<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241515</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.23673"
                        y3="-0.99727"
                        z3="-1.52538"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.31268"
                        y3="0.72087"
                        z3="1.75601"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.08573"
                        y3="-0.84025"
                        z3="0.47485"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.18211"
                        y3="-0.13289"
                        z3="0.89235"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.38757"
                        y3="0.06684"
                        z3="-0.73378"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.9681"
                        y3="-0.2860"
                        z3="0.49493"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.31397"
                        y3="-0.68419"
                        z3="-0.76655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76751"
                        y3="1.22699"
                        z3="-1.41598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.95502"
                        y3="0.56142"
                        z3="1.03175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55538"
                        y3="-1.51502"
                        z3="1.22861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.50449"
                        y3="0.29053"
                        z3="0.21834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.37664"
                        y3="-1.48185"
                        z3="-1.21964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.83905"
                        y3="-0.32347"
                        z3="0.31514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.75018"
                        y3="2.0553"
                        z3="-0.8710"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.34145"
                        y3="1.71784"
                        z3="0.35324"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.77421"
                        y3="0.47473"
                        z3="0.76429"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.64599"
                        y3="-1.30122"
                        z3="-0.67779"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.30252"
                        y3="1.48629"
                        z3="-2.36973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.42244"
                        y3="0.31084"
                        z3="1.98288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.32469"
                        y3="0.91362"
                        z3="0.56046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.21914"
                        y3="-2.23906"
                        z3="-1.99079"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.65801"
                        y3="-2.41688"
                        z3="0.60281"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.50015"
                        y3="-1.46634"
                        z3="1.54063"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.14845"
                        y3="-1.69063"
                        z3="2.1362"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.05593"
                        y3="2.95907"
                        z3="-1.39472"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10963"
                        y3="2.36448"
                        z3="0.77931"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.95106"
                        y3="1.23242"
                        z3="1.53598"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.49461"
                        y3="-1.9086"
                        z3="-1.01242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C13H11NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.2095999999999</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/C13H11NO2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,14,9,8,16,17,11,12,6,13,7,5,4,2,3,1/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s5;s1;s5;s6;s6;s7;s7;s4;s8;s9s14;s11s13;s12s13;s8;s9;s11;s12;s10;s10;s10;s14;s15;s16;s17;/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-22537.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=000241515.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241515</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 7 4 4 13 6 8 9 10 11 12 14 18 15 19 22 23 24 16 20 17 21 16 17 15 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.756 1.7546 1.2214 1.2211 1.4742 1.404 1.3985 1.4072 1.4897 1.3987 1.4039 1.396 1.0923 1.3954 1.089 1.1025 1.1015 1.0983 1.3943 1.0922 1.3919 1.0922 1.4045 1.4068 1.4008 1.0884 1.0908 1.0958 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">5 2 2 3 1 1 6 5 5 9 1 1 11 5 5 14 6 6 15 6 6 6 22 22 23 7 7 16 7 7 17 4 4 16 8 8 15 9 9 14 11 11 13 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">7 3 13 13 6 8 8 9 10 10 11 12 12 14 18 18 15 19 19 22 23 24 23 24 24 16 20 20 17 21 21 16 17 17 15 25 25 14 26 26 13 27 27 13 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">106.0301 124.5795 117.6846 117.7359 120.8785 117.444 121.5376 118.196 121.5879 120.2146 123.3166 115.3433 121.3395 119.5415 120.4794 119.979 120.5173 119.7116 119.7709 111.6866 111.6214 112.9112 106.6256 106.7383 106.8759 119.4591 120.9793 119.5602 119.4018 120.8406 119.7575 119.4735 119.4202 121.1062 119.6939 120.1727 120.1333 120.5131 119.7628 119.7241 119.3473 120.9322 119.7204 119.3457 121.0221 119.6322</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 7 5 5 2 2 3 3 1 1 8 8 1 1 6 6 5 5 10 10 5 5 5 9 9 9 1 1 12 12 1 1 11 11 5 5 18 18 6 6 19 19 7 7 20 20 7 7 21 21 4 4 17 17 4 4 16 16 8 8 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">5 5 7 7 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">6 8 11 12 16 17 16 17 9 10 9 10 14 18 14 18 15 19 15 19 22 23 24 22 23 24 16 20 16 20 17 21 17 21 15 25 15 25 14 26 14 26 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 9 26 9 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-82.3412 101.8941 -2.887 177.4048 0.3645 -179.7076 -179.7119 0.216 -175.4639 4.9766 0.1257 -179.4337 175.4691 -4.4268 -0.2659 179.8382 0.1019 179.9337 179.6676 -0.5006 -55.6826 63.5818 -175.9848 124.7667 -115.9689 4.4645 -179.7767 -0.2146 -0.0855 179.4766 179.7804 -0.1427 0.0659 -179.8572 0.1765 -179.8088 -179.9271 0.0876 -0.1888 179.8333 179.9794 0.0016 -0.0434 179.9014 -179.6117 0.333 0.0818 -179.9529 -179.9942 -0.0289 -179.8803 0.1742 0.193 -179.7524 179.8608 -0.1049 -0.2125 179.8218 0.0475 -179.9747 -179.9672 0.0106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 42005 LenC2= 7283 LenP2D= 23810.</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= 200 RedAO= T EigKep= 6.18D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 13 out of a maximum of 147</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="78">0.00078 0.00703 0.00727 0.01363 0.01627 0.01637 0.01892 0.01960 0.02034 0.02061 0.02072 0.02084 0.02095 0.02104 0.02110 0.02115 0.02120 0.02131 0.02133 0.02138 0.02199 0.02527 0.07203 0.07321 0.09941 0.15155 0.15823 0.15982 0.15999 0.16000 0.16001 0.16002 0.16007 0.16029 0.16060 0.16245 0.18703 0.20947 0.22016 0.22058 0.22635 0.23513 0.24851 0.24971 0.25000 0.25023 0.25281 0.25406 0.26073 0.28986 0.31482 0.33116 0.33418 0.33594 0.33917 0.34006 0.34157 0.34325 0.34562 0.34568 0.34766 0.34789 0.34936 0.35032 0.41512 0.41855 0.41895 0.42646 0.44662 0.45023 0.45194 0.45801 0.45916 0.46083 0.46851 0.49965 0.73993 0.94808</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.39257484D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068167 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">3.49726 3.46041 2.44575 2.44573 2.78726 2.69181 2.67092 2.68344 2.86409 2.67915 2.68672 2.67039 2.06837 2.67053 2.07164 2.08778 2.09057 2.08382 2.65768 2.06784 2.65452 2.06943 2.67041 2.67321 2.66986 2.06898 2.07029 2.06588 2.06553 1.79878 2.16132 2.06120 2.06066 2.10760 2.04968 2.12379 2.04457 2.13489 2.10372 2.15230 2.03493 2.09581 2.09422 2.08358 2.10538 2.12358 2.07056 2.08902 1.94256 1.94424 1.93647 1.85929 1.89461 1.88373 2.09504 2.09611 2.09199 2.09778 2.09532 2.09009 2.08129 2.08051 2.12139 2.08354 2.09423 2.10542 2.09661 2.09031 2.09625 2.07996 2.11972 2.08349 2.07638 2.12180 2.08500 -1.38636 1.82397 -0.14232 3.01763 0.00705 -3.13548 -3.13467 0.00599 -3.08166 0.06463 -0.01175 3.13453 3.07902 -0.06529 0.00684 -3.13747 0.00893 -3.14012 -3.13727 -0.00313 -0.94031 1.13198 -3.05209 2.20613 -2.00476 0.09435 -3.12658 0.00475 -0.00395 3.12738 3.12379 -0.02085 -0.00008 3.13847 0.00134 -3.14150 -3.13751 0.00284 -0.00120 3.13602 -3.13526 0.00196 0.00358 3.13986 -3.12778 0.00851 0.00436 -3.14137 -3.13421 0.00325 3.14142 0.00503 0.00079 -3.13560 3.13779 0.00024 -0.00477 3.14087 -0.00411 -3.14131 3.13874 0.00153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="137">0.00001 0.00017 -0.00007 -0.00008 0.00011 -0.00003 -0.00001 0.00001 0.00001 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00007 0.00010 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00007 0.00000 0.00001 0.00004 -0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00004 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00025 -0.00037 0.00025 0.00016 -0.00006 -0.00003 -0.00002 0.00001 -0.00005 0.00001 0.00007 0.00013 0.00009 0.00014 -0.00003 0.00003 -0.00008 -0.00005 -0.00014 -0.00011 0.00119 0.00118 0.00112 0.00126 0.00125 0.00119 -0.00004 -0.00005 0.00006 0.00005 0.00007 0.00008 -0.00002 -0.00001 0.00000 0.00003 -0.00006 -0.00003 0.00005 0.00004 0.00003 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00000 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">0.00003 0.00001 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00039 0.00048 0.00003 -0.00004 0.00004 -0.00004 -0.00007 0.00007 -0.00006 0.00008 0.00007 0.00001 