<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289922</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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="0.04927"
                        y3="1.76136"
                        z3="0.00029"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.05131"
                        y3="2.48367"
                        z3="1.24669"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0513"
                        y3="2.48345"
                        z3="-1.24622"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.61336"
                        y3="0.74459"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.24844"
                        y3="0.5782"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7531"
                        y3="-0.74892"
                        z3="0.00038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.72144"
                        y3="-0.79703"
                        z3="0.00038"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.30432"
                        y3="0.49761"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60585"
                        y3="0.82677"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.62953"
                        y3="-1.82789"
                        z3="0.00042"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.57027"
                        y3="-1.90112"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.49856"
                        y3="-0.26444"
                        z3="0.00038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0136"
                        y3="-1.57046"
                        z3="0.00043"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.95505"
                        y3="-1.66579"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4371"
                        y3="-0.34826"
                        z3="0.00027"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.99577"
                        y3="1.84752"
                        z3="0.00025"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.26347"
                        y3="-2.85161"
                        z3="0.00041"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.17909"
                        y3="-2.91727"
                        z3="0.00037"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.5722"
                        y3="-0.07907"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.71116"
                        y3="-2.40979"
                        z3="0.00046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.65213"
                        y3="-2.50331"
                        z3="0.00034"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.51214"
                        y3="-0.13112"
                        z3="0.00026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C11H7NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</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/C11H7NO2S/c13-15(14)10-6-2-1-4-8(10)9-5-3-7-12-11(9)15/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,10,11,9,15,6,7,5,8,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:22SO1O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;s1;s5;s6;s1s4s7;s5;s6;s7;s9;s10s12;s11;s4s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7047.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=000289922.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">000289922</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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 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="22">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 5 8 8 15 6 9 7 10 8 11 12 16 13 17 14 18 13 19 20 15 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4406 1.4406 1.7561 1.7811 1.3321 1.3685 1.4165 1.38 1.4753 1.3901 1.4198 1.3927 1.4098 1.0927 1.4078 1.0872 1.4046 1.0889 1.3932 1.0895 1.0914 1.4029 1.0897 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">2 2 2 3 3 5 8 1 1 6 5 5 7 6 6 8 1 1 4 5 5 12 6 6 13 7 7 14 9 9 13 10 10 12 11 11 15 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 5 8 5 8 8 15 6 9 9 7 10 10 8 11 11 4 7 7 12 16 16 13 17 17 14 18 18 13 19 19 12 20 20 15 21 21 14 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">119.8234 109.8064 110.7787 109.803 110.7736 92.4458 116.3224 111.8889 127.2663 120.8447 112.3364 120.4461 127.2175 112.3699 129.4222 118.2079 124.1178 110.9589 124.9233 118.9093 121.2835 119.8072 118.5498 121.2377 120.2125 117.9087 121.3917 120.6996 120.3425 119.4907 120.1668 120.9075 119.1932 119.8992 119.7409 120.1263 120.1328 122.8969 115.5875 121.5156</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 3 8 8 2 2 3 3 5 5 15 15 8 8 1 1 9 9 1 1 6 6 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 5 5 16 16 6 6 17 17 7 7 18 18 9 9 19 19 11 11 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 5 5 5 5 5 8 8 8 8 8 8 8 8 15 15 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 9 6 9 6 9 4 7 4 7 4 7 1 7 14 22 7 10 7 10 12 16 12 16 8 11 8 11 13 17 13 17 1 4 1 4 14 18 14 18 13 19 13 19 12 20 12 20 15 21 15 21 10 20 10 20 4 22 4 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-113.1279 66.8733 113.1226 -66.8762 0.0004 -179.9984 -67.7316 112.2678 67.7354 -112.2652 179.9995 -0.0011 -179.999 0.0016 -0.0007 -179.9989 0.0003 -179.9995 179.9992 -0.0006 -179.9998 0.0012 0.0015 -179.9975 -0.0011 -179.9972 179.9987 0.0026 -0.0007 179.9975 179.9996 -0.0023 0.0014 -179.9992 179.998 -0.0026 179.9983 -0.0017 0.0024 -179.9976 -0.0011 179.9982 179.9979 -0.0028 0.0011 179.9999 -179.9971 0.0017 -0.0016 179.9977 179.9984 -0.0023 -0.0002 -179.999 -179.9995 0.0017 0.0008 179.9989 -179.9985 -0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5886 NPrTT= 30225 LenC2= 5452 LenP2D= 18624.</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= 172 RedAO= T EigKep= 5.93D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 6 out of a maximum of 132</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="60">0.01100 0.01365 0.01611 0.01641 0.01707 0.01838 0.02035 0.02038 0.02065 0.02069 0.02077 0.02083 0.02115 0.02123 0.02163 0.02204 0.02279 0.09187 0.10248 0.10604 0.11578 0.12979 0.15979 0.16000 0.16000 0.16002 0.16019 0.16052 0.16095 0.21382 0.22045 0.22167 0.22764 0.23812 0.24698 0.25101 0.25588 0.27606 0.34057 0.34499 0.34621 0.34722 0.34862 0.34913 0.35046 0.35557 0.37833 0.39836 0.41463 0.42372 0.43916 0.44108 0.45310 0.45834 0.46139 0.46888 0.50295 0.52263 0.61186 1.00279</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.83835807D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00208488 0.00000181 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000220 0.00000197 0.00000197</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="124">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="124">3.08141 3.08140 3.61128 3.69417 2.50141 2.59283 2.67143 2.63665 2.79318 2.67427 2.67436 2.67562 2.67977 2.06745 2.67015 2.06939 2.67347 2.06854 2.67607 2.06839 2.06901 2.67380 2.06669 2.06721 2.08619 1.92374 1.95706 1.92374 1.95706 1.53974 2.02576 1.94536 2.17064 2.16718 2.00565 2.05672 2.22081 2.02220 2.25106 2.00993 2.13420 1.91182 2.23716 2.04591 2.12073 2.11654 2.08463 2.10466 2.09389 2.07357 2.10904 2.10057 2.09891 2.09027 2.09400 2.11301 2.08476 2.08541 2.09398 2.10285 2.08636 2.12598 2.03132 2.12589 -1.97167 1.16992 1.97167 -1.16992 0.00000 3.14159 -1.20179 1.93981 1.20178 -1.93981 3.14159 0.00000 -3.14158 0.00001 -0.00004 -3.14155 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 -0.00001 0.00001 3.14158 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00003 3.14156 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00005 3.14156 -3.14155 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="124">0.00066 0.00066 -0.00068 0.00010 0.00063 -0.00014 0.00044 0.00057 0.00038 0.00003 0.00020 0.00006 0.00004 0.00008 0.00028 0.00019 0.00038 0.00014 0.00039 0.00011 0.00007 0.00023 0.00008 -0.00002 -0.00014 0.00010 0.00003 0.00010 0.00003 -0.00011 -0.00012 0.00040 -0.00027 -0.00013 -0.00029 -0.00005 0.00033 -0.00026 0.00036 -0.00010 -0.00035 0.00025 0.00010 0.00008 -0.00005 -0.00003 0.00018 -0.00011 -0.00007 0.00004 0.00002 -0.00006 0.00000 -0.00003 0.00003 -0.00008 0.00005 0.00004 0.00000 0.00005 -0.00006 0.00008 0.00000 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="124">0.00282 0.00282 -0.00353 0.00082 -0.00006 -0.00005 0.00138 0.00109 0.00052 0.00022 0.00114 0.00037 0.00007 0.00016 0.00041 0.00058 0.00063 0.00046 0.00093 0.00033 0.00019 0.00036 0.00037 -0.00018 0.00012 0.00025 -0.00013 0.00024 -0.00013 -0.00048 -0.00005 