<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265172</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-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="-0.39674"
                        y3="0.31261"
                        z3="0.86519"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.04249"
                        y3="1.65146"
                        z3="1.28418"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.09636"
                        y3="-0.82114"
                        z3="1.73132"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.7147"
                        y3="-1.46191"
                        z3="-2.20379"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.39793"
                        y3="-0.00939"
                        z3="-0.70686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.88665"
                        y3="0.17117"
                        z3="-0.61522"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.08157"
                        y3="0.28173"
                        z3="0.47218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03969"
                        y3="-1.38735"
                        z3="-1.2612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.54972"
                        y3="0.84491"
                        z3="-1.65479"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6262"
                        y3="-0.32983"
                        z3="0.46757"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.79311"
                        y3="-0.92141"
                        z3="0.51238"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.73778"
                        y3="1.47307"
                        z3="0.14495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6307"
                        y3="-2.5801"
                        z3="-0.59235"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.93487"
                        y3="1.02052"
                        z3="-1.60516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.01074"
                        y3="-0.14767"
                        z3="0.51052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.15576"
                        y3="-0.93904"
                        z3="0.20083"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.09992"
                        y3="1.45847"
                        z3="-0.16711"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.66906"
                        y3="0.52562"
                        z3="-0.52314"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.80688"
                        y3="0.25079"
                        z3="-0.14287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.00208"
                        y3="0.74036"
                        z3="-1.45196"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.98856"
                        y3="1.23455"
                        z3="-2.50246"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.13144"
                        y3="-0.8577"
                        z3="1.29067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.28937"
                        y3="-1.85139"
                        z3="0.79603"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.18933"
                        y3="2.42186"
                        z3="0.14467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.71702"
                        y3="-2.64286"
                        z3="-0.76438"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.50026"
                        y3="-2.55312"
                        z3="0.50932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.1875"
                        y3="-3.51544"
                        z3="-0.9620"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.44225"
                        y3="1.54722"
                        z3="-2.41246"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.57739"
                        y3="-0.53043"
                        z3="1.35919"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.70817"
                        y3="-1.87749"
                        z3="0.22525"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.61014"
                        y3="2.38538"
                        z3="-0.42539"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.74728"
                        y3="0.66728"
                        z3="-0.48357"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.86953"