0.00006 0.00000 0.00005 0.00001 -0.00009 -0.00013 0.00052 0.00053 0.00049 0.00067 0.00067 0.00063 -0.00003 -0.00001 -0.00012 -0.00011 -0.00001 0.00000 0.00007 0.00009 -0.00005 -0.00007 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00005 0.00004 0.00004 0.00003 0.00004 -0.00005 0.00003 -0.00007 -0.00001 0.00000 0.00007 0.00008 -0.00004 0.00005 -0.00012 -0.00003 0.00003 0.00002 0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">0.00004 0.00018 -0.00006 -0.00006 0.00006 -0.00002 -0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00006 0.00008 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00007 -0.00009 -0.00001 0.00001 0.00005 -0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00028 -0.00041 0.00064 0.00064 -0.00003 -0.00008 0.00001 -0.00003 -0.00013 0.00008 0.00000 0.00021 0.00016 0.00015 0.00003 0.00003 -0.00003 -0.00004 -0.00023 -0.00024 0.00172 0.00171 0.00161 0.00193 0.00192 0.00182 -0.00007 -0.00006 -0.00006 -0.00006 0.00005 0.00008 0.00005 0.00008 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 0.00004 0.00004 -0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00003 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">3.49731 3.46059 2.44569 2.44567 2.78732 2.69178 2.67091 2.68346 2.86408 2.67911 2.68669 2.67039 2.06836 2.67052 2.07164 2.08775 2.09059 2.08381 2.65771 2.06783 2.65453 2.06943 2.67040 2.67321 2.66986 2.06897 2.07029 2.06588 2.06553 1.79873 2.16131 2.06121 2.06067 2.10756 2.04969 2.12382 2.04456 2.13493 2.10369 2.15228 2.03487 2.09589 2.09420 2.08359 2.10539 2.12357 2.07058 2.08901 1.94263 1.94414 1.93646 1.85929 1.89466 1.88371 2.09499 2.09615 2.09200 2.09774 2.09535 2.09010 2.08128 2.08050 2.12140 2.08354 2.09424 2.10541 2.09663 2.09030 2.09625 2.07996 2.11973 2.08348 2.07637 2.12182 2.08499 -1.38664 1.82356 -0.14168 3.01826 0.00702 -3.13555 -3.13465 0.00596 -3.08178 0.06470 -0.01175 3.13474 3.07918 -0.06513 0.00687 -3.13744 0.00889 -3.14015 -3.13750 -0.00336 -0.93859 1.13369 -3.05048 2.20806 -2.00284 0.09617 -3.12664 0.00469 -0.00402 3.12732 3.12384 -0.02076 -0.00003 3.13855 0.00129 -3.14154 -3.13755 0.00281 -0.00118 3.13604 -3.13524 0.00198 0.00359 3.13988 -3.12777 0.00853 0.00436 -3.14140 -3.13423 0.00320 3.14142 0.00502 0.00084 -3.13557 3.13778 0.00026 -0.00482 3.14085 -0.00409 -3.14128 3.13875 0.00155</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">0.000027 0.000005 0.003593 0.000682</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">-2.456265e-08</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 7 4 4 13 6 8 9 10 11 12 14 18 15 19 22 23 24 16 20 17 21 16 17 15 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8507 1.8312 1.2942 1.2942 1.475 1.4244 1.4134 1.42 1.5156 1.4177 1.4217 1.4131 1.0945 1.4132 1.0963 1.1048 1.1063 1.1027 1.4064 1.0943 1.4047 1.0951 1.4131 1.4146 1.4128 1.0949 1.0956 1.0932 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">5 2 2 3 1 1 6 5 5 9 1 1 11 5 5 14 6 6 15 6 6 6 22 22 23 7 7 16 7 7 17 4 4 16 8 8 15 9 9 14 11 11 13 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">7 3 13 13 6 8 8 9 10 10 11 12 12 14 18 18 15 19 19 22 23 24 23 24 24 16 20 20 17 21 21 16 17 17 15 25 25 14 26 26 13 27 27 13 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">103.0627 123.8344 118.0983 118.0673 120.7568 117.4378 121.6841 117.1452 122.3202 120.5341 123.3178 116.5927 120.0811 119.9902 119.3801 120.6296 121.6724 118.6342 119.692 111.3007 111.3965 110.9514 106.5292 108.5529 107.9301 120.0368 120.0982 119.8623 120.1938 120.053 119.7531 119.2491 119.2045 121.5465 119.3779 119.9906 120.6314 120.127 119.7659 120.1066 119.1731 121.451 119.3752 118.9678 121.57 119.4617</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">7 7 5 5 2 2 3 3 1 1 8 8 1 1 6 6 5 5 10 10 5 5 5 9 9 9 1 1 12 12 1 1 11 11 5 5 18 18 6 6 19 19 7 7 20 20 7 7 21 21 4 4 17 17 4 4 16 16 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">5 5 7 7 13 13 13 13 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">6 8 11 12 16 17 16 17 9 10 9 10 14 18 14 18 15 19 15 19 22 23 24 22 23 24 16 20 16 20 17 21 17 21 15 25 15 25 14 26 14 26 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 9 26 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-79.4323 104.5056 -8.1545 172.8972 0.4042 -179.6497 -179.6032 0.3429 -176.566 3.7029 -0.6733 179.5956 176.4148 -3.7406 0.3916 -179.7638 0.5114 -179.9154 -179.7524 -0.1792 -53.8759 64.8579 -174.8718 126.4019 -114.8643 5.406 -179.1397 0.2723 -0.2265 179.1855 178.9798 -1.1944 -0.0046 179.8213 0.0767 -179.9945 -179.7659 0.1629 -0.0685 179.6809 -179.6373 0.112 0.2049 179.9008 -179.2085 0.4874 0.2496 -179.9875 -179.5767 0.1862 179.9903 0.288 0.0454 -179.6568 179.7819 0.0139 -0.2733 179.9588 -0.2352 -179.9838 179.8364</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="-1.23673"
                                 y3="-0.997265"
                                 z3="-1.525377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.312675"
                                 y3="0.720874"
                                 z3="1.756012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.085729"
                                 y3="-0.84025"
                                 z3="0.474854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.182111"
                                 y3="-0.132885"
                                 z3="0.892351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.387571"
                                 y3="0.066838"
                                 z3="-0.733783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.968097"
                                 y3="-0.286002"
                                 z3="0.494928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.313966"
                                 y3="-0.684192"
                                 z3="-0.766547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.767513"
                                 y3="1.226991"
                                 z3="-1.415976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.955015"
                                 y3="0.561422"
                                 z3="1.031754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.555384"
                                 y3="-1.515021"
                                 z3="1.228614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.504489"
                                 y3="0.290533"
                                 z3="0.218344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.376635"
                                 y3="-1.481847"
                                 z3="-1.21964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.83905"
                                 y3="-0.323468"
                                 z3="0.315142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.750182"
                                 y3="2.055301"
                                 z3="-0.871002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.341454"
                                 y3="1.717837"
                                 z3="0.353235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.774205"
                                 y3="0.474732"
                                 z3="0.764285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.645994"
                                 y3="-1.301217"
                                 z3="-0.677794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.302524"
                                 y3="1.486293"
                                 z3="-2.369725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.422441"
                                 y3="0.310839"
                                 z3="1.982875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.32469"
                                 y3="0.913617"
                                 z3="0.560464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.219137"
                                 y3="-2.239055"
                                 z3="-1.990793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.658006"
                                 y3="-2.416876"
                                 z3="0.602811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.500149"
                                 y3="-1.46634"
                                 z3="1.540628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.148447"
                                 y3="-1.690631"
                                 z3="2.136199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.055928"
                                 y3="2.959066"
                                 z3="-1.394722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.109628"
                                 y3="2.364484"
                                 z3="0.77931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.951056"
                                 y3="1.232422"
                                 z3="1.535979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.494612"
                                 y3="-1.908599"
                                 z3="-1.012424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H11NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.2095999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11NO2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,14,9,8,16,17,11,12,6,13,7,5,4,2,3,1/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s5;s1;s5;s6;s6;s7;s7;s4;s8;s9s14;s11s13;s12s13;s8;s9;s11;s12;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 z3="0.907862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.942304"
                                 y3="1.29902"
                                 z3="1.450665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.541307"
                                 y3="-1.978958"