0.00190 -0.00156 -0.00035 -0.00115 -0.00013 0.00128 -0.00083 0.00122 -0.00040 -0.00072 0.00056 0.00016 0.00011 -0.00011 0.00000 0.00045 -0.00015 -0.00029 0.00026 0.00038 -0.00065 0.00023 -0.00036 0.00013 -0.00031 0.00019 0.00012 -0.00035 0.00027 0.00008 0.00038 -0.00021 -0.00017 0.00031 0.00031 -0.00030 -0.00030 0.00000 0.00000 0.00005 0.00004 -0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00004 -0.00007 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00007 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00007 0.00009 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="124">-0.00026 -0.00026 -0.00238 -0.00079 0.00093 -0.00017 -0.00024 0.00017 0.00054 -0.00041 -0.00045 -0.00048 -0.00017 0.00004 0.00011 -0.00006 0.00026 -0.00006 -0.00019 -0.00004 -0.00006 -0.00002 -0.00020 0.00015 -0.00081 0.00023 0.00019 0.00023 0.00019 0.00033 -0.00026 0.00031 0.00003 -0.00035 -0.00026 -0.00007 0.00033 -0.00039 0.00050 -0.00011 -0.00031 0.00000 0.00031 0.00048 -0.00038 -0.00010 0.00041 -0.00047 0.00006 -0.00001 -0.00018 0.00020 -0.00027 0.00020 0.00007 -0.00020 0.00010 0.00010 0.00029 0.00003 -0.00032 -0.00022 0.00038 -0.00017 -0.00036 -0.00036 0.00036 0.00036 0.00000 0.00000 0.00041 0.00041 -0.00040 -0.00040 0.00001 0.00001 -0.00007 -0.00007 0.00020 -0.00021 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00007 -0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00018 0.00015 0.00008 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00026 0.00018 -0.00023 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="124">0.00256 0.00256 -0.00592 0.00003 0.00086 -0.00022 0.00114 0.00126 0.00107 -0.00019 0.00070 -0.00011 -0.00010 0.00020 0.00052 0.00051 0.00089 0.00040 0.00074 0.00029 0.00014 0.00034 0.00017 -0.00003 -0.00069 0.00048 0.00006 0.00047 0.00006 -0.00016 -0.00032 0.00222 -0.00153 -0.00069 -0.00140 -0.00020 0.00160 -0.00122 0.00172 -0.00051 -0.00103 0.00056 0.00047 0.00059 -0.00049 -0.00010 0.00085 -0.00062 -0.00023 0.00025 0.00020 -0.00045 -0.00005 -0.00016 0.00020 -0.00050 0.00029 0.00021 -0.00006 0.00030 -0.00024 0.00016 0.00017 -0.00034 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00046 0.00045 -0.00045 -0.00046 0.00001 0.00000 -0.00005 -0.00004 0.00012 -0.00013 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 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00010 0.00009 0.00005 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00016 0.00010 -0.00014 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="124">3.08396 3.08396 3.60537 3.69420 2.50227 2.59261 2.67257 2.63791 2.79425 2.67409 2.67506 2.67551 2.67967 2.06766 2.67067 2.06991 2.67436 2.06894 2.67681 2.06868 2.06915 2.67414 2.06686 2.06718 2.08551 1.92421 1.95712 1.92421 1.95711 1.53958 2.02544 1.94758 2.16912 2.16648 2.00425 2.05652 2.22242 2.02098 2.25278 2.00942 2.13317 1.91239 2.23763 2.04650 2.12024 2.11644 2.08549 2.10404 2.09366 2.07382 2.10924 2.10013 2.09886 2.09011 2.09421 2.11251 2.08505 2.08562 2.09392 2.10315 2.08612 2.12614 2.03149 2.12555 -1.97173 1.16986 1.97173 -1.16986 0.00000 -3.14159 -1.20132 1.94026 1.20133 -1.94027 -3.14159 -0.00001 3.14156 -0.00003 0.00008 3.14151 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 3.14159 -0.00001 3.14157 0.00002 -0.00001 -3.14157 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00007 -3.14154 -3.14156 0.00002 0.00001 -3.14159 -3.14159 0.00000 -0.00011 -3.14152 3.14149 0.00008</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">0.000683 0.000180 0.007088 0.002084</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">-5.772646e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 5 8 8 15 6 9 7 10 8 11 12 16 13 17 14 18 13 19 20 15 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6306 1.6306 1.911 1.9549 1.3237 1.3721 1.4137 1.3953 1.4781 1.4152 1.4152 1.4159 1.4181 1.094 1.413 1.0951 1.4147 1.0946 1.4161 1.0945 1.0949 1.4149 1.0936 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0007|-DE/DX =    0.0007|-DE/DX =   -0.0007|-DE/DX =    0.0001|-DE/DX =    0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0006|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">2 2 2 3 3 5 8 1 1 6 5 5 7 6 6 8 1 1 4 5 5 12 6 6 13 7 7 14 9 9 13 10 10 12 11 11 15 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 5 8 5 8 8 15 6 9 9 7 10 10 8 11 11 4 7 7 12 16 16 13 17 17 14 18 18 13 19 19 12 20 20 15 21 21 14 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">119.53 110.222 112.1311 110.2219 112.131 88.2207 116.0675 111.4611 124.3687 124.1702 114.9152 117.8416 127.2432 115.8636 128.9761 115.1603 122.2808 109.5394 128.1797 117.2222 121.5088 121.2691 119.4406 120.5882 119.9713 118.8067 120.8392 120.3541 120.2587 119.7637 119.9776 121.0668 119.4481 119.4851 119.976 120.4843 119.5397 121.8097 116.386 121.8042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">2 2 3 3 8 8 2 2 3 3 5 5 15 15 8 8 1 1 9 9 1 1 6 6 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 5 5 16 16 6 6 17 17 7 7 18 18 9 9 19 19 11 11 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">5 5 5 5 5 5 8 8 8 8 8 8 8 8 15 15 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">6 9 6 9 6 9 4 7 4 7 4 7 1 7 14 22 7 10 7 10 12 16 12 16 8 11 8 11 13 17 13 17 1 4 1 4 14 18 14 18 13 19 13 19 12 20 12 20 15 21 15 21 10 20 10 20 4 22 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-112.9684 67.0315 112.9684 -67.0316 0.0001 -180.0 -68.8573 111.1429 68.8569 -111.143 -180.0002 -0.0001 180.0009 0.0007 -0.0023 180.0023 0.0 180.0 180.0 0.0001 -179.9999 0.0003 0.0 180.0002 0.0 -179.9999 179.9999 0.0 -0.0002 180.0 -180.0002 0.0 0.0 180.0002 180.0 0.0002 180.0004 -0.0007 0.0005 -180.0006 0.0 -180.0 179.9999 -0.0002 0.0003 180.0002 180.0001 0.0 -0.002 -180.0017 -180.0009 -0.0006 -0.0002 -180.0 -180.0001 0.0 0.003 -180.0019 180.0027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.049265"
                                 y3="1.761356"
                                 z3="0.000289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.051314"
                                 y3="2.483669"
                                 z3="1.246687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.051298"
                                 y3="2.483446"
                                 z3="-1.246222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.613363"
                                 y3="0.744592"
                                 z3="0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.248435"
                                 y3="0.578196"
                                 z3="0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.753103"
                                 y3="-0.748916"
                                 z3="0.000383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.721438"
                                 y3="-0.797027"
                                 z3="0.000376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.304323"
                                 y3="0.497611"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.605848"
                                 y3="0.826768"
                                 z3="0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.629534"
                                 y3="-1.827892"
                                 z3="0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.570272"
                                 y3="-1.901117"
                                 z3="0.000355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.498556"
                                 y3="-0.264436"
                                 z3="0.000381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0136"
                                 y3="-1.57046"
                                 z3="0.000429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.955051"
                                 y3="-1.665787"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.437096"
                                 y3="-0.348262"
                                 z3="0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.995765"
                                 y3="1.84752"
                                 z3="0.000254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.263474"
                                 y3="-2.851606"
                                 z3="0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.179089"
                                 y3="-2.917272"
                                 z3="0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.572197"
                                 y3="-0.079068"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.711162"