                        y3="0.23759"
                        z3="-0.38974"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C15H14O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</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/C15H14O3S/c1-12(16)15(13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-11,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,19,14,15,16,17,9,10,11,12,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:33SO1O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s4s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14s15;s16s17;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/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-4037.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=000265172.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">000265172</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 5 7 8 6 8 20 9 10 11 12 13 14 21 15 22 16 23 17 24 25 26 27 18 28 18 29 19 30 19 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4469 1.458 1.7907 1.7303 1.2096 1.5024 1.5279 1.1287 1.4051 1.4037 1.3984 1.3989 1.4897 1.3971 1.0887 1.3971 1.0959 1.3979 1.095 1.3975 1.0959 1.1016 1.1097 1.0991 1.3981 1.0893 1.3983 1.0899 1.3992 1.0892 1.3996 1.0891 1.0882 1.091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 2 3 3 5 1 1 1 6 6 8 5 5 9 1 1 11 4 4 5 6 6 14 6 6 15 7 7 16 7 7 17 8 8 8 25 25 26 9 9 18 10 10 18 11 11 19 12 12 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 5 7 5 7 7 6 8 20 8 20 20 9 10 10 11 12 12 5 13 13 14 21 21 15 22 22 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 18 29 29 19 30 30 19 31 31 15 32 32 17 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">119.8056 108.1776 108.7042 106.8733 108.7625 103.2682 111.3816 112.1263 107.7248 111.2756 107.9354 106.1006 118.6921 121.7495 119.5526 120.284 119.6482 120.0496 118.9834 123.2258 117.7855 120.1226 120.2933 119.5839 119.9534 120.8934 119.1509 120.0291 120.2697 119.699 120.0363 120.172 119.7872 111.5123 112.3109 111.7398 105.8032 107.2554 107.8903 120.2401 119.7518 120.0079 120.4386 119.5637 119.997 119.8435 120.0145 120.142 119.8337 120.0449 120.1212 119.691 120.157 120.1515 120.1954 119.9033 119.9011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 3 3 3 7 7 7 2 2 3 3 5 5 1 1 8 8 20 20 1 1 6 6 20 20 5 5 10 10 5 5 9 9 1 1 12 12 1 1 11 11 4 4 4 5 5 5 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">6 8 20 6 8 20 6 8 20 11 12 11 12 11 12 9 10 9 10 9 10 4 13 4 13 4 13 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 25 26 27 25 26 27 18 28 18 28 18 29 18 29 19 30 19 30 19 31 19 31 15 32 15 32 14 32 14 32 17 33 17 33 16 33 16 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">56.7402 -177.8203 -61.4452 -73.5229 51.9167 168.2918 171.8408 -62.7196 53.6555 -156.6005 21.8477 -24.5925 153.8557 88.6769 -92.8749 -137.0302 43.8484 97.0586 -82.0627 -18.9716 161.9071 106.926 -72.2607 -127.5764 53.2369 -10.4242 170.3891 -179.5071 0.5907 -0.366 179.7318 179.5988 -0.9565 0.4848 179.9296 179.6559 0.1996 1.214 -178.2424 -179.6726 -0.446 -1.2207 178.0059 111.7871 -129.6478 -8.2412 -69.0634 49.5017 170.9083 0.104 -179.7577 -179.9932 0.1451 -0.344 179.3809 -179.7985 -0.0735 -0.3987 179.5603 179.0608 -0.9802 0.4118 -179.7795 -178.8178 0.9909 0.0406 -179.7101 179.902 0.1513 0.0798 179.8305 -179.644 0.1067 -0.4105 179.7772 179.6306 -0.1817 0.4038 -179.7838 -179.4048 0.4076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 54396 LenC2= 9677 LenP2D= 31203.</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= 226 RedAO= T EigKep= 8.74D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 16 out of a maximum of 182</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="93">0.00131 0.00244 0.00597 0.00741 0.00852 0.01634 0.01809 0.02030 0.02078 0.02097 0.02100 0.02103 0.02107 0.02110 0.02112 0.02113 0.02115 0.02116 0.02120 0.02122 0.02133 0.02137 0.02206 0.02950 0.03235 0.05997 0.06901 0.07205 0.07767 0.08493 0.08853 0.09820 0.13085 0.14410 0.15468 0.15880 0.15996 0.15998 0.15999 0.16000 0.16001 0.16005 0.16011 0.16026 0.16146 0.16169 0.16247 0.18945 0.21081 0.21975 0.21995 0.22011 0.22047 0.23019 0.23667 0.23873 0.24752 0.24979 0.25607 0.26892 0.28398 0.31353 0.32366 0.32643 0.33298 0.33592 0.33808 0.34137 0.34233 0.34431 0.34703 0.34832 0.34897 0.34908 0.34931 0.34966 0.35050 0.37199 0.41397 0.41683 0.41920 0.42237 0.43339 0.45394 0.45570 0.45763 0.45877 0.46011 0.46057 0.46165 0.47977 