                                 z3="-0.891918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H11NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.2095999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11NO2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,14,9,8,16,17,11,12,6,13,7,5,4,2,3,1/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s5;s1;s5;s6;s6;s7;s7;s4;s8;s9s14;s11s13;s12s13;s8;s9;s11;s12;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.831957 0.000000 6.796302 2.283713 0.000000 6.108632 1.294234 1.294224 0.000000 1.850672 7.263566 7.766405 6.839614 0.000000 2.854869 7.475685 8.137432 7.162216 1.424442 0.000000 1.831170 5.020283 5.021039 4.279835 2.882719 3.582937 0.000000 2.798789 7.871684 8.522585 7.546873 1.413389 2.478226 3.791873 0.000000 4.153403 8.259888 9.199650 8.128950 2.427181 1.420016 4.840723 2.815377 0.000000 3.197544 7.276688 7.745348 6.879643 2.575775 1.515609 3.629316 3.877000 2.549580 0.000000 2.866219 4.182328 4.807302 3.778004 3.097606 3.558007 1.417746 3.826193 4.547550 3.752789 0.000000 2.775863 4.804967 4.179733 3.775499 4.212299 4.872596 1.421750 5.117814 6.189234 4.643933 2.460081 0.000000 4.633973 2.376697 2.376305 1.474953 5.421169 5.823603 2.804884 6.176323 6.874345 5.606351 2.431529 2.428806 0.000000 4.128453 8.626086 9.545431 8.475003 2.447698 2.867937 5.007748 1.413109 2.448963 4.383427 4.773335 6.390242 7.182114 0.000000 4.660729 8.800909 9.850261 8.735395 2.812691 2.474038 5.436820 2.439627 1.413184 3.858442 5.074941 6.843936 7.487916 1.412828 0.000000 4.163058 2.776492 3.652049 2.491824 4.492425 4.820319 2.446230 5.155150 5.711790 4.821415 1.406386 2.834372 1.413119 6.006952 6.248717 0.000000 4.101367 3.653326 2.775679 2.492524 5.325180 5.862375 2.450189 6.176814 7.093647 5.548017 2.838855 1.404712 1.414601 7.360636 7.758726 2.467735 0.000000 2.887657 7.975165 8.483576 7.580097 2.171080 3.460229 3.871964 1.094534 3.909772 4.745771 4.055962 5.055953 6.219666 2.184243 3.437708 5.325018 6.121742 0.000000 5.023118 8.662982 9.679889 8.603179 3.421561 2.170310 5.593937 3.911629 1.096265 2.736981 5.231441 6.882725 7.427594 3.439699 2.175699 6.271474 7.708515 5.006033 0.000000 3.029061 4.840038 5.776993 4.659010 2.578879 2.935491 2.182515 3.135725 3.685877 3.465011 1.094254 3.452049 3.425556 3.865981 4.096115 2.169757 3.933042 3.546053 4.401343 0.000000 2.873964 5.775739 4.838301 4.657570 4.588878 5.308362 2.186333 5.504812 6.688039 5.015442 3.451928 1.095097 3.423891 6.849611 7.353968 3.929452 2.167776 5.362355 7.395549 4.356762 0.000000 2.995016 7.804574 7.968944 7.242314 2.867418 2.175821 3.737636 4.214013 3.318256 1.104804 4.241744 4.547682 5.921250 4.898099 4.534073 5.346106 5.595195 4.953012 3.563088 4.148998 4.676144 0.000000 3.210513 6.246870 6.714455 5.850845 2.939898 2.178143 3.057071 4.267300 3.254133 1.106281 3.041307 3.959073 4.639877 4.902153 4.488998 3.920091 4.673676 5.031922 3.456526 2.959663 4.476900 1.771978 0.000000 4.290590 7.863378 8.464103 7.575796 3.480765 2.169852 4.668653 4.646832 2.640565 1.102709 4.634476 5.648520 6.403294 4.878113 4.051596 5.577428 6.450147 5.608879 2.364206 4.255064 6.036398 1.792156 1.786319 0.000000 4.975114 9.264619 10.244544 9.165231 3.439702 3.962782 5.837070 2.177681 3.444812 5.478274 5.566490 7.188392 7.915844 1.094854 2.184276 6.732744 8.127751 2.518040 4.348353 4.658770 7.640149 5.972505 5.977868 5.952329 0.000000 5.756036 9.557225 10.751232 9.595487 3.908200 3.459477 6.489436 3.435234 2.175906 4.725008 6.027135 7.902283 8.410132 2.179248 1.095550 7.118103 8.767529 4.349126 2.500101 5.000295 8.439026 5.439076 5.371728 4.721730 2.520216 0.000000 5.050787 2.432208 3.975885 2.690889 5.067217 5.255709 3.447093 5.596319 5.923348 5.332311 2.185742 3.927249 2.169701 6.238305 6.382407 1.093217 3.448345 5.831377 6.395789 2.521707 5.022336 6.013670 4.440862 5.947629 6.897881 7.132553 0.000000 4.960658 3.978010 2.432845 2.692886 6.326737 6.866827 3.451516 7.187184 8.132881 6.452423 3.931567 2.185319 2.171817 8.408349 8.824627 3.448555 1.093032 7.073527 8.726974 5.025749 2.520491 6.396470 5.573623 7.332693 9.165222 9.842885 4.334702 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9374286 0.1979070 0.1850352</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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 42005 LenC2= 7256 LenP2D= 23642.</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= 200 RedAO= T EigKep= 6.87D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28.</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">-1103.74477852841</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.78333978799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038561259586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.12133985908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338000071089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.13416131988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012821460803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.14098042026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006819100374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.14809552643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007115106171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15033129821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002235771785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15041404796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082749741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15042463473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010586771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067756869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252933968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067736535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000203340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067786710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067801721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067810811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067811145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067811180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067811181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15067811181</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">-1104.15067811</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.100867512175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.023154645908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.602244639902e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   939524096 MDV=   737368041</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368041 LenY=   737327600</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.45404972e+00 1.07881799e-01 -2.97393158e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004481040 -0.031048031 -0.034931696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008224862 0.068695037 0.068718973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070746462 -0.057652779 -0.034940527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065728970 -0.009115954 -0.027970631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008570879 0.013810991 0.005921721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005502039 -0.000893368 0.008983985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003238718 0.001221031 0.003607250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000343638 0.006321757 -0.008147284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873127 -0.001949927 0.004021989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014152 -0.014154715 0.006685577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105940 0.007658891 0.007203426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007209989 -0.005340959 -0.003245057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006809740 -0.000846357 -0.002969772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004636918 0.009387616 -0.003223128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008610797 0.009488062 0.002776484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005519287 0.007379530 0.008748665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012314546 -0.005403424 -0.001847011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001547613 -0.001238914 -0.001214428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266349 -0.001987534 0.003914194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001619654 0.000442797 -0.000494032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001270539 -0.001036190 -0.001127569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373625 -0.001449177 -0.002001164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003575262 -0.000618393 0.000124633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002968081 0.002527140 0.002399141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001102467 0.003753614 -0.002292705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002545569 0.002066212 0.001245796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738031 -0.001351381 -0.001045480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754077 0.001334422 0.001098649</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070746462</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018347752</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">-1104.17245474370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17246720421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012460509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17246716666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17246725911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17246726768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17246727170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17246727297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17246727298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17246727299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1104.17246727</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.099674386466e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.979261304211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.581101473188e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   