                                 y3="-2.409793"
                                 z3="0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.652129"
                                 y3="-2.503306"
                                 z3="0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.512136"
                                 y3="-0.131115"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C11H7NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7NO2S/c13-15(14)10-6-2-1-4-8(10)9-5-3-7-12-11(9)15/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,10,11,9,15,6,7,5,8,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:22SO1O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;s1;s5;s6;s1s4s7;s5;s6;s7;s9;s10s12;s11;s4s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.440572 0.000000 1.440558 2.492909 0.000000 2.758334 3.337970 3.337893 0.000000 1.756102 2.621745 2.621680 3.865381 0.000000 2.635386 3.556679 3.556578 3.682887 1.416538 0.000000 2.645211 3.572859 3.572758 2.440485 2.402423 1.475326 0.000000 1.781073 2.658557 2.658466 1.332136 2.554030 2.405583 1.419804 0.000000 2.814797 3.370348 3.370295 5.219858 1.379985 2.432169 3.702370 3.924001 0.000000 3.962457 4.792493 4.792384 4.961839 2.436082 1.390079 2.567051 3.743726 2.828499 0.000000 3.965750 4.804886 4.804751 2.843908 3.753945 2.593384 1.392671 2.413426 4.988119 3.200644 0.000000 4.085446 4.659070 4.659006 6.194650 2.402722 2.787872 4.253469 4.862958 1.409842 2.436727 5.326513 0.000000 4.525720 5.232860 5.232771 6.084585 2.780743 2.405157 3.814277 4.787627 2.431659 1.407803 4.595782 1.393155 0.000000 4.493206 5.215660 5.215532 2.434477 4.764951 3.819824 2.396617 2.721249 6.093967 4.587450 1.404633 6.604001 5.969412 0.000000 3.990976 4.586602 4.586495 1.368527 4.776246 4.209310 2.752488 2.294389 6.156124 5.278262 2.428248 6.936159 6.565459 1.402940 0.000000 3.046249 3.353054 3.353013 5.716535 2.159710 3.430891 4.561932 4.506996 1.092689 3.921127 5.907705 2.170981 3.418027 6.910538 6.797291 0.000000 4.796113 5.634451 5.634314 5.287959 3.429835 2.163743 2.856776 4.220289 3.915661 1.087194 2.988904 3.418924 2.168934 4.382022 5.325607 5.008255 0.000000 4.813114 5.656443 5.656293 3.932733 4.255722 2.904330 2.169074 3.417179 5.323869 3.012493 1.088850 5.377537 4.403697 2.172615 3.420294 6.335033 2.443446 0.000000 4.974442 5.431180 5.431137 7.232613 3.388125 3.877393 5.342100 5.904748 2.164964 3.423105 6.407011 1.089526 2.157191 7.692668 8.013816 2.489353 4.316783 6.413477 0.000000 5.615986 6.297245 6.297150 7.067515 3.872093 3.392437 4.716880 5.797248 3.420094 2.161431 5.305874 2.155866 1.091363 6.707603 7.439590 4.317002 2.487243 4.916512 2.484685 0.000000 5.582828 6.276080 6.275953 3.409967 5.788884 4.741725 3.391215 3.810209 7.088841 5.324674 2.167201 7.492986 6.730687 1.089659 2.165746 7.945073 4.927927 2.507448 8.574174 7.363885 0.000000 4.847542 5.318799 5.318713 2.090981 5.804076 5.301360 3.848744 3.268847 7.182147 6.371747 3.433289 8.011801 7.662142 2.186260 1.096751 7.764250 6.384257 4.344177 9.084482 8.533171 2.523272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9142413 0.5469484 0.3669131</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.96831 -9.96451 -9.95932 -9.95656 -9.94960 -9.94860 -9.94545 -9.94293 -9.94091 -9.93954 -7.92358 -5.94336 -5.94057 -5.93816 -1.09087 -0.96684 -0.91383 -0.84579 -0.78745 -0.77187 -0.73258 -0.70555 -0.67422 -0.62665 -0.60235 -0.57124 -0.56675 -0.52070 -0.50011 -0.48472 -0.45662 -0.44762 -0.43425 -0.42626 -0.42463 -0.41829 -0.39899 -0.38664 -0.37834 -0.37165 -0.36160 -0.34431 -0.30896 -0.29686 -0.28344 -0.27953 -0.26115 -0.25823 -0.24623 -0.24003 -0.22819</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11198 -0.10278 -0.07242 -0.04140 0.02554 0.03022 0.03278 0.03581 0.07101 0.08831 0.09579 0.10531 0.10978 0.11678 0.12820 0.14476 0.16470 0.16974 0.17190 0.18328 0.20573 0.21007 0.21353 0.22843 0.23666 0.24617 0.25542 0.26036 0.28110 0.28607 0.29631 0.31160 0.31442 0.31731 0.32363 0.33854 0.33970 0.34737 0.35304 0.36304 0.36520 0.37031 0.38527 0.39259 0.39921 0.40409 0.41772 0.42354 0.43514 0.45145 0.45763 0.49399 0.50345 0.52019 0.54255 0.55531 0.57315 0.58954 0.59521 0.59999 0.60478 0.61248 0.63321 0.63415 0.64053 0.66670 0.67830 0.67891 0.74209 0.75559 0.77647 0.78633 0.79262 0.80738 0.86005 0.86491 0.89053 0.92299 0.94535 0.95223 0.96950 0.98004 1.00886 1.09085 1.09315 1.13138 1.14749 1.15085 1.16201 1.19681 1.23191 1.27987 1.39215 1.42920 1.44929 1.46359 1.57865 5.12204 5.14548 5.15267 7.56525 22.25727 22.41350 22.47336 22.54633 22.55532 22.59257 22.62730 22.66731 22.67442 22.72831 22.77764 31.50551 41.50760 41.52329 191.86725</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-88.31914 -18.74707 -18.74706 -14.03837 -9.97650 -9.96831 -9.96451 -9.95932 -9.95656 -9.94960 -9.94860 -9.94545 -9.94293 -9.94091 -9.93954 -7.92358 -5.94336 -5.94057 -5.93816 -1.09087 -0.96684 -0.91383 -0.84579 -0.78745 -0.77187 -0.73258 -0.70555 -0.67422 -0.62665 -0.60235 -0.57124 -0.56675 -0.52070 -0.50011 -0.48472 -0.45662 -0.44762 -0.43425 -0.42626 -0.42463 -0.41829 -0.39899 -0.38664 -0.37834 -0.37165 -0.36160 -0.34431 -0.30896 -0.29686 -0.28344 -0.27953 -0.26115 -0.25823 -0.24623 -0.24003 -0.22819 -0.11198 -0.10278 -0.07242 -0.04140 0.02554 0.03022 0.03278 0.03581 0.07101 0.08831 0.09579 0.10531 0.10978 0.11678 0.12820 0.14476 0.16470 0.16974 0.17190 0.18328 0.20573 0.21007 0.21353 0.22843 0.23666 0.24617 0.25542 0.26036 0.28110 0.28607 0.29631 0.31160 0.31442 0.31731 0.32363 0.33854 0.33970 0.34737 0.35304 0.36304 0.36520 0.37031 0.38527 0.39259 0.39921 0.40409 0.41772 0.42354 0.43514 0.45145 0.45763 0.49399 0.50345 0.52019 0.54255 0.55531 0.57315 0.58954 0.59521 0.59999 0.60478 0.61248 0.63321 0.63415 0.64053 0.66670 0.67830 0.67891 0.74209 0.75559 0.77647 0.78633 0.79262 0.80738 0.86005 0.86491 0.89053 0.92299 0.94535 0.95223 0.96950 0.98004 1.00886 1.09085 1.09315 1.13138 1.14749 1.15085 1.16201 1.19681 1.23191 1.27987 1.39215 1.42920 1.44929 1.46359 1.57865 5.12204 5.14548 5.15267 7.56525 22.25727 22.41350 22.47336 22.54633 22.55532 22.59257 22.62730 22.66731 22.67442 22.72831 22.77764 31.50551 41.50760 41.52329 191.86725</array>
                     <matrix cols="172"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8734 -0.0005 -0.0026</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.8133 -112.7534 -0.0992 -10.4690 -36.6485 -0.0225 3.3370 -26.1194 -0.0321 -0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1969.5027 -1387.9259 -222.1956 -55.6158 0.0092 -17.6219 -0.0299 0.0232 -0.0043 -561.4330 -479.6277 -322.5406 -0.0101 0.0029 4.2765</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 x3="0.037795"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.686067"
                                 y3="0.703191"
                                 z3="0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 x3="-2.6742"
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                                 y3="-1.7139"
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                              <property dictRef="g:atomicType">
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                                 x3="3.5044"
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                                 x3="3.670616"
                                 y3="-2.56521"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-0.203882"
                                 z3="0.000266">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