0.94691 0.97403</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.76386442D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00072606 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">3.08622 3.10362 4.02617 3.57676 2.39324 2.81394 2.88066 2.08278 2.68849 2.69108 2.65286 2.65454 2.85709 2.66499 2.07219 2.66231 2.06828 2.67232 2.06758 2.67233 2.06922 2.08598 2.09505 2.07971 2.67138 2.06966 2.67476 2.06982 2.67377 2.06873 2.67461 2.06913 2.07021 2.06995 2.10972 1.85758 1.87660 1.86209 1.88590 1.85785 1.85264 1.80545 1.71119 2.15971 1.97821 1.89172 2.05888 2.15074 2.07318 2.06745 2.04667 2.16844 2.05146 2.13214 2.09894 2.10779 2.08399 2.09138 2.09934 2.09541 2.08745 2.04831 2.10858 2.12616 2.04948 2.10352 2.12964 1.94962 1.89309 1.91041 1.87987 1.91879 1.91142 2.09366 2.09232 2.09714 2.10208 2.08763 2.09338 2.09826 2.08650 2.09843 2.09655 2.08825 2.09837 2.08974 2.09683 2.09651 2.10524 2.08894 2.08898 0.74222 3.03889 -1.30379 -1.53225 0.76442 2.70492 2.74023 -1.24629 0.69421 -2.72532 0.37977 -0.42171 2.68338 1.57284 -1.60526 -2.03072 1.08056 2.17587 -0.99604 -0.17235 2.93892 1.58854 -1.51552 -2.59611 0.58302 -0.21544 2.96368 -3.13312 -0.00015 0.03741 -3.11280 -3.13596 -0.04209 -0.02492 3.06895 3.11543 -0.00839 0.01309 -3.11073 -3.11545 -0.00845 -0.01268 3.09432 2.22875 -1.98518 0.09946 -0.95216 1.11710 -3.08144 -0.02260 3.13102 3.12765 -0.00192 -0.00222 3.12483 -3.09631 0.03074 -0.00214 3.13823 3.12149 -0.02133 0.00131 3.13559 -3.10514 0.02914 -0.00513 -3.13073 3.12441 -0.00119 0.01749 -3.14009 -3.10950 0.01610 -0.00846 3.14152 3.13436 0.00116 0.00889 -3.14110 -3.12534 0.00786</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="172">0.00000 -0.00003 -0.00015 -0.00005 0.00002 -0.00002 0.00008 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00003 0.00001 0.00007 -0.00008 0.00000 0.00004 0.00011 -0.00012 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00009 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00022 -0.00033 -0.00035 -0.00020 -0.00031 -0.00032 -0.00025 -0.00036 -0.00038 -0.00067 -0.00068 -0.00072 -0.00073 -0.00071 -0.00072 -0.00024 -0.00021 -0.00022 -0.00019 -0.00007 -0.00004 0.00012 0.00001 0.00008 -0.00002 -0.00001 -0.00011 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00005 0.00003 0.00008 0.00004 0.00001 0.00006 0.00002 -0.00001 0.00005 -0.00003 0.00004 -0.00014 -0.00017 -0.00010 -0.00004 -0.00007 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00007 -0.00003 -0.00006 -0.00006 -0.00002 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">0.00002 0.00000 -0.00014 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00009 0.00004 0.00005 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00004 0.00007 0.00008 0.00008 0.00005 0.00005 0.00006 -0.00013 -0.00013 -0.00012 -0.00012 -0.00019 -0.00018 0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00012 -0.00011 -0.00011 -0.00010 -0.00016 -0.00015 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00003 -0.00003 -0.00007 -0.00007 -0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00008 0.00006 0.00007 0.00007 0.00005 0.00006 0.00001 0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00008 0.00002 0.00006 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00002 -0.00003 -0.00029 -0.00009 0.00002 0.00000 0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00011 -0.00005 -0.00008 0.00011 -0.00002 0.00000 0.00005 0.00015 -0.00011 0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00029 -0.00030 -0.00013 -0.00023 -0.00024 -0.00021 -0.00031 -0.00032 -0.00080 -0.00081 -0.00084 -0.00086 -0.00089 -0.00090 -0.00023 -0.00023 -0.00022 -0.00022 -0.00003 -0.00003 0.00000 -0.00009 -0.00003 -0.00012 -0.00017 -0.00026 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00006 0.00001 0.00005 -0.00007 -0.00011 -0.00003 0.00003 -0.00002 0.00006 0.00004 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00004 -0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">3.08624 3.10359 4.02587 3.57667 2.39326 2.81393 2.88072 2.08280 2.68850 2.69104 2.65288 2.65453 2.85708 2.66497 2.07218 2.66232 2.06829 2.67230 2.06758 2.67233 2.06922 2.08599 2.09504 2.07969 2.67139 2.06966 2.67474 2.06982 2.67377 2.06873 2.67459 2.06912 2.07021 2.06995 2.10965 1.85770 1.87655 1.86201 1.88601 1.85783 1.85264 1.80550 1.71134 2.15960 1.97826 1.89166 2.05889 2.15072 2.07318 2.06750 2.04664 2.16841 2.05141 2.13215 2.09899 2.10779 2.08397 2.09140 2.09933 2.09544 2.08743 2.04832 2.10860 2.12613 