939524096 MDV=   737368041</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368041 LenY=   737327600</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-88.118166 -18.793474 -18.793425 -14.204860 -9.973851 -9.972313 -9.957507 -9.944901 -9.941959 -9.941819 -9.939628 -9.937483 -9.932013 -9.929400 -9.927798 -9.926738 -9.906711 -7.719505 -5.742727 -5.737320 -5.729076 -1.101767 -0.946240 -0.824860 -0.808012 -0.763617 -0.725676 -0.717197 -0.711536 -0.676922 -0.640054 -0.618734 -0.584923 -0.562855 -0.548310 -0.535078 -0.495747 -0.474612 -0.462601 -0.454935 -0.442434 -0.436816 -0.424831 -0.422929 -0.414056 -0.408443 -0.388822 -0.387213 -0.376764 -0.362990 -0.356791 -0.343477 -0.336930 -0.329479 -0.326444 -0.305837 -0.285525 -0.265200 -0.256916 -0.251857 -0.249504 -0.240936 -0.232319 -0.216065 -0.133104 -0.071277 -0.069378 -0.057532 -0.047369 -0.005926 0.014137 0.062776 0.073116 0.076231 0.090310 0.099635 0.103395 0.115558 0.121796 0.127528 0.128967 0.138264 0.145425 0.148640 0.151626 0.158348 0.161194 0.184299 0.200535 0.205853 0.208874 0.212074 0.224572 0.235261 0.243835 0.257936 0.262253 0.274256 0.282186 0.289578 0.302464 0.312456 0.318132 0.321461 0.328737 0.333128 0.336881 0.347042 0.349235 0.353395 0.355841 0.362418 0.370256 0.375668 0.381377 0.387540 0.396310 0.398594 0.403088 0.410580 0.413547 0.435468 0.438356 0.458679 0.459729 0.471234 0.483075 0.498334 0.506666 0.525813 0.536279 0.539811 0.564541 0.570670 0.585413 0.594084 0.600071 0.602460 0.621548 0.641456 0.656144 0.662826 0.681807 0.704480 0.713531 0.725877 0.737423 0.756928 0.772992 0.806237 0.836411 0.850993 0.879356 0.892082 0.898613 0.906604 0.915576 0.951639 0.966073 0.974988 1.003734 1.019807 1.024052 1.077106 1.082005 1.099185 1.119541 1.141199 1.180986 1.187259 1.241065 1.274207 1.292037 1.313989 1.378009 1.446091 1.451050 1.547368 1.742354 5.130903 5.151504 5.247242 7.511363 22.242597 22.287588 22.507605 22.530847 22.542963 22.548607 22.599908 22.616843 22.644254 22.650906 22.677264 22.746024 22.761105 31.348845 41.454419 41.558140 191.779430</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">121.095898 29.116819 29.117133 22.046924 15.954640 15.955871 15.955023 15.955931 15.954278 15.954535 15.954959 15.954614 15.954907 15.955901 15.955969 15.955005 15.955577 18.392454 17.452215 17.460918 17.472063 2.490661 2.815826 1.577885 1.532913 1.844506 1.698771 1.673395 1.645319 1.894656 1.577420 2.055920 1.501029 1.491740 1.648078 1.512522 2.027545 1.386833 1.694629 1.735622 1.563515 1.370338 1.356005 2.072096 1.407600 1.212533 1.044936 1.218063 1.506229 1.084925 1.224614 1.260976 1.423840 1.349841 1.404255 1.712128 1.418891 1.873814 1.737052 2.188954 1.431043 1.201050 2.582091 1.815497 2.444611 1.468540 1.404052 1.422606 1.870997 2.078924 2.334575 2.630781 1.797314 1.756891 1.221495 1.392950 1.802570 1.227982 1.170049 1.214449 1.227055 1.470091 1.240207 1.722372 1.381217 1.812083 1.123340 1.452747 1.383380 1.753702 1.739381 1.157569 1.653893 1.337845 1.360595 1.431481 1.273367 1.506692 1.556054 1.484262 1.451175 1.780463 1.361968 1.856074 1.561863 2.042005 1.470641 1.965747 1.748860 1.584545 1.690845 1.770849 1.727035 1.714596 1.721986 2.173270 2.091861 1.743398 2.150033 2.198775 1.787556 2.106983 1.633395 1.958374 2.066787 1.978819 1.966083 2.198815 2.396730 1.877986 2.083226 2.534382 2.354333 2.540493 2.717741 2.814505 2.506851 2.975700 2.714764 2.064461 2.246097 2.481172 2.644706 2.406465 2.401808 2.354193 2.320448 2.517716 2.578865 2.450396 2.320162 2.580014 2.851754 2.791914 2.891874 2.986390 2.707488 2.914642 3.052608 2.922399 3.094163 3.037307 3.023560 2.897298 2.864810 2.744660 2.687574 2.791674 2.560945 2.613742 2.670418 2.792092 2.659467 2.727303 4.000577 2.899909 3.014933 4.833147 5.363304 13.872929 13.839845 13.881188 29.820876 57.409167 57.407295 57.409466 57.409384 57.407378 57.406597 57.393420 57.400211 57.396342 57.387113 57.397762 57.383137 57.382838 80.066716 105.851943 105.838873 495.370129</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.099674386466D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2611S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-15T20:41:42.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.325928 -0.194927 -0.194812 0.034946 -0.404841 0.493940 -0.238061 -0.231083 -0.415617 -0.835688 -0.112651 -0.221497 0.343246 -0.233326 -0.215126 -0.385461 -0.348735 0.266321 0.247667 0.271367 0.255763 0.251585 0.259229 0.233389 0.241350 0.236155 0.284952 0.285987</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.97231 -9.95751 -9.94490 -9.94196 -9.94182 -9.93963 -9.93748 -9.93201 -9.92940 -9.92780 -9.92674 -9.90671 -7.71950 -5.74273 -5.73732 -5.72908 -1.10177 -0.94624 -0.82486 -0.80801 -0.76362 -0.72568 -0.71720 -0.71154 -0.67692 -0.64005 -0.61873 -0.58492 -0.56286 -0.54831 -0.53508 -0.49575 -0.47461 -0.46260 -0.45494 -0.44243 -0.43682 -0.42483 -0.42293 -0.41406 -0.40844 -0.38882 -0.38721 -0.37676 -0.36299 -0.35679 -0.34348 -0.33693 -0.32948 -0.32644 -0.30584 -0.28552 -0.26520 -0.25692 -0.25186 -0.24950 -0.24094 -0.23232 -0.21606</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.13310 -0.07128 -0.06938 -0.05753 -0.04737 -0.00593 0.01414 0.06278 0.07312 0.07623 0.09031 0.09964 0.10340 0.11556 0.12180 0.12753 0.12897 0.13826 0.14542 0.14864 0.15163 0.15835 0.16119 0.18430 0.20053 0.20585 0.20887 0.21207 0.22457 0.23526 0.24384 0.25794 0.26225 0.27426 0.28219 0.28958 0.30246 0.31246 0.31813 0.32146 0.32874 0.33313 0.33688 0.34704 0.34924 0.35339 0.35584 0.36242 0.37026 0.37567 0.38138 0.38754 0.39631 0.39859 0.40309 0.41058 0.41355 0.43547 0.43836 0.45868 0.45973 0.47123 0.48308 0.49833 0.50667 0.52581 0.53628 0.53981 0.56454 0.57067 0.58541 0.59408 0.60007 0.60246 0.62155 0.64146 0.65614 0.66283 0.68181 0.70448 0.71353 0.72588 0.73742 0.75693 0.77299 0.80624 0.83641 0.85099 0.87936 0.89208 0.89861 0.90660 0.91558 0.95164 0.96607 0.97499 1.00373 1.01981 1.02405 1.07711 1.08200 1.09919 1.11954 1.14120 1.18099 1.18726 1.24106 1.27421 1.29204 1.31399 1.37801 1.44609 1.45105 1.54737 1.74235 5.13090 5.15150 5.24724 7.51136 22.24260 22.28759 22.50761 22.53085 22.54296 22.54861 22.59991 22.61684 22.64425 22.65091 22.67726 22.74602 22.76111 31.34884 41.45442 41.55814 191.77943</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-88.11817 -18.79347 -18.79342 -14.20486 -9.97385 -9.97231 -9.95751 -9.94490 -9.94196 -9.94182 -9.93963 -9.93748 -9.93201 -9.92940 -9.92780 -9.92674 -9.90671 -7.71950 -5.74273 -5.73732 -5.72908 -1.10177 -0.94624 -0.82486 -0.80801 -0.76362 -0.72568 -0.71720 -0.71154 -0.67692 -0.64005 -0.61873 -0.58492 -0.56286 -0.54831 -0.53508 -0.49575 -0.47461 -0.46260 -0.45494 -0.44243 -0.43682 -0.42483 -0.42293 -0.41406 -0.40844 -0.38882 -0.38721 -0.37676 -0.36299 -0.35679 -0.34348 -0.33693 -0.32948 -0.32644 -0.30584 -0.28552 -0.26520 -0.25692 -0.25186 -0.24950 -0.24094 -0.23232 -0.21606 -0.13310 -0.07128 -0.06938 -0.05753 -0.04737 -0.00593 0.01414 0.06278 0.07312 0.07623 0.09031 0.09964 0.10340 0.11556 0.12180 0.12753 0.12897 0.13826 0.14542 0.14864 0.15163 0.15835 0.16119 0.18430 0.20053 0.20585 0.20887 0.21207 0.22457 0.23526 0.24384 0.25794 0.26225 0.27426 0.28219 0.28958 0.30246 0.31246 0.31813 0.32146 0.32874 0.33313 0.33688 0.34704 0.34924 0.35339 0.35584 0.36242 0.37026 0.37567 0.38138 0.38754 0.39631 0.39859 0.40309 0.41058 0.41355 0.43547 0.43836 0.45868 0.45973 0.47123 0.48308 0.49833 0.50667 0.52581 0.53628 0.53981 0.56454 0.57067 0.58541 0.59408 0.60007 0.60246 0.62155 0.64146 0.65614 0.66283 0.68181 0.70448 0.71353 0.72588 0.73742 0.75693 0.77299 0.80624 0.83641 0.85099 0.87936 0.89208 0.89861 0.90660 0.91558 0.95164 0.96607 0.97499 1.00373 1.01981 1.02405 1.07711 1.08200 1.09919 1.11954 1.14120 1.18099 1.18726 1.24106 1.27421 1.29204 1.31399 1.37801 1.44609 1.45105 1.54737 1.74235 5.13090 5.15150 5.24724 7.51136 22.24260 22.28759 22.50761 22.53085 22.54296 22.54861 22.59991 22.61684 22.64425 22.65091 22.67726 22.74602 22.76111 31.34884 41.45442 41.55814 191.77943</array>
                        <matrix cols="200"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                rows="200">0.74105 1.22732 0.97833 1.00659 1.08138 0.86268 1.78925 1.80391 1.80211 0.21192 0.20990 0.21031 0.58770 0.77117 0.74712 0.29978 0.71466 0.69046 1.13276 0.85883 0.99042 0.93074 1.35055 0.96692 0.96895 0.45054 0.27815 0.28969 1.13276 0.85883 0.99042 0.93111 1.07747 1.05177 1.15696 0.30295 0.32428 0.39118 1.15966 0.83047 0.89436 0.64527 0.99382 0.95134 0.96379 0.16647 0.16184 0.21121 1.17442 0.81389 0.73896 0.63475 0.82527 0.86189 0.88298 0.20898 0.13897 0.09058 1.17445 0.81393 0.76078 0.38922 0.81944 0.87199 0.87052 -0.00822 0.00371 -0.16800 1.17449 0.81395 0.75085 0.63816 0.85136 0.86812 0.83262 0.02994 0.11785 0.13610 1.17442 0.81405 0.75814 0.52048 0.83109 0.86311 0.90911 0.11129 0.01991 0.22439 1.17441 0.81405 0.75431 0.54416 0.83080 0.87496 0.90187 0.17690 0.11493 0.21166 1.17418 0.81430 0.72228 0.73258 0.93253 0.88703 0.91804 0.23610 0.17256 0.22200 1.17436 0.81408 0.75176 0.53206 0.93012 0.85986 0.83227 0.03921 0.11458 0.06848 1.17436 0.81411 0.75191 0.53946 0.89239 0.87101 0.85619 -0.07004 0.17284 0.20784 1.17437 0.81404 0.76738 0.35397 0.80198 0.90960 0.86859 -0.06967 -0.03926 0.04231 1.17441 0.81417 0.75581 0.52709 0.82737 0.89286 0.88576 0.13093 0.16793 0.05486 1.17443 0.81414 0.75798 0.52946 0.83488 0.88045 0.88378 0.19277 0.10399 0.04408 1.17439 0.81403 0.75631 0.56168 0.89989 0.86574 0.84527 0.08061 0.17594 0.19905 1.17440 0.81405 0.75743 0.55202 0.94118 0.85232 0.81693 0.13875 0.15328 0.14238 0.51317 0.22366 0.51523 0.24469 0.51083 0.21851 0.51268 0.23479 0.50516 0.24516 0.50685 0.23726 0.51145 0.26046 0.51452 0.24691 0.51491 0.25091 0.50634 0.20569 0.50626 