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                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C11H7NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7NO2S/c13-15(14)10-6-2-1-4-8(10)9-5-3-7-12-11(9)15/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,10,11,9,15,6,7,5,8,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:22SO1O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;s1;s5;s6;s1s4s7;s5;s6;s7;s9;s10s12;s11;s4s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.630610 0.000000 1.630608 2.817586 0.000000 2.887493 3.612115 3.612109 0.000000 1.911009 2.909478 2.909476 3.993601 0.000000 2.761738 3.820266 3.820264 3.728755 1.413660 0.000000 2.770364 3.843219 3.843217 2.463912 2.437971 1.478087 0.000000 1.954869 2.980291 2.980289 1.323688 2.691000 2.452057 1.415212 0.000000 2.934122 3.596494 3.596494 5.361527 1.395253 2.482095 3.765233 4.074746 0.000000 4.107774 5.061051 5.061050 5.021581 2.422760 1.415165 2.592156 3.804456 2.859875 0.000000 4.110050 5.086276 5.086274 2.845612 3.803197 2.611925 1.415875 2.389841 5.064030 3.225229 0.000000 4.219946 4.891874 4.891875 6.317359 2.401628 2.839397 4.309356 4.994217 1.418071 2.463132 5.387891 0.000000 4.673047 5.490156 5.490157 6.170021 2.769962 2.442314 3.849651 4.879994 2.457671 1.412980 4.628000 1.416116 0.000000 4.647153 5.503166 5.503168 2.435394 4.850856 3.856235 2.436512 2.699571 6.199518 4.625857 1.414738 6.688538 6.018119 0.000000 4.141168 4.867926 4.867910 1.372068 4.902178 4.267730 2.803971 2.287115 6.297427 5.344360 2.450257 7.057220 6.649285 1.414917 0.000000 3.113303 3.510263 3.510260 5.855400 2.176979 3.470330 4.613480 4.652252 1.094050 3.953863 5.976510 2.195095 3.456267 7.011160 6.934072 0.000000 4.945600 5.907476 5.907474 5.324262 3.426181 2.186108 2.876478 4.254579 3.954873 1.095076 2.998073 3.451540 2.177540 4.397810 5.367325 5.048891 0.000000 4.958450 5.934303 5.934306 3.940157 4.280135 2.914246 2.189044 3.403175 5.377778 3.018431 1.094626 5.415314 4.411791 2.182852 3.444511 6.384544 2.434251 0.000000 5.109867 5.650586 5.650587 7.368269 3.399740 3.933885 5.403454 6.048574 2.179450 3.450593 6.471014 1.094547 2.179993 7.781048 8.143351 2.529350 4.348630 6.450741 0.000000 5.767169 6.552586 6.552588 7.147817 3.864815 3.432732 4.753705 5.884742 3.445300 2.171730 5.334618 2.174949 1.094873 6.748231 7.515962 4.357921 2.498326 4.920595 2.501917 0.000000 5.740793 6.562609 6.562622 3.413471 5.871515 4.778941 3.434831 3.792442 7.191148 5.358850 2.183427 7.571282 6.771236 1.093644 2.173448 8.043980 4.938399 2.522708 8.654121 7.393828 0.000000 4.988009 5.580990 5.580994 2.100788 5.934052 5.357587 3.897345 3.264599 7.326950 6.434099 3.453333 8.133493 7.743193 2.197748 1.093920 7.907853 6.420323 4.365999 9.215837 8.605136 2.530722 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8129222 0.5219047 0.3454314</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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5886 NPrTT= 30225 LenC2= 5412 LenP2D= 18343.</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= 172 RedAO= T EigKep= 6.86D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22.</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">-1025.02034001326</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.78543926390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.234900749357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.33598631572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.550547051822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.34716091161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011174595887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.48069275626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133531844647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49074305902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010050302766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49252066864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001777609620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49288681631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000366147663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49289761301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010796702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49290008148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002468478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49278425481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000115826672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49278436113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49278436170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49278445549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49278446583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49278446607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49278446610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.49278446611</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">-1025.49278446612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1025.49278447</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">1.023316202460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.560963876832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.435434002010e+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=113383063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109410 IEndB=      109410 NGot=   939524096 MDV=   828729806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729806 LenY=   828699781</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.10301842e-01 -3.29001562e+00 1.52139751e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003379048 -0.124026796 0.000028297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034680 0.104854613 0.174828173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001032088 0.104845268 -0.174868740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004655721 0.007205166 -0.000002135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029313483 -0.047463378 0.000005912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013377783 0.004796185 0.000002192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011945913 0.010552887 -0.000006685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034047850 -0.048695488 0.000009652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010800905 0.013371293 -0.000001055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007162220 -0.005463042 -0.000001646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002297404 -0.006764371 0.000001530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007266661 0.009610860 0.000000948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755397 -0.015811505 -0.000000559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003979526 -0.006764723 -0.000000021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007066368 0.009350004 0.000002768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338175 0.002020697 0.000001404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001839764 -0.004781126 0.000001639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001300275 -0.003593411 0.000001046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003323042 0.000613576 -0.000001089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002035476 -0.001755728 0.000000576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002871147 -0.001341522 -0.000001251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339832 -0.000759461 -0.000000955</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.174868740</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.040226218</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">-1025.57137260409</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57137731335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004709259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57134101737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036295979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141370889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072691522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141601447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002305575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141606014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141607246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141607307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141607330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141607341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141607341</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">-1025.57141607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.021567824057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.478515533705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.395681329793e+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=113383063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109410 IEndB=      109410 NGot=   939524096 MDV=   828729806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729806 LenY=   828699781</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=  14878 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="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-88.288375 -18.759761 -18.759760 -14.046239 -9.994551 -9.976197 -9.974834 -9.967201 -9.966408 -9.964762 -9.955686 -9.949855 -9.949825 -9.946099 -9.945746 -7.880507 -5.900141 -5.899034 -5.897171 -0.963825 -0.916863 -0.869169 -0.834724 -0.784379 -0.758911 -0.724985 -0.704977 -0.662893 -0.628464 -0.589842 -0.575393 -0.569570 -0.506942 -0.495453 -0.485319 -0.452334 -0.444462 -0.431125 -0.423633 -0.419865 -0.416936 -0.397801 -0.386081 -0.381156 -0.369636 -0.360897 -0.348025 -0.311206 -0.294118 -0.272947 -0.266587 -0.249113 -0.241182 -0.230242 -0.227365 -0.223265 -0.117609 -0.105603 -0.076417 -0.075450 -0.048171 -0.038746 -0.002083 0.013782 0.063285 0.076651 0.080917 0.090708 0.100381 0.105959 0.109421 0.118659 0.137176 0.161443 0.167729 0.177858 0.188243 0.204289 0.206635 0.227501 0.227808 0.239313 0.250288 0.253310 0.259758 0.284752 0.292651 0.302021 0.312620 0.314215 0.316395 0.332414 0.333987 0.341091 0.343608 0.356834 0.361251 0.364676 0.380568 0.384476 0.394017 0.398692 0.416903 0.417147 0.430474 0.444689 0.456094 0.484476 0.486461 0.511494 0.528124 0.545961 0.546734 0.558639 0.578270 0.584989 0.592058 0.616659 0.622797 0.627040 0.641858 0.660493 0.668700 0.723502 0.730856 0.736499 0.748435 0.774142 0.778447 0.796204 0.855231 0.862277 0.881290 0.917470 0.929018 0.943192 0.963360 0.970652 0.985501 1.086003 1.091770 1.119732 1.131498 1.139449 1.154714 1.193043 1.221160 1.271744 1.326095 1.379631 1.417606 1.450422 1.464266 5.068683 5.101215 5.155677 7.522372 22.241531 22.406994 22.462828 22.534506 22.543655 22.582365 22.614762 22.649539 22.664775 22.710080 22.759073 31.495870 41.405474 41.432876 191.791415</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">121.097764 29.119302 29.119658 22.045519 15.951246 15.955863 15.952686 15.952612 15.951190 15.954669 15.955038 15.953875 15.955340 15.955880 15.956001 18.406071 17.469027 17.472586 17.476743 2.548290 1.917698 2.866616 1.583555 1.648153 1.709555 1.712387 1.725269 2.181632 1.627807 1.832575 1.570609 1.690781 1.325844 1.329796 1.514507 1.746657 1.438409 1.541838 1.281451 1.401724 1.812872 1.513645 2.067017 1.513664 1.217293 1.508196 1.429777 1.219925 1.230794 1.226205 1.941176 1.314440 2.217421 2.242259 2.296426 2.136581 1.506699 1.635213 3.338029 1.530742 1.582894 2.766077 2.717766 2.112993 1.264720 2.721933 1.272797 1.944124 1.270283 1.228958 1.277569 1.281883 1.253011 1.629088 1.257621 1.371819 1.545552 1.245976 1.227075 1.308862 1.283021 1.467844 1.308395 1.286900 1.352131 1.323840 1.225089 1.538163 2.127405 1.368704 2.240539 1.856700 1.928936 1.465323 1.655461 1.532750 2.174938 1.825542 2.450863 2.095246 1.538341 2.281037 2.220568 1.542106 2.216233 2.283049 1.545845 1.671456 2.440595 2.579139 2.446734 2.186264 2.719132 2.990052 2.384334 2.425873 2.785156 2.574115 2.147728 2.473791 2.402347 2.233449 2.534985 2.731041 2.591560 2.492943 2.358363 2.613941 2.328492 2.152539 2.881105 2.880942 2.903116 2.902835 2.762063 2.877177 3.016163 2.935768 2.824624 2.734788 2.904271 2.928152 2.806063 2.968596 2.888437 3.128820 2.722936 2.836932 4.951053 3.041276 3.597437 3.330405 4.650687 13.882531 13.888703 13.795851 29.836857 57.409148 57.404553 57.409514 57.402958 57.401573 57.405531 57.405282 57.399036 57.395893 57.389564 57.384243 80.067753 105.858826 105.856698 495.565563</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.021567824057D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT900.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T00:27:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O N C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.972452 -0.542206 -0.542217 0.090428 -0.167088 0.375621 0.343736 -0.404350 -0.257817 -0.379556 -0.296371 -0.225221 -0.223045 -0.149412 -0.360708 0.272152 0.247481 0.255688 0.248047 0.241265 0.241892 0.259230</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="51">-9.97620 -9.97483 -9.96720 -9.96641 -9.96476 -9.95569 -9.94986 -9.94983 -9.94610 -9.94575 -7.88051 -5.90014 -5.89903 -5.89717 -0.96383 -0.91686 -0.86917 -0.83472 -0.78438 -0.75891 -0.72499 -0.70498 -0.66289 -0.62846 -0.58984 -0.57539 -0.56957 -0.50694 -0.49545 -0.48532 -0.45233 -0.44446 -0.43112 -0.42363 -0.41987 -0.41694 -0.39780 -0.38608 -0.38116 -0.36964 -0.36090 -0.34803 -0.31121 -0.29412 -0.27295 -0.26659 -0.24911 -0.24118 -0.23024 -0.22737 -0.22326</array>
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                  <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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O N C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.821773 -0.519231 -0.519231 0.086690 -0.188798 0.429081 0.399599 -0.397118 -0.268589 -0.365080 -0.291495 -0.225033 -0.220216 -0.147918 -0.352696 0.276075 0.240989 0.252214 0.246991 0.238934 0.240392 0.262668</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">-5.18367823e-01 -3.58560019e+00 1.46261881e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3176 -9.1137 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.2084</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.5715 -101.1536 -104.8799</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8102 -0.0005 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.2968 -9.2852 -13.0116 -7.8102 -0.0005 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.1250 -135.2671 -0.0972 -9.8493 -41.2129 -0.0195 3.5269 -30.9969 -0.0293 -0.0022</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2001.7482 -1571.3332 -254.6508 -56.1827 0.0115 -13.0420 -0.0274 0.0234 -0.0021 -592.2061 -501.0069 -360.6231 -0.0105 0.0027 5.9025</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">-1025.5714161</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.224E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.342E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.5771221,-6.9033429,-9.6737792,-5.8067139,-0.0003644,-0.0022611</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H7N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5183678 -3.5856002 0.0001463</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="0.05583503"
                        y3="1.89461734"
                        z3="0.0002553">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000682261 -0.000987855 0.000000914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000039570 0.000431995 0.000512250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039677 0.000432229 -0.000512877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000718865 0.000269824 -0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.001304750 0.000720729 0.000000091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000256029 -0.000644025 -0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000213820 -0.000303509 -0.000001166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000643429 -0.000294181 -0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000497194 0.000038191 -0.000000165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000691 0.000397512 0.000000384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000185975 0.000209176 0.000001938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000057766 0.000317216 0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000135847 -0.000423200 -0.000000311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000240720 -0.000197180 -0.000002791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000083930 0.000340885 0.000007845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020315 0.000080251 0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000085849 -0.000168971 -0.000000006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014621 -0.000144873 0.000000007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000103001 0.000044541 -0.000000015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000043277 -0.000051092 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000094156 -0.000027520 -0.000000884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013071 -0.000040143 -0.000002262</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.03783774"
                        y3="2.71555652"
                        z3="1.40902172"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.03779507"
                        y3="2.71546124"
                        z3="-1.40856473"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.68606695"
                        y3="0.70319084"
                        z3="0.00024898"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3046951"
                        y3="0.55263598"
                        z3="0.00032017"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.74902709"
                        y3="-0.74723644"
                        z3="0.00035546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.72835478"
                        y3="-0.79287858"
                        z3="0.00033411"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.38474139"
                        y3="0.46090863"
                        z3="0.0002816"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.67419957"