2.04949 2.10348 2.12967 1.94955 1.89311 1.91041 1.87985 1.91880 1.91148 2.09366 2.09232 2.09714 2.10209 2.08762 2.09338 2.09826 2.08650 2.09843 2.09655 2.08825 2.09836 2.08974 2.09683 2.09651 2.10523 2.08894 2.08898 0.74203 3.03860 -1.30410 -1.53238 0.76419 2.70468 2.74002 -1.24660 0.69389 -2.72611 0.37896 -0.42255 2.68253 1.57194 -1.60616 -2.03094 1.08033 2.17565 -0.99626 -0.17238 2.93890 1.58854 -1.51561 -2.59613 0.58290 -0.21561 2.96342 -3.13315 -0.00014 0.03738 -3.11279 -3.13596 -0.04207 -0.02492 3.06897 3.11541 -0.00840 0.01308 -3.11072 -3.11543 -0.00838 -0.01267 3.09437 2.22868 -1.98529 0.09943 -0.95213 1.11708 -3.08138 -0.02256 3.13103 3.12765 -0.00195 -0.00219 3.12483 -3.09629 0.03072 -0.00214 3.13822 3.12147 -0.02135 0.00132 3.13556 -3.10517 0.02907 -0.00513 -3.13073 3.12443 -0.00117 0.01747 -3.14012 -3.10950 0.01610 -0.00846 3.14153 3.13438 0.00118 0.00888 -3.14111 -3.12532 0.00787</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">0.000023 0.000004 0.003519 0.000726</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.324475e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 5 7 8 6 8 20 9 10 11 12 13 14 21 15 22 16 23 17 24 25 26 27 18 28 18 29 19 30 19 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.6332 1.6424 2.1306 1.8927 1.2664 1.4891 1.5244 1.1022 1.4227 1.4241 1.4038 1.4047 1.5119 1.4103 1.0966 1.4088 1.0945 1.4141 1.0941 1.4141 1.095 1.1039 1.1087 1.1005 1.4136 1.0952 1.4154 1.0953 1.4149 1.0947 1.4153 1.0949 1.0955 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 2 3 3 5 1 1 1 6 6 8 5 5 9 1 1 11 4 4 5 6 6 14 6 6 15 7 7 16 7 7 17 8 8 8 25 25 26 9 9 18 10 10 18 11 11 19 12 12 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 5 7 5 7 7 6 8 20 8 20 20 9 10 10 11 12 12 5 13 13 14 21 21 15 22 22 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 18 29 29 19 30 30 19 31 31 15 32 32 17 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.8783 106.4318 107.5213 106.6899 108.0541 106.447 106.1485 103.4446 98.0437 123.7424 113.3432 108.3876 117.9651 123.2284 118.7843 118.456 117.2657 124.2422 117.5401 122.1627 120.2607 120.7674 119.4036 119.8271 120.2834 120.0584 119.6021 117.3594 120.8125 121.82 117.4265 120.523 122.0196 111.7048 108.4659 109.4586 107.7085 109.9388 109.5164 119.9579 119.8813 120.1573 120.4406 119.6125 119.9416 120.2212 119.5476 120.2311 120.1236 119.6476 120.2275 119.7332 120.1392 120.1212 120.6213 119.6874 119.6896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">2 2 2 3 3 3 7 7 7 2 2 3 3 5 5 1 1 8 8 20 20 1 1 6 6 20 20 5 5 10 10 5 5 9 9 1 1 12 12 1 1 11 11 4 4 4 5 5 5 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">6 8 20 6 8 20 6 8 20 11 12 11 12 11 12 9 10 9 10 9 10 4 13 4 13 4 13 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 25 26 27 25 26 27 18 28 18 28 18 29 18 29 19 30 19 30 19 31 19 31 15 32 15 32 14 32 14 32 17 33 17 33 16 33 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">42.5261 174.1157 -74.7019 -87.7915 43.7981 154.9804 157.0034 -71.407 39.7754 -156.1491 21.7594 -24.162 153.7465 90.1169 -91.9746 -116.3516 61.9113 124.668 -57.0691 -9.875 168.3879 91.0167 -86.8328 -148.7459 33.4045 -12.3439 169.8066 -179.5144 -0.0084 2.1435 -178.3505 -179.6773 -2.4114 -1.4279 175.838 178.5012 -0.4807 0.7502 -178.2317 -178.5023 -0.4841 -0.7268 177.2915 127.6978 -113.7424 5.6987 -54.5547 64.0051 -176.5538 -1.2947 179.3941 179.2014 -0.1099 -0.127 179.0394 -177.4053 1.7611 -0.1229 179.8072 178.8481 -1.2218 0.0753 179.6559 -177.9112 1.6694 -0.2937 -179.3776 179.0156 -0.0683 1.0021 -179.9138 -178.1615 0.9226 -0.485 179.996 179.5855 0.0665 0.5093 -179.9717 -179.0689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.396739"
                                 y3="0.312614"
                                 z3="0.865186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.042488"
                                 y3="1.65146"
                                 z3="1.284182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.096355"
                                 y3="-0.821144"
                                 z3="1.731318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.714695"
                                 y3="-1.461907"
                                 z3="-2.203794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.397934"
                                 y3="-0.009393"
                                 z3="-0.706855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.886645"