0.20487</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.264349 -0.217553 -0.217724 0.021769 -0.370686 0.472184 -0.213449 -0.225985 -0.398050 -0.811590 -0.116762 -0.210079 0.376687 -0.231189 -0.215971 -0.372902 -0.342738 0.263175 0.240071 0.270662 0.252534 0.249683 0.255889 0.228092 0.238566 0.234184 0.287964 0.288867</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">-2.57000723e+00 7.65844361e-02 -3.82769321e-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">-6.5323 0.1947 -0.9729</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6072</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.2168 -99.6221 -105.2928</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6161 -14.5786 -1.3657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.1729 11.4218 5.7511 -7.6161 -14.5786 -1.3657</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-143.6347 36.0359 23.2787 2.3364 36.9805 -20.4843 -3.0450 8.0357 -2.9483 8.6593</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6714.2735 -896.8925 -887.0501 270.3516 -619.6121 307.8566 -59.8031 -299.1260 -79.4900 -1037.7419 -1140.4884 -278.2881 -45.6676 -94.3286 83.3940</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">-1104.1724673</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.643E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.637E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.7676306,8.4918274,4.2758031,-5.6623654,-10.8388632,-1.0153896</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5700072 0.0765844 -0.3827693</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.26413747"
                        y3="-1.03218757"
                        z3="-1.67897681">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013035 -0.000021651 -0.000003904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002418 -0.000022357 -0.000012451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018112 0.000013398 0.000015658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006467 -0.000008670 0.000011297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012733 0.000017556 0.000000093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011764 -0.000010283 -0.000017949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000029374 0.000016925 0.000020416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011224 -0.000000793 -0.000006194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002918 0.000010712 0.000008660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010720 0.000003398 -0.000006477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014256 -0.000005458 -0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003939 -0.000009631 -0.000005748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024675 0.000002890 0.000018881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002678 0.000006283 -0.000005679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004692 0.000000831 -0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009814 -0.000005953 -0.000004887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016626 -0.000006223 -0.000005362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001861 0.000001005 -0.000001402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003826 0.000004775 -0.000004636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004016 0.000001298 -0.000000614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002040 -0.000000168 0.000001381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001936 0.000001969 0.000001131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000424 0.000004703 0.000003788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006319 0.000002043 -0.000002951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004750 0.000004882 -0.000002693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000563 0.000005699 -0.000005042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002332 -0.000002235 0.000003619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001084 -0.000004944 0.000006231</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.29674547"
                        y3="0.82151192"
                        z3="1.83044183"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.14308541"
                        y3="-0.89425472"
                        z3="0.58336537"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.17318338"
                        y3="-0.12047102"
                        z3="0.95155553"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44061734"
                        y3="0.07814531"
                        z3="-0.78006463"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.97180406"
                        y3="-0.29663053"
                        z3="0.48738118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3308505"
                        y3="-0.7128503"
                        z3="-0.83801262"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.85132955"
                        y3="1.26029357"
                        z3="-1.43695733"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.92484413"
                        y3="0.57715135"
                        z3="1.07446221"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.54843191"
                        y3="-1.56527549"
                        z3="1.20037938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.51375637"
                        y3="0.31604348"
                        z3="0.12007194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4227479"
                        y3="-1.54530766"
                        z3="-1.20699377"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.84969368"
                        y3="-0.32447612"
                        z3="0.33329712"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.8063163"
                        y3="2.10873909"
                        z3="-0.83278968"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.34061241"
                        y3="1.76341407"
                        z3="0.42870188"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.77498014"
                        y3="0.51184086"
                        z3="0.71074955"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.68646374"
                        y3="-1.35239982"
                        z3="-0.62473506"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.42122268"
                        y3="1.50993908"
                        z3="-2.41199004"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.34850352"
                        y3="0.31306699"
                        z3="2.05045915"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.32311506"
                        y3="0.96547754"
                        z3="0.39443104"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.28024347"
                        y3="-2.34179419"
                        z3="-1.94492216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.67230051"
                        y3="-2.45078696"
                        z3="0.55144292"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.48000786"
                        y3="-1.53079265"
                        z3="1.48522737"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.13980469"
                        y3="-1.7176677"
                        z3="2.11854191"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.12453922"
                        y3="3.02442333"
                        z3="-1.34167351"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08187464"
                        y3="2.41238737"
                        z3="0.90786226"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.94230431"
                        y3="1.2990196"
                        z3="1.45066489"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.54130697"
                        y3="-1.97895782"
                        z3="-0.8919179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.2095999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11NO2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,14,9,8,16,17,11,12,6,13,7,5,4,2,3,1/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s5;s1;s5;s6;s6;s7;s7;s4;s8;s9s14;s11s13;s12s13;s8;s9;s11;s12;s10;s10;s10;s14;s15;s16;s17;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241515</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11NO2S)]</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="S"
                        id="a1"
                        x3="-1.26414"
                        y3="-1.03219"
                        z3="-1.67898"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.29675"
                        y3="0.82151"
                        z3="1.83044"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.14309"
                        y3="-0.89426"
                        z3="0.58337"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.17318"
                        y3="-0.12047"
                        z3="0.95156"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.44062"
                        y3="0.07815"
                        z3="-0.78007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.9718"
                        y3="-0.29663"
                        z3="0.48738"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.33085"
                        y3="-0.71285"
                        z3="-0.83801"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.85133"
                        y3="1.26029"
                        z3="-1.43696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.92484"
                        y3="0.57715"
                        z3="1.07446"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.54843"
                        y3="-1.56528"
                        z3="1.20038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.51376"
                        y3="0.31604"
                        z3="0.12007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.42275"