                        y3="0.81944959"
                        z3="0.00033271"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.63986405"
                        y3="-1.84682826"
                        z3="0.0004053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.58452149"
                        y3="-1.92056713"
                        z3="0.00035742"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.55205502"
                        y3="-0.29423559"
                        z3="0.0003852"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03317135"
                        y3="-1.61186373"
                        z3="0.00042292"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.98408276"
                        y3="-1.7139002"
                        z3="0.00033762"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.50439988"
                        y3="-0.39812698"
                        z3="0.00025317"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.05706166"
                        y3="1.84432103"
                        z3="0.00030111"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25816725"
                        y3="-2.87322913"
                        z3="0.00043331"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.17527937"
                        y3="-2.93581424"
                        z3="0.00040825"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.63462699"
                        y3="-0.13277262"
                        z3="0.0003976"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.72249854"
                        y3="-2.46249547"
                        z3="0.00046401"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.67061623"
                        y3="-2.56520994"
                        z3="0.0003825"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.58093595"
                        y3="-0.20388185"
                        z3="0.00026629"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7NO2S/c13-15(14)10-6-2-1-4-8(10)9-5-3-7-12-11(9)15/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,10,11,9,15,6,7,5,8,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:22SO1O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;s1;s5;s6;s1s4s7;s5;s6;s7;s9;s10s12;s11;s4s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289922</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H7NO2S)]</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="0.05584"
                        y3="1.89462"
                        z3="0.00026"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.03784"
                        y3="2.71556"
                        z3="1.40902"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0378"
                        y3="2.71546"
                        z3="-1.40857"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.68607"
                        y3="0.70319"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3047"
                        y3="0.55264"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.74903"
                        y3="-0.74724"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.72836"
                        y3="-0.79288"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.38474"
                        y3="0.46091"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6742"
                        y3="0.81945"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.63986"
                        y3="-1.84683"
                        z3="0.00041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.58452"
                        y3="-1.92057"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.55206"
                        y3="-0.29424"
                        z3="0.00039"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03317"
                        y3="-1.61186"
                        z3="0.00042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.98408"
                        y3="-1.7139"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5044"
                        y3="-0.39813"
                        z3="0.00025"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.05706"
                        y3="1.84432"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.25817"
                        y3="-2.87323"
                        z3="0.00043"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.17528"
                        y3="-2.93581"
                        z3="0.00041"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.63463"
                        y3="-0.13277"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.7225"
                        y3="-2.4625"
                        z3="0.00046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.67062"
                        y3="-2.56521"
                        z3="0.00038"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.58094"
                        y3="-0.20388"
                        z3="0.00027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C11H7NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</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/C11H7NO2S/c13-15(14)10-6-2-1-4-8(10)9-5-3-7-12-11(9)15/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,10,11,9,15,6,7,5,8,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:22SO1O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;s1;s5;s6;s1s4s7;s5;s6;s7;s9;s10s12;s11;s4s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7481.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=000289922-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">000289922</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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 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="22">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.001327 0.000338 0.008772 0.003426</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.923418e-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">1035.6949428260</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="0.055835"
                                 y3="1.894617"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.037838"
                                 y3="2.715557"
                                 z3="1.409022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.037795"
                                 y3="2.715461"
                                 z3="-1.408565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.686067"
                                 y3="0.703191"
                                 z3="0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.304695"
                                 y3="0.552636"
                                 z3="0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.749027"
                                 y3="-0.747236"
                                 z3="0.000355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.728355"
                                 y3="-0.792879"
                                 z3="0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.384741"
                                 y3="0.460909"
                                 z3="0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6742"
                                 y3="0.81945"
                                 z3="0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.639864"
                                 y3="-1.846828"
                                 z3="0.000405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.584521"
                                 y3="-1.920567"
                                 z3="0.000357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.552055"
                                 y3="-0.294236"
                                 z3="0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.033171"
                                 y3="-1.611864"
                                 z3="0.000423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.984083"
                                 y3="-1.7139"
                                 z3="0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5044"
                                 y3="-0.398127"
                                 z3="0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.057062"
                                 y3="1.844321"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.258167"
                                 y3="-2.873229"
                                 z3="0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.175279"