                                 y3="0.171173"
                                 z3="-0.615218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.081568"
                                 y3="0.281726"
                                 z3="0.472183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.039689"
                                 y3="-1.387348"
                                 z3="-1.261204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.549718"
                                 y3="0.844908"
                                 z3="-1.654787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.626197"
                                 y3="-0.329831"
                                 z3="0.467566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.793112"
                                 y3="-0.921409"
                                 z3="0.512379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.737782"
                                 y3="1.473072"
                                 z3="0.144952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.630701"
                                 y3="-2.580098"
                                 z3="-0.592345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.934872"
                                 y3="1.020515"
                                 z3="-1.605161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.010738"
                                 y3="-0.147674"
                                 z3="0.510524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.155758"
                                 y3="-0.939035"
                                 z3="0.200828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.099919"
                                 y3="1.458471"
                                 z3="-0.167108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.669058"
                                 y3="0.525615"
                                 z3="-0.523143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.806881"
                                 y3="0.250791"
                                 z3="-0.142873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.002079"
                                 y3="0.740355"
                                 z3="-1.451959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.988558"
                                 y3="1.234546"
                                 z3="-2.502456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.131442"
                                 y3="-0.857698"
                                 z3="1.290671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.289367"
                                 y3="-1.851393"
                                 z3="0.796025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.189332"
                                 y3="2.421861"
                                 z3="0.144674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.717023"
                                 y3="-2.642859"
                                 z3="-0.764384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.500259"
                                 y3="-2.553119"
                                 z3="0.509321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.187504"
                                 y3="-3.515441"
                                 z3="-0.962002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.44225"
                                 y3="1.547219"
                                 z3="-2.412456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.577388"
                                 y3="-0.530427"
                                 z3="1.359188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.708168"
                                 y3="-1.877491"
                                 z3="0.225252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.61014"
                                 y3="2.385375"
                                 z3="-0.425389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.747282"
                                 y3="0.667278"
                                 z3="-0.483569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.869532"
                                 y3="0.237586"