                        y3="-1.54531"
                        z3="-1.20699"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.84969"
                        y3="-0.32448"
                        z3="0.3333"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.80632"
                        y3="2.10874"
                        z3="-0.83279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.34061"
                        y3="1.76341"
                        z3="0.4287"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.77498"
                        y3="0.51184"
                        z3="0.71075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.68646"
                        y3="-1.3524"
                        z3="-0.62474"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.42122"
                        y3="1.50994"
                        z3="-2.41199"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3485"
                        y3="0.31307"
                        z3="2.05046"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.32312"
                        y3="0.96548"
                        z3="0.39443"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.28024"
                        y3="-2.34179"
                        z3="-1.94492"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6723"
                        y3="-2.45079"
                        z3="0.55144"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.48001"
                        y3="-1.53079"
                        z3="1.48523"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1398"
                        y3="-1.71767"
                        z3="2.11854"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.12454"
                        y3="3.02442"
                        z3="-1.34167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08188"
                        y3="2.41239"
                        z3="0.90786"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9423"
                        y3="1.29902"
                        z3="1.45067"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.54131"
                        y3="-1.97896"
                        z3="-0.89192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C13H11NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.2095999999999</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/C13H11NO2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,14,9,8,16,17,11,12,6,13,7,5,4,2,3,1/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s5;s1;s5;s6;s6;s7;s7;s4;s8;s9s14;s11s13;s12s13;s8;s9;s11;s12;s10;s10;s10;s14;s15;s16;s17;/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-13301.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=000241515-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000241515</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000141 0.000039 0.042104 0.015186</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.970274e-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">1194.3129772987</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="S"
                                 id="a1"
                                 x3="-1.264137"
                                 y3="-1.032188"
                                 z3="-1.678977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.296745"
                                 y3="0.821512"
                                 z3="1.830442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.143085"
                                 y3="-0.894255"
                                 z3="0.583365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.173183"
                                 y3="-0.120471"
                                 z3="0.951556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.440617"
                                 y3="0.078145"
                                 z3="-0.780065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.971804"
                                 y3="-0.296631"
                                 z3="0.487381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.33085"
                                 y3="-0.71285"
                                 z3="-0.838013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.85133"
                                 y3="1.260294"
                                 z3="-1.436957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.924844"
                                 y3="0.577151"
                                 z3="1.074462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.548432"
                                 y3="-1.565275"
                                 z3="1.200379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.513756"
                                 y3="0.316043"
                                 z3="0.120072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.422748"
                                 y3="-1.545308"
                                 z3="-1.206994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.849694"
                                 y3="-0.324476"
                                 z3="0.333297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.806316"
                                 y3="2.108739"
                                 z3="-0.83279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.340612"
                                 y3="1.763414"
                                 z3="0.428702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.77498"
                                 y3="0.511841"
                                 z3="0.71075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.686464"
                                 y3="-1.3524"
                                 z3="-0.624735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.421223"
                                 y3="1.509939"
                                 z3="-2.41199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.348504"
                                 y3="0.313067"
                                 z3="2.050459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.323115"
                                 y3="0.965478"
                                 z3="0.394431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.280243"
                                 y3="-2.341794"
                                 z3="-1.944922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.672301"
                                 y3="-2.450787"
                                 z3="0.551443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.480008"
                                 y3="-1.530793"
                                 z3="1.485227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.139805"
                                 y3="-1.717668"
                                 z3="2.118542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.124539"
                                 y3="3.024423"
                                 z3="-1.341674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.081875"
                                 y3="2.412387"
                                 z3="0.907862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.942304"
                                 y3="1.29902"
                                 z3="1.450665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.541307"
                                 y3="-1.978958"
                                 z3="-0.891918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H11NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.2095999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11NO2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,14,9,8,16,17,11,12,6,13,7,5,4,2,3,1/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s5;s1;s5;s6;s6;s7;s7;s4;s8;s9s14;s11s13;s12s13;s8;s9;s11;s12;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.831957 0.000000 6.796301 2.283714 0.000000 6.108632 1.294233 1.294224 0.000000 1.850672 7.263566 7.766405 6.839613 0.000000 2.854869 7.475685 8.137431 7.162215 1.424442 0.000000 1.831169 5.020283 5.021039 4.279836 2.882718 3.582936 0.000000 2.798791 7.871684 8.522585 7.546873 1.413389 2.478226 3.791873 0.000000 4.153403 8.259888 9.199649 8.128950 2.427181 1.420016 4.840723 2.815376 0.000000 3.197544 7.276687 7.745347 6.879642 2.575774 1.515608 3.629316 3.877000 2.549579 0.000000 2.866218 4.182328 4.807302 3.778004 3.097606 3.558007 1.417745 3.826193 4.547550 3.752788 0.000000 2.775862 4.804968 4.179732 3.775499 4.212298 4.872596 1.421751 5.117815 6.189234 4.643933 2.460081 0.000000 4.633973 2.376697 2.376305 1.474953 5.421169 5.823603 2.804884 6.176323 6.874345 5.606352 2.431530 2.428807 0.000000 4.128454 8.626086 9.545431 8.475003 2.447698 2.867938 5.007747 1.413108 2.448963 4.383426 4.773335 6.390242 7.182114 0.000000 4.660730 8.800908 9.850261 8.735394 2.812691 2.474038 5.436820 2.439626 1.413184 3.858441 5.074941 6.843936 7.487916 1.412828 0.000000 4.163058 2.776491 3.652049 2.491823 4.492425 4.820319 2.446231 5.155150 5.711790 4.821415 1.406387 2.834373 1.413120 6.006951 6.248716 0.000000 4.101367 3.653326 2.775678 2.492524 5.325180 5.862376 2.450190 6.176814 7.093647 5.548017 2.838855 1.404712 1.414601 7.360636 7.758726 2.467735 0.000000 2.887657 7.975165 8.483576 7.580097 2.171080 3.460229 3.871963 1.094534 3.909772 4.745770 4.055962 5.055953 6.219666 2.184243 3.437708 5.325019 6.121743 0.000000 5.023119 8.662982 9.679889 8.603179 3.421562 2.170310 5.593937 3.911629 1.096266 2.736981 5.231441 6.882725 7.427595 3.439699 2.175699 6.271474 7.708516 5.006033 0.000000 3.029061 4.840037 5.776993 4.659009 2.578879 2.935492 2.182515 3.135725 3.685877 3.465011 1.094254 3.452050 3.425556 3.865981 4.096115 2.169757 3.933043 3.546053 4.401344 0.000000 2.873963 5.775739 4.838301 4.657570 4.588877 5.308361 2.186333 5.504813 6.688038 5.015441 3.451927 1.095096 3.423891 6.849611 