187 0.6098 0.3254 0.5205 0.3078 0.9128 0.6473 0.7263 0.4772 0.7514 1.0078 1.2993 1.6210 1.7406 2.0540 2.7339 1.4234 1.9402 1.7099 1.2678 1.4934 0.3977 2.0903 0.5035 0.5422 0.6658 0.6041 4.3646 0.7409 0.7361 0.7436 4.2241 0.7962 0.7874 4.9473 4.4670 2.4470 1.6512 3.0765 2.5174 1.9669 0.9599 0.9273 1.0458 0.7931 1.0372 0.9664 0.9443 2.7234 1.2704 3.5791 4.8943 1.1105 1.2342 1.2644 1.2885 7.3622 5.5495 6.8359 9.2148 4.1818 4.6996 3.4880 1.3595 1.4506 1.3577 1.3419 1.3675 3.6220 5.8032 11.2789 11.0930 9.3750 10.0361 5.3570 5.8179 6.0855 5.8770 6.3626 6.4207 6.3755 6.3846 6.4049 6.4041 6.5848 6.5040 6.5220 6.5304 6.5440</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1064 0.9653 0.2267 0.1048 0.4451 0.2915 0.7952 0.9298 2.3217 4.9654 0.5867 6.2830 3.9231 1.7975 8.2610 3.5914 2.2126 1.3222 1.0811 1.1949 0.2112 6.1377 0.8639 3.5242 0.4713 1.0586 0.1629 18.8460 4.5054 6.4360 9.7147 33.9111 22.8381 15.2711 3.6754 13.3303 95.3483 1.0163 4.2769 4.8975 7.9256 7.6456 20.2712 14.2888 1.0809 8.3231 14.4431 52.3752 45.4463 15.4987 1.4508 0.2104 0.1755 30.7724 0.4476 1.8614 25.5707 22.0541 29.4234 2.9824 8.7479 43.6896 12.2237 18.5064 0.8462 2.4251 6.4069 3.5512 57.0841 3.0154 93.4465 48.3278 111.5180 40.7328 1.2051 16.4912 1.3570 0.2878 157.0266 4.2737 9.5505 16.6250 34.2419 5.6673 49.0639 33.9902 18.5503 10.1340 25.2608 54.5746 176.4646 79.1030 5.3821 9.4556 9.5207 43.1248 58.4795 5.8638 39.4628 11.0908 21.8445 0.3991 4.4197 6.4027 0.6652 2.1332 2.6107 5.6818 3.8462 1.3709 1.4683</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">17 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.01 0.02 0.14 -0.10 0.10 0.35 -0.01 -0.03 -0.27 0.07 -0.01 0.14 0.00 -0.02 -0.16 0.00 -0.03 -0.18 -0.01 -0.03 -0.24 0.00 -0.02 -0.14 0.01 -0.02 -0.09 0.00 -0.02 -0.07 -0.01 -0.03 -0.23 0.03 -0.08 -0.06 0.00 0.03 -0.05 0.02 -0.01 -0.04 -0.01 -0.01 -0.04 0.05 -0.08 0.02 0.02 0.04 0.03 0.05 -0.02 0.06 0.01 -0.03 -0.02 0.02 0.00 0.02 -0.01 0.00 0.02 0.01 0.01 0.06 -0.11 0.12 0.08 0.10 -0.06 0.18 0.04 -0.12 -0.09 -0.02 0.08 -0.07 0.03 -0.01 -0.07 -0.02 -0.02 -0.06 0.07 -0.12 0.04 0.02 0.08 0.06 0.04 -0.07 -0.02 0.08 -0.11 0.04 0.03 0.01 0.05 -0.02 0.00 0.05 -0.19 0.21 0.01 -0.14 0.16 0.09 0.11 -0.12 0.17 0.09 -0.07 0.16 0.12 -0.04 0.24 0.01 0.12 0.03 0.03 -0.03 -0.01 0.04 -0.02 -0.03 -0.11 -0.06 0.03 0.03 0.00 -0.02 0.02 0.00 0.00 0.03 -0.01 -0.01 0.03 0.00 0.00 0.02 -0.01 0.00 0.03 0.02 0.00 0.03 -0.01 -0.02 -0.10 -0.07 -0.03 0.10 0.04 0.03 0.00 0.07 0.10 0.05 -0.01 -0.10 -0.14 -0.09 -0.02 0.06 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         </module>
      </module>
   </module>
</module>