                                 z3="-0.389744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O3S/c1-12(16)15(13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-11,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,19,14,15,16,17,9,10,11,12,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:33SO1O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s4s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14s15;s16s17;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.446914 0.000000 1.458020 2.513285 0.000000 3.559306 4.723441 4.034604 0.000000 1.790672 2.629949 2.616859 2.364015 0.000000 2.724967 3.085535 3.228500 3.457961 1.502419 0.000000 1.730334 2.587153 2.596693 3.474112 2.760944 4.115990 0.000000 2.757150 3.964858 3.048653 1.209599 1.527875 2.501506 3.207829 0.000000 3.913465 4.000949 4.609028 4.034749 2.501715 1.405094 5.127376 3.382029 0.000000 3.115924 3.422609 3.041504 4.424853 2.539114 1.403696 4.747323 3.285881 2.426982 0.000000 2.718435 3.844641 2.961142 3.462593 3.535687 4.936126 1.398372 3.374531 6.030117 5.451686 0.000000 2.710329 2.931600 3.841500 4.268910 3.571553 4.863962 1.398929 4.227721 5.620614 5.668052 2.423139 0.000000 3.398207 4.677673 3.003654 2.378489 2.583760 3.024469 4.084074 1.489738 4.067195 3.188905 3.961586 5.321510 0.000000 5.036526 4.956389 5.547485 5.304645 3.791780 2.428292 6.407708 4.592228 1.397123 2.798618 7.315792 6.913177 4.990767 0.000000 4.445616 4.501563 4.337293 5.605751 3.814903 2.425022 6.107540 4.521619 2.794346 1.397133 6.847704 6.950035 4.307860 2.417963 0.000000 4.017240 4.980292 4.339937 4.230427 4.735423 6.197510 2.422015 4.465456 7.182560 6.814484 1.397919 2.798578 5.121758 8.518200 8.210592 0.000000 4.011504 4.313494 4.982890 4.912885 4.761999 6.139779 2.422223 5.141214 6.841588 6.988667 2.798799 1.397502 6.234551 8.174208 8.295881 2.426217 0.000000 5.256912 5.170359 5.441095 5.979935 4.308420 2.806409 6.827965 5.063123 2.423668 2.426226 7.671386 7.497020 5.094955 1.398112 1.398274 8.974782 8.825641 0.000000 4.524307 5.166991 5.181765 4.891494 5.241743 6.710644 2.794026 5.236736 7.533818 7.480669 2.420470 2.420327 6.146809 8.896573 8.850769 1.399206 1.399598 9.487547 0.000000 2.389807 2.884192 3.547002 2.434949 1.128718 2.139087 2.873021 2.136568 2.557838 3.422845 3.799102 3.254818 3.487049 3.945735 4.550745 4.779086 4.358087 4.763350 5.007941 0.000000 4.228547 4.317128 5.147579 3.829835 2.702157 2.168598 5.130523 3.494728 1.088697 3.416854 6.049937 5.422541 4.477031 2.153854 3.883013 7.055836 6.524841 3.406662 7.260399 2.300841 0.000000 2.818221 3.319923 2.271252 4.547180 2.777550 2.179659 4.440458 3.341860 3.427761 1.095869 4.986084 5.518560 2.960513 3.894340 2.155114 6.381478 6.805852 3.412180 7.171061 3.822300 4.334249 0.000000 2.875717 4.190077 2.597208 3.410309 3.587924 4.849892 2.167545 3.141979 6.057496 5.156143 1.095027 3.417168 3.314420 7.263243 6.532648 2.161035 3.893703 7.470612 3.411537 4.125690 6.221225 4.558032 0.000000 2.860323 2.549693 4.173137 4.772160 3.651033 4.717692 2.167730 4.631965 5.308807 5.555663 3.417194 1.095901 5.789247 6.521623 6.721400 3.894304 2.162330 7.146974 3.412886 3.190452 5.086431 5.544178 4.323767 0.000000 3.982249 5.072837 3.582669 3.062646 2.945921 2.823083 4.950918 2.153274 3.694688 2.773878 4.993479 6.132949 1.101650 4.364180 3.621114 6.190655 7.142441 4.337273 7.163854 3.854858 4.257804 2.753506 4.371779 6.460448 0.000000 3.023850 4.309695 2.202036 3.166678 2.821364 3.257057 3.834522 2.169310 4.519982 3.076421 3.675429 5.179564 1.109690 5.388735 4.255541 4.937502 6.141014 5.284266 6.037632 3.865459 5.062829 2.479056 2.890784 5.667212 1.763772 0.000000 4.281817 5.638715 3.820181 2.563789 3.521612 4.074121 4.650167 2.154101 5.007260 4.258990 4.217449 5.887946 1.099062 5.918726 5.303518 5.182081 6.614654 6.050377 6.308673 4.287918 5.308406 3.989615 3.463323 6.490427 1.771971 1.785685 0.000000 5.973525 5.812820 6.586269 5.974317 4.657103 3.413896 7.244502 5.414758 2.156149 3.887916 8.185307 7.622250 5.905544 1.089300 3.406270 9.323972 8.832786 2.159773 9.611356 4.613968 2.475170 4.983634 8.195095 7.161131 5.263056 6.394439 6.770318 0.000000 5.069191 5.109747 4.697539 6.447375 4.691252 3.410369 6.766688 5.309565 3.884204 2.154617 7.429281 7.681152 4.856539 3.406701 1.089873 8.819104 9.032217 2.160277 9.535774 5.518232 4.972873 2.468695 7.015300 7.481948 4.141692 4.629961 5.793903 4.308152 0.000000 4.877960 5.945031 4.965171 4.692633 5.516420 6.956650 3.409138 4.999194 7.976397 7.499792 2.159624 3.887820 5.446618 9.297903 8.893423 1.089244 3.413584 9.709139 2.162139 5.643809 7.872185 6.996811 2.485369 4.983518 6.545857 5.259741 5.297174 10.120093 9.451029 0.000000 4.869771 4.932009 