7.353967 3.929452 2.167776 5.362355 7.395549 4.356762 0.000000 2.995016 7.804574 7.968944 7.242314 2.867418 2.175820 3.737637 4.214013 3.318256 1.104804 4.241744 4.547683 5.921251 4.898098 4.534073 5.346106 5.595195 4.953012 3.563088 4.148999 4.676144 0.000000 3.210513 6.246870 6.714454 5.850844 2.939898 2.178143 3.057071 4.267300 3.254133 1.106281 3.041307 3.959073 4.639877 4.902153 4.488998 3.920091 4.673677 5.031922 3.456527 2.959663 4.476900 1.771977 0.000000 4.290590 7.863378 8.464103 7.575796 3.480766 2.169852 4.668653 4.646832 2.640565 1.102710 4.634476 5.648521 6.403295 4.878113 4.051596 5.577428 6.450147 5.608879 2.364207 4.255064 6.036398 1.792156 1.786319 0.000000 4.975115 9.264619 10.244543 9.165231 3.439702 3.962782 5.837069 2.177680 3.444812 5.478273 5.566489 7.188392 7.915843 1.094854 2.184276 6.732744 8.127751 2.518040 4.348353 4.658770 7.640148 5.972505 5.977868 5.952329 0.000000 5.756037 9.557225 10.751232 9.595487 3.908200 3.459477 6.489436 3.435233 2.175906 4.725007 6.027135 7.902284 8.410133 2.179248 1.095551 7.118103 8.767529 4.349126 2.500101 5.000295 8.439026 5.439076 5.371728 4.721730 2.520217 0.000000 5.050787 2.432208 3.975885 2.690889 5.067217 5.255709 3.447093 5.596319 5.923348 5.332311 2.185743 3.927250 2.169702 6.238305 6.382406 1.093216 3.448346 5.831377 6.395789 2.521707 5.022336 6.013670 4.440862 5.947630 6.897881 7.132553 0.000000 4.960658 3.978010 2.432845 2.692886 6.326737 6.866826 3.451517 7.187185 8.132881 6.452423 3.931567 2.185319 2.171817 8.408349 8.824626 3.448556 1.093032 7.073527 8.726974 5.025749 2.520492 6.396471 5.573623 7.332694 9.165222 9.842885 4.334702 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11NO2S</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="S"
                                 id="a1"
                                 x3="1.190701"
                                 y3="1.839034"
                                 z3="-0.266947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.391308"
                                 y3="-2.09687"
                                 z3="-0.107354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.334111"
                                 y3="-0.027124"
                                 z3="0.099093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.309544"
                                 y3="-0.807707"
                                 z3="-0.027267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.410763"
                                 y3="0.447968"
                                 z3="-0.229913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.751947"
                                 y3="-0.189245"
                                 z3="0.997519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.422691"
                                 y3="0.976763"
                                 z3="-0.185498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.046305"
                                 y3="0.106577"
                                 z3="-1.445317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.751241"
                                 y3="-1.196941"
                                 z3="0.948477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.086209"
                                 y3="0.171746"
                                 z3="2.310359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.559032"
                                 y3="-0.431076"
                                 z3="-0.282462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.575463"
                                 y3="1.795955"
                                 z3="-0.039155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.970525"
                                 y3="-0.191752"
                                 z3="-0.083066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.042256"
                                 y3="-0.895717"
                                 z3="-1.464404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.391187"
                                 y3="-1.549072"
                                 z3="-0.2613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.835017"
                                 y3="-1.020102"
                                 z3="-0.229232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.853438"
                                 y3="1.214928"
                                 z3="0.009891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.75734"
                                 y3="0.623188"
                                 z3="-2.365977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.03176"
                                 y3="-1.704346"
                                 z3="1.878879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.326941"
                                 y3="-1.060811"
                                 z3="-0.408478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.469404"
                                 y3="2.883123"
                                 z3="0.03864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.152456"
                                 y3="1.256527"
                                 z3="2.508992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.00926"
                                 y3="-0.081082"
                                 z3="2.299691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.553321"
                                 y3="-0.368017"
                                 z3="3.150853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.534635"
                                 y3="-1.160111"
                                 z3="-2.405873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.161872"
                                 y3="-2.327708"
                                 z3="-0.262329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.967015"
                                 y3="-2.102787"
                                 z3="-0.303337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.754687"
                                 y3="1.823185"
                                 z3="0.121652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H11NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.2095999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11NO2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,14,9,8,16,17,11,12,6,13,7,5,4,2,3,1/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s5;s1;s5;s6;s6;s7;s7;s4;s8;s9s14;s11s13;s12s13;s8;s9;s11;s12;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9374285 0.1979071 0.1850352</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= 8256 NPrTT= 42005 LenC2= 7256 LenP2D= 23642.</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= 200 RedAO= T EigKep= 6.87D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28.</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">-1103.75620274000</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.72755076123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028651978772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.12912032111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.401569559887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.14352487426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014404553147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.14226330846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001261565807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.15524910451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012985796051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17215728440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016908179896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17234105511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183770708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17239837750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057322395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17240163750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003259999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250431394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102676437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250394317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000370773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250440031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000457138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250384224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000558067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250469870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000856462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250472848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250472935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250472938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.17250472940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1104.17250473</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.099674165045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.979260912498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.581101265425e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=206216584.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141334 IEndB=      141334 NGot=   939524096 MDV=   737367713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367713 LenY=   737327272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523612 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=206083695.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 9.55D+02 2.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 3.85D+02 5.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 1.43D+00 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 1.96D-03 5.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 3.27D-07 7.