                                 y3="-2.935814"
                                 z3="0.000408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.634627"
                                 y3="-0.132773"
                                 z3="0.000398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.722499"
                                 y3="-2.462495"
                                 z3="0.000464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.670616"
                                 y3="-2.56521"
                                 z3="0.000382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.580936"
                                 y3="-0.203882"
                                 z3="0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C11H7NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7NO2S/c13-15(14)10-6-2-1-4-8(10)9-5-3-7-12-11(9)15/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,10,11,9,15,6,7,5,8,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:22SO1O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;s1;s5;s6;s1s4s7;s5;s6;s7;s9;s10s12;s11;s4s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.630611 0.000000 1.630609 2.817587 0.000000 2.887493 3.612115 3.612109 0.000000 1.911009 2.909478 2.909476 3.993601 0.000000 2.761737 3.820266 3.820264 3.728754 1.413660 0.000000 2.770364 3.843220 3.843217 2.463912 2.437971 1.478087 0.000000 1.954868 2.980291 2.980288 1.323688 2.691000 2.452056 1.415213 0.000000 2.934123 3.596495 3.596494 5.361528 1.395254 2.482095 3.765234 4.074746 0.000000 4.107774 5.061052 5.061049 5.021581 2.422760 1.415165 2.592155 3.804456 2.859876 0.000000 4.110050 5.086277 5.086274 2.845612 3.803196 2.611925 1.415874 2.389841 5.064030 3.225228 0.000000 4.219946 4.891875 4.891875 6.317359 2.401628 2.839397 4.309357 4.994217 1.418071 2.463131 5.387891 0.000000 4.673047 5.490157 5.490157 6.170021 2.769962 2.442314 3.849651 4.879993 2.457671 1.412980 4.627999 1.416116 0.000000 4.647153 5.503166 5.503168 2.435394 4.850856 3.856235 2.436512 2.699572 6.199518 4.625857 1.414739 6.688538 6.018119 0.000000 4.141168 4.867927 4.867910 1.372068 4.902178 4.267730 2.803971 2.287115 6.297427 5.344360 2.450257 7.057220 6.649285 1.414916 0.000000 3.113303 3.510264 3.510260 5.855400 2.176980 3.470330 4.613481 4.652251 1.094049 3.953863 5.976510 2.195095 3.456268 7.011160 6.934072 0.000000 4.945600 5.907477 5.907474 5.324262 3.426181 2.186108 2.876478 4.254579 3.954874 1.095076 2.998073 3.451540 2.177540 4.397810 5.367325 5.048891 0.000000 4.958449 5.934304 5.934306 3.940157 4.280135 2.914246 2.189044 3.403175 5.377778 3.018430 1.094626 5.415314 4.411790 2.182853 3.444512 6.384544 2.434251 0.000000 5.109867 5.650587 5.650588 7.368270 3.399740 3.933885 5.403454 6.048574 2.179450 3.450593 6.471013 1.094547 2.179993 7.781048 8.143351 2.529350 4.348630 6.450740 0.000000 5.767169 6.552587 6.552587 7.147817 3.864815 3.432732 4.753706 5.884742 3.445300 2.171731 5.334618 2.174948 1.094873 6.748232 7.515962 4.357920 2.498326 4.920596 2.501916 0.000000 5.740793 6.562609 6.562622 3.413471 5.871515 4.778941 3.434830 3.792443 7.191148 5.358850 2.183428 7.571281 6.771235 1.093644 2.173448 8.043980 4.938398 2.522708 8.654121 7.393828 0.000000 4.988009 5.580991 5.580994 2.100788 5.934052 5.357587 3.897345 3.264599 7.326951 6.434099 3.453333 8.133493 7.743193 2.197747 1.093920 7.907854 6.420322 4.366000 9.215837 8.605136 2.530722 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H7NO2S</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="0.007259"
                                 y3="1.677549"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.054136"
                                 y3="2.497347"
                                 z3="-1.408711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.054175"
                                 y3="2.497249"
                                 z3="1.408876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.663273"
                                 y3="0.579425"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.319719"
                                 y3="0.288519"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.718649"
                                 y3="-0.990993"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.759424"
                                 y3="-0.984615"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.371279"
                                 y3="0.291496"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.697765"
                                 y3="0.506971"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.570237"
                                 y3="-2.121254"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.654745"
                                 y3="-2.081474"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.535883"
                                 y3="-0.636918"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.97095"
                                 y3="-1.93547"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.046167"
                                 y3="-1.825681"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.519857"
                                 y3="-0.492412"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.116458"
                                 y3="1.517734"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.152655"
                                 y3="-3.133587"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.281486"
                                 y3="-3.110494"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.623467"
                                 y3="-0.513654"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.629916"
                                 y3="-2.809833"
                                 z3="-0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.762235"
                                 y3="-2.652303"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.58889"
                                 y3="-0.260402"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C11H7NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7NO2S/c13-15(14)10-6-2-1-4-8(10)9-5-3-7-12-11(9)15/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,10,11,9,15,6,7,5,8,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:22SO1O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;s1;s5;s6;s1s4s7;s5;s6;s7;s9;s10s12;s11;s4s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8129222 0.5219047 0.3454314</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= 5886 NPrTT= 30225 LenC2= 5412 LenP2D= 18343.</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= 172 RedAO= T EigKep= 6.86D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 22 MxSgA2= 22.</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">-1025.04822958195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.90322689338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.145002688575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.86032135854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.957094465161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.23244656966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.372125211117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.52336364931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290917079650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.56572184790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042358198589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.56925552477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003533676870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57132501775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002069492983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57140411733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079099579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141144997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007332642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57141138909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142248733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011098238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142110637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001380959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142270912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001602747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142270599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142277648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142278125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142278174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142278177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.57142278178</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">-1025.57142278</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.021567804856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.478515460949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.395681290486e+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=113383343.