5.942003 5.756631 5.558322 6.866363 3.409494 6.045902 7.426172 7.780378 3.887907 2.159470 7.221510 8.733380 9.033925 3.413255 1.089121 9.464237 2.162168 5.003249 7.012947 7.675370 4.982775 2.487291 8.088946 7.167886 7.623973 9.305735 9.802922 4.313348 0.000000 6.300311 6.133106 6.424112 7.017817 5.396597 3.894608 7.896392 6.115785 3.409944 3.411753 8.743807 8.546382 6.061079 2.160457 2.160545 10.055786 9.884002 1.088210 10.567871 5.826704 4.304150 4.306713 8.518732 8.152490 5.222916 6.236027 6.973892 2.489580 2.489760 10.784003 10.499116 0.000000 5.615331 6.225392 6.240944 5.722884 6.280341 7.759738 3.885040 6.190214 8.535394 8.557707 3.409026 3.408839 7.087554 9.910427 9.928678 2.161072 2.161402 10.543369 1.091030 5.988063 8.197991 8.248577 4.311318 4.312833 8.123616 7.012174 7.148453 10.589587 10.620110 2.490088 2.490047 11.625137 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7931009 0.2260689 0.2148486</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.94894 -9.94766 -9.93827 -9.93773 -9.93292 -9.93264 -9.93103 -9.93075 -9.91542 -9.91260 -9.91149 -9.91026 -9.90783 -9.89559 -7.92373 -5.94372 -5.94039 -5.93862 -1.08924 -0.99951 -0.96732 -0.82233 -0.80637 -0.76732 -0.73707 -0.70911 -0.69019 -0.68337 -0.67590 -0.62781 -0.58001 -0.57162 -0.55646 -0.54651 -0.52831 -0.49407 -0.47983 -0.47122 -0.44735 -0.44320 -0.43161 -0.42652 -0.42037 -0.40673 -0.40292 -0.40034 -0.39601 -0.39262 -0.38244 -0.36859 -0.36092 -0.34768 -0.34583 -0.33635 -0.33406 -0.33038 -0.31859 -0.31175 -0.28037 -0.26938 -0.26700 -0.25884 -0.25552 -0.25075 -0.24186 -0.23686 -0.21089</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.08790 -0.07805 -0.06247 -0.04567 -0.04111 0.03070 0.04043 0.04843 0.06653 0.08250 0.08903 0.09139 0.09867 0.10564 0.11160 0.11611 0.12328 0.12855 0.13299 0.13935 0.14396 0.14925 0.15825 0.16344 0.17231 0.17707 0.18623 0.19626 0.20625 0.21827 0.22393 0.23053 0.23389 0.23857 0.25228 0.26405 0.26917 0.27606 0.28212 0.29213 0.29906 0.30538 0.31724 0.32881 0.33271 0.33545 0.34088 0.34631 0.34665 0.35156 0.36391 0.36855 0.37030 0.37231 0.37770 0.38553 0.39572 0.39704 0.39922 0.40237 0.40741 0.41680 0.42182 0.43693 0.44683 0.45085 0.45956 0.47586 0.48414 0.49123 0.50157 0.53171 0.54135 0.55153 0.55653 0.57696 0.57750 0.59467 0.60290 0.61506 0.61582 0.62344 0.63326 0.64302 0.65798 0.66175 0.68662 0.69593 0.71269 0.71358 0.72900 0.74937 0.75981 0.79854 0.82577 0.83288 0.84684 0.86808 0.87612 0.89078 0.89851 0.90787 0.91665 0.93813 0.95276 0.96190 0.98162 0.99618 1.01310 1.02487 1.03647 1.04300 1.06502 1.08926 1.11325 1.11968 1.14262 1.16748 1.17429 1.19978 1.24254 1.24344 1.31017 1.33178 1.35967 1.40624 1.47328 1.49472 1.53018 1.62221 1.72706 5.09936 5.21376 5.25220 7.46061 22.27045 22.32481 22.46249 22.52615 22.53391 22.55099 22.55767 22.62172 22.63364 22.64273 22.65926 22.67906 22.69284 22.76960 22.78954 41.51501 41.54142 41.56042 191.74011</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.7789 -4.1399 -18.6390 -2.9375 -2.8839 -9.9048</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.7101 -3.7709 37.2698 -15.0758 16.2125 5.5270 36.6802 20.9211 3.9178 -2.8488</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4439.8359 -991.2477 -929.9497 33.9079 287.5305 -48.4155 -66.8943 195.3615 -91.7178 -999.7437 -1057.8791 -344.8112 -94.6389 59.7214 2.7662</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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                                 z3="0.875517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="-0.896718"
                                 y3="-2.031207"
                                 z3="-1.872716">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.991462"
                                 y3="0.012056"
                                 z3="-0.740727">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C"
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.503579"
                                 y3="2.681585"
                                 z3="-0.522681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.719512"
                                 y3="1.236546"
                                 z3="-0.390479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.026268"
                                 y3="0.691583"