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 3.76D-11 1.31D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 1.39D-14 1.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 423 with 87 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 187.29 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">281.182 -9.235 161.842 -13.117 0.250 118.852</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">542.003 -7.994 413.203 -38.522 0.028 222.219</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">PT1626.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-15T20:48:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-88.11817 -18.79348 -18.79342 -14.20486 -9.97385 -9.97231 -9.95751 -9.94491 -9.94196 -9.94182 -9.93963 -9.93748 -9.93202 -9.92940 -9.92780 -9.92675 -9.90671 -7.71951 -5.74273 -5.73733 -5.72908 -1.10177 -0.94624 -0.82486 -0.80802 -0.76362 -0.72568 -0.71720 -0.71154 -0.67692 -0.64005 -0.61874 -0.58492 -0.56286 -0.54831 -0.53508 -0.49575 -0.47462 -0.46260 -0.45494 -0.44244 -0.43682 -0.42483 -0.42293 -0.41406 -0.40845 -0.38882 -0.38721 -0.37677 -0.36299 -0.35679 -0.34348 -0.33693 -0.32948 -0.32644 -0.30584 -0.28553 -0.26520 -0.25692 -0.25186 -0.24950 -0.24094 -0.23232 -0.21607</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.13311 -0.07128 -0.06938 -0.05753 -0.04738 -0.00593 0.01414 0.06278 0.07311 0.07623 0.09031 0.09963 0.10339 0.11555 0.12179 0.12752 0.12896 0.13826 0.14541 0.14863 0.15162 0.15834 0.16119 0.18428 0.20053 0.20583 0.20886 0.21204 0.22459 0.23525 0.24383 0.25794 0.26223 0.27427 0.28219 0.28958 0.30242 0.31244 0.31814 0.32146 0.32872 0.33312 0.33686 0.34705 0.34920 0.35341 0.35585 0.36241 0.37025 0.37572 0.38139 0.38749 0.39629 0.39858 0.40308 0.41058 0.41351 0.43546 0.43833 0.45867 0.45974 0.47127 0.48308 0.49834 0.50668 0.52580 0.53628 0.53983 0.56454 0.57067 0.58541 0.59409 0.60008 0.60246 0.62156 0.64144 0.65614 0.66282 0.68181 0.70448 0.71354 0.72588 0.73741 0.75694 0.77299 0.80623 0.83641 0.85101 0.87936 0.89209 0.89861 0.90660 0.91556 0.95164 0.96606 0.97498 1.00371 1.01979 1.02403 1.07710 1.08200 1.09917 1.11954 1.14119 1.18097 1.18725 1.24107 1.27421 1.29204 1.31397 1.37802 1.44610 1.45107 1.54736 1.74235 5.13090 5.15151 5.24724 7.51136 22.24260 22.28758 22.50760 22.53084 22.54297 22.54860 22.59991 22.61684 22.64425 22.65090 22.67727 22.74602 22.76110 31.34884 41.45442 41.55814 191.77942</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.264418 -0.217567 -0.217713 0.021802 -0.370973 0.472185 -0.213458 -0.225882 -0.397918 -0.811558 -0.116747 -0.210053 0.376630 -0.231224 -0.215944 -0.372929 -0.342741 0.263147 0.240028 0.270620 0.252569 0.249696 0.255900 0.228086 0.238576 0.234181 0.287972 0.288898</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.264418 -0.217567 -0.217713 0.021802 -0.370973 0.472185 -0.213458 0.037265 -0.157890 -0.077877 0.153873 0.042516 0.376630 0.007352 0.018238 -0.084958 -0.053843</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">2.58146007e+00 2.80013648e-01 1.21132095e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81181864e+02 -9.23484020e+00 1.61842024e+02 -1.31167242e+01 2.49991115e-01 1.18851570e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.3805 -3.5095 0.0016 0.0020 0.0020 6.9665 22.1403 31.8147 50.1065</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">21.8685 31.8022 50.1049 74.5127 86.8032 132.0499 147.1578 176.5976 231.4663 245.1044 267.4484 276.2945 335.1678 372.1675 410.5441 429.7461 459.4102 472.2274 498.9228 507.6077 532.3439 543.2708 621.8816 661.2206 662.9784 687.3488 717.1262 724.1295 764.4213 787.7116 794.4938 840.9267 853.5684 876.8752 955.2090 984.0068 986.2560 993.6802 995.3275 997.8929 1022.1616 1042.6457 1048.3302 1067.8356 1095.6940 1110.5246 1130.2023 1175.0562 1179.2045 1215.7523 1223.5270 1276.0960 1289.5257 1350.6922 1364.0210 1390.3683 1403.1798 1417.5043 1420.0499 1458.7943 1461.0743 1463.3347 1474.6241 1575.1028 1583.0685 1591.2337 1600.2756 2983.5400 3062.4887 3094.6990 3127.3950 3141.4851 3147.3957 3153.3625 3154.0000 3170.4351 3181.7456 3184.5076</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007089 0.000013629 0.000038402</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000594 -0.000033599 -0.000019428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000095589 -0.000013417 -0.000058988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000051423 -0.000060461 -0.000009962</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001892 -0.000016258 -0.000033637</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000008675 -0.000039272 0.000020287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000048242 0.000020645 0.000035061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000030178 0.000045720 -0.000009781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000078701 0.000013694 0.000039385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000004693 0.000008486 -0.000002194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000023466 0.000019500 -0.000039186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000070588 -0.000010867 0.000015955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000011141 0.000028298 -0.000017861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000005218 0.000031932 0.000037922</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000066088 0.000016042 -0.000043816</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000007241 -0.000039784 0.000021374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000007650 -0.000000043 -0.000013466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000008710 0.000008760 -0.000006864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000011791 -0.000020958 0.000027074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000008948 0.000004604 0.000004605</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.296745"
                        y3="0.821512"
                        z3="1.830442"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.143085"
                        y3="-0.894255"
                        z3="0.583365"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.173183"
                        y3="-0.120471"
                        z3="0.951556"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.440617"
                        y3="0.078145"
                        z3="-0.780065"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.971804"
                        y3="-0.296631"
                        z3="0.487381"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.33085"
                        y3="-0.71285"
                        z3="-0.838013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.85133"
                        y3="1.260294"
                        z3="-1.436957"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.924844"
                        y3="0.577151"
                        z3="1.074462"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.548432"
                        y3="-1.565275"
                        z3="1.200379"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.513756"
                        y3="0.316043"
                        z3="0.120072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.422748"
                        y3="-1.545308"
                        z3="-1.206994"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.849694"
                        y3="-0.324476"
                        z3="0.333297"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.806316"
                        y3="2.108739"
                        z3="-0.83279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.340612"
                        y3="1.763414"
                        z3="0.428702"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.77498"
                        y3="0.511841"
                        z3="0.71075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.686464"
                        y3="-1.3524"
                        z3="-0.624735"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.421223"
                        y3="1.509939"
                        z3="-2.41199"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.348504"
                        y3="0.313067"
                        z3="2.050459"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.323115"
                        y3="0.965478"
                        z3="0.394431"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.280243"
                        y3="-2.341794"
                        z3="-1.944922"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.672301"
                        y3="-2.450787"
                        z3="0.551443"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.480008"
                        y3="-1.530793"
                        z3="1.485227"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.139805"
                        y3="-1.717668"
                        z3="2.118542"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.124539"
                        y3="3.024423"
                        z3="-1.341674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.081875"
                        y3="2.412387"
                        z3="0.907862"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.942304"
                        y3="1.29902"
                        z3="1.450665"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.541307"
                        y3="-1.978958"
                        z3="-0.891918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.2095999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11NO2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,15,14,9,8,16,17,11,12,6,13,7,5,4,2,3,1/E:(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:28SO1O1NC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s1;s5;s1;s5;s6;s6;s7;s7;s4;s8;s9s14;s11s13;s12s13;s8;s9;s11;s12;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