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109690 IEndB=      109690 NGot=   939524096 MDV=   828729526</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729526 LenY=   828699501</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=  14878 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523700 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=113280408.</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= 14878 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 9.41D-15 1.45D-09 XBig12= 6.16D+02 1.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 9.41D-15 1.45D-09 XBig12= 2.65D+02 5.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 9.41D-15 1.45D-09 XBig12= 1.28D+00 2.92D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 9.41D-15 1.45D-09 XBig12= 2.77D-03 1.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 9.41D-15 1.45D-09 XBig12= 1.32D-06 1.33D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 9.41D-15 1.45D-09 XBig12= 1.38D-10 2.43D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.41D-15 1.45D-09 XBig12= 2.48D-14 1.92D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 345 with 69 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 156.18 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">221.661 3.247 168.685 -0.002 0.003 78.194</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">453.425 7.361 393.717 -0.004 0.007 198.427</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">PT1064.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T00:32:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-88.28838 -18.75976 -18.75976 -14.04624 -9.99456 -9.97620 -9.97484 -9.96720 -9.96640 -9.96476 -9.95569 -9.94985 -9.94982 -9.94610 -9.94574 -7.88051 -5.90014 -5.89904 -5.89717 -0.96383 -0.91686 -0.86917 -0.83473 -0.78438 -0.75891 -0.72498 -0.70498 -0.66289 -0.62846 -0.58984 -0.57539 -0.56957 -0.50694 -0.49545 -0.48532 -0.45233 -0.44446 -0.43112 -0.42363 -0.41987 -0.41694 -0.39780 -0.38608 -0.38116 -0.36963 -0.36090 -0.34802 -0.31121 -0.29412 -0.27294 -0.26659 -0.24911 -0.24118 -0.23024 -0.22737 -0.22327</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11761 -0.10561 -0.07642 -0.07545 -0.04817 -0.03875 -0.00208 0.01378 0.06329 0.07665 0.08092 0.09071 0.10038 0.10596 0.10942 0.11866 0.13717 0.16144 0.16773 0.17786 0.18824 0.20429 0.20663 0.22750 0.22780 0.23932 0.25029 0.25333 0.25976 0.28475 0.29265 0.30202 0.31262 0.31422 0.31640 0.33241 0.33398 0.34109 0.34361 0.35683 0.36125 0.36468 0.38056 0.38448 0.39402 0.39869 0.41690 0.41715 0.43047 0.44469 0.45610 0.48448 0.48646 0.51148 0.52813 0.54596 0.54673 0.55863 0.57827 0.58499 0.59206 0.61666 0.62280 0.62704 0.64186 0.66049 0.66870 0.72350 0.73085 0.73650 0.74843 0.77414 0.77845 0.79620 0.85523 0.86228 0.88129 0.91747 0.92902 0.94319 0.96337 0.97066 0.98551 1.08602 1.09177 1.11974 1.13151 1.13946 1.15471 1.19305 1.22116 1.27175 1.32609 1.37963 1.41760 1.45041 1.46426 5.06868 5.10121 5.15568 7.52237 22.24153 22.40699 22.46283 22.53451 22.54366 22.58236 22.61476 22.64954 22.66478 22.71008 22.75908 31.49587 41.40547 41.43287 191.79141</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O N C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.821764 -0.519224 -0.519224 0.086699 -0.188814 0.429170 0.399542 -0.397167 -0.268600 -0.365026 -0.291527 -0.225042 -0.220230 -0.147884 -0.352710 0.276078 0.240976 0.252230 0.246991 0.238936 0.240392 0.262670</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.821764 -0.519224 -0.519224 0.086699 -0.188814 0.429170 0.399542 -0.397167 0.007478 -0.124050 -0.039297 0.021949 0.018706 0.092508 -0.090040</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">3.91850439e-01 -3.60159280e+00 -1.45220757e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.21660807e+02 3.24701139e+00 1.68685090e+02 -2.18233459e-03 3.18955204e-03 7.81941362e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.5573 -7.8125 -2.8701 -0.0024 -0.0004 0.0007 66.8262 89.1877 102.1802</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">66.8155 89.1782 102.1628 145.3134 163.6054 176.3626 278.0969 281.9457 288.7467 363.3047 420.2392 427.6474 433.2060 445.9452 481.0039 508.0261 567.7465 599.4328 654.4068 667.5188 726.0204 749.2359 750.5364 776.8513 812.8511 824.5204 875.2970 931.9431 936.7946 955.6761 971.5021 988.9115 997.5224 1009.0788 1028.5576 1033.1321 1075.7288 1109.2275 1125.7559 1177.0261 1214.8246 1262.6302 1304.5918 1343.8665 1369.5146 1404.8228 1429.3933 1440.4840 1462.7578 1550.1287 1572.3377 1588.0289 1609.4463 3139.0997 3148.8159 3151.9465 3161.7589 3163.1505 3177.1747 3182.4562</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.3693 6.6166 6.4005 5.1129 10.5268 6.0872 8.5738 6.5437 4.7330 7.9529 3.3704 12.4212 13.5385 3.9299 6.7603 4.0124 3.5755 7.7739 7.0723 7.8591 3.6207 2.2266 6.8730 1.4831 17.2364 1.5980 1.3950 10.5516 1.5027 1.4100 7.6486 1.4056 1.3490 6.3727 2.7502 3.1242 2.2582 1.8386 1.4001 1.0790 1.6662 1.5373 1.8572 5.6953 2.2978 6.0548 2.3726 2.3267 2.9319 5.4982 7.2668 6.8703 7.5064 1.0871 1.0887 1.0897 1.0920 1.0946 1.1005 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0168 0.0310 0.0394 0.0636 0.1660 0.1116 0.3907 0.3065 0.2325 0.6185 0.3507 1.3384 1.4970 0.4605 0.9215 0.6101 0.6790 1.6458 1.7845 2.0632 1.1245 0.7364 2.2811 0.5274 6.7099 0.6401 0.6297 5.3994 0.7770 0.7588 4.2533 0.8099 0.7909 3.8232 1.7142 1.9647 1.5397 1.3329 1.0454 0.8808 1.4487 1.4440 1.8624 6.0601 2.5392 7.0403 2.8561 2.8445 3.6960 7.7841 10.5848 10.2080 11.4561 6.3112 6.3602 6.3783 6.4320 6.4531 6.5454 6.5644</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.6186 0.8735 0.1395 0.8434 8.9412 2.4412 6.9964 7.1612 1.4613 1.8377 3.5696 21.1606 32.5148 0.8710 28.4003 14.3851 3.1162 0.2003 0.3516 6.5755 0.3047 12.5164 6.7963 107.5444 87.9431 24.6362 0.1785 75.0566 5.4214 0.4276 0.7426 0.3085 0.0539 0.2767 2.1561 1.9081 0.7595 12.6676 0.5309 1.1175 5.5832 5.5564 0.7200 22.4297 29.7416 31.0943 16.7689 9.1208 2.7396 7.3911 15.2921 1.7518 1.5874 2.1306 1.5989 6.4478 2.5915 7.1566 21.4757 20.6559</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 0.00 0.14 0.20 0.12 -0.14 -0.20 0.12 0.00 0.00 -0.25 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.00 0.24 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.15 0.00 0.00 -0.34 0.00 0.00 0.24 0.00 0.00 0.43 0.00 0.00 -0.31 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 -0.28 0.00 0.00 -0.02 0.32 -0.05 -0.04 -0.32 0.05 -0.04 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 -0.24 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.12 0.00 0.00 0.34 0.00 0.00 -0.42 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 -0.32 0.00 0.00 0.31 0.00 0.00 0.20 0.00 0.00 -0.11 -0.04 0.24 0.03 0.04 -0.24 0.03 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 0.00 0.20 0.00 0.00 0.16 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.43 0.00 0.00 0.37 0.00 0.00 0.30 0.00 0.00 0.39 0.00 0.00 -0.01 0.21 0.00 -0.01 -0.21 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 -0.34 0.00 0.00 0.32 0.00 0.00 -0.40 0.00 0.00 -0.23 0.00 0.00 0.24 0.00 0.00 -0.28 0.00 0.00 0.33 0.06 0.07 0.00 0.42 0.09 0.02 0.42 0.09 -0.02 -0.19 -0.18 0.00 -0.12 0.03 0.00 -0.10 0.03 0.00 -0.09 0.01 0.00 -0.17 -0.02 0.00 -0.13 0.07 0.00 -0.08 0.05 0.00 0.00 -0.07 0.00 -0.11 0.09 0.00 -0.09 0.08 0.00 -0.02 -0.21 0.00 -0.12 -0.25 0.00 -0.17 0.09 0.00 -0.06 0.04 0.00 0.11 -0.03 0.00 -0.11 0.11 0.00 -0.07 0.10 0.00 0.05 -0.27 0.00 -0.14 -0.33 0.00 -0.01 0.14 0.00 -0.10 0.19 0.03 -0.10 0.19 -0.03 -0.04 -0.09 0.00 0.08 0.04 0.00 0.01 0.08 0.00 0.04 0.07 0.00 -0.02 0.04 0.00 0.12 -0.14 0.00 -0.13 -0.02 0.00 0.15 -0.01 0.00 -0.01 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                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7NO2S/c13-15(14)10-6-2-1-4-8(10)9-5-3-7-12-11(9)15/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,10,11,9,15,6,7,5,8,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,14.1/rA:22SO1O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;s1;s5;s6;s1s4s7;s5;s6;s7;s9;s10s12;s11;s4s14;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