                                 z3="-0.392243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O3S/c1-12(16)15(13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-11,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,19,14,15,16,17,9,10,11,12,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:33SO1O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s4s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14s15;s16s17;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.633156 0.000000 1.642365 2.849157 0.000000 3.524929 4.926809 3.925375 0.000000 2.130556 3.029026 3.040804 2.390163 0.000000 2.919135 3.199584 3.666857 3.714554 1.489071 0.000000 1.892740 2.847964 2.864719 3.550201 3.225712 4.428474 0.000000 2.893660 4.237554 3.169835 1.266447 1.524382 2.657587 3.592051 0.000000 3.950421 3.805581 4.969106 4.580318 2.495643 1.422689 5.243574 3.743729 0.000000 3.391531 3.613290 3.565054 4.561590 2.563059 1.424058 5.173465 3.330838 2.450116 0.000000 2.843470 4.097262 3.142229 3.465899 3.965522 5.306337 1.403831 3.779465 6.273258 5.938606 0.000000 2.826970 3.088832 4.094909 4.479474 3.970733 5.035527 1.404720 4.621460 5.523658 5.950045 2.482584 0.000000 3.665763 5.006302 3.263881 2.434809 2.632957 3.198767 4.657431 1.511907 4.449420 3.235280 4.646427 5.850453 0.000000 5.066991 4.661426 5.931567 5.896459 3.803229 2.462837 6.513674 4.971434 1.410251 2.830419 7.578270 6.757481 5.413106 0.000000 4.634975 4.492046 4.809640 5.881691 3.842867 2.456863 6.448947 4.667954 2.819874 1.408834 7.297360 7.100342 4.471698 2.446735 0.000000 4.154577 5.218700 4.530149 4.350750 5.171062 6.560836 2.407318 4.940406 7.403862 7.297938 1.414129 2.845769 5.877343 8.746410 8.650653 0.000000 4.144061 4.479135 5.230228 5.187799 5.175749 6.346530 2.408940 5.605452 6.787317 7.307635 2.847627 1.414137 6.860604 8.053246 8.487139 2.458695 0.000000 5.353547 4.962190 5.869100 6.451256 4.332021 2.844087 7.038732 5.351133 2.445039 2.451291 8.028315 7.462811 5.424162 1.413635 1.415422 9.305857 8.827842 0.000000 4.663925 5.370307 5.403006 5.126799 5.673618 7.001040 2.771570 5.733647 7.621686 7.888106 2.452735 2.451924 6.867029 8.950960 9.171201 1.414897 1.415342 9.655599 0.000000 2.532032 3.207389 3.791484 2.469842 1.102158 2.175475 3.065504 2.144400 2.611673 3.482493 3.927484 3.474230 3.524980 4.019136 4.626957 4.927138 4.578433 4.846388 5.194039 0.000000 4.190065 4.058036 5.435388 4.474404 2.683571 2.181358 5.122384 3.913937 1.096554 3.443731 6.179730 5.193284 4.905714 2.174756 3.916347 7.159809 6.337257 3.437876 7.223311 2.331615 0.000000 3.192054 3.705969 2.864902 4.464679 2.804530 2.187970 4.987437 3.208835 3.445225 1.094489 5.561598 5.960619 2.774875 3.924001 2.169352 6.964430 7.284432 3.438854 7.711039 3.862099 4.352770 0.000000 2.956273 4.425052 2.699820 3.264843 3.959887 5.255494 2.177467 3.462029 6.393668 5.687825 1.094118 3.464269 4.007450 7.655255 7.071622 2.197365 3.941296 7.952017 3.455289 4.188055 6.448821 5.146590 0.000000 2.922974 2.613375 4.394311 4.983762 3.972104 4.766972 2.175920 4.941665 5.041507 5.706769 3.462664 1.094985 6.182762 6.164987 6.708504 3.939888 2.200179 6.919064 3.456774 3.421608 4.689066 5.873888 4.349353 0.000000 4.237283 5.338070 3.926490 3.205674 2.906259 2.957826 5.470417 2.176871 4.086965 2.774627 5.632498 6.570470 1.103852 4.832057 3.792660 6.889933 7.669120 4.711377 7.802353 3.841730 4.686704 2.487874 5.053587 6.754226 0.000000 3.286589 4.624366 2.449276 3.098474 2.923906 3.415337 4.430940 2.139348 4.802759 3.150604 4.395850 5.716898 1.108655 5.702482 4.402785 5.713707 6.773774 5.540788 6.768160 3.916757 5.368348 2.370360 3.650584 6.059821 1.786643 0.000000 4.519178 5.969032 4.004499 2.555070 3.541622 4.238838 5.208986 2.146070 5.414616 4.310747 4.922452 6.439470 1.100533 6.392372 5.493148 6.009250 7.293130 6.427494 7.102953 4.282626 5.775371 3.817657 4.175057 6.904410 1.805053 1.804303 0.000000 5.950797 5.415128 6.938475 6.668227 4.669413 3.452514 7.261223 5.855236 2.174234 3.925612 8.381350 7.338495 6.395644 1.095217 3.441158 9.472047 8.572804 2.180242 9.552768 4.689009 2.501303 5.019039 8.544874 6.657979 5.807871 6.750146 7.335364 0.000000 5.286207 5.148426 5.169245 6.650954 4.729320 3.446716 7.156615 5.398916 3.914917 2.170135 7.926483 7.890175 4.944478 3.439370 1.095301 9.314921 9.284692 2.179606 9.916266 5.598737 5.011273 2.490878 7.600449 7.529996 4.229068 4.720641 5.909626 4.346971 0.000000 5.016935 6.195027 5.130163 4.780417 5.943188 7.363352 3.404677 5.472487 8.278692 8.031739 2.173717 3.940482 6.248662 9.630167 9.413600 1.094724 3.449930 10.142767 2.181762 5.772713 8.060368 7.607505 2.531046 5.034543 7.315517 6.083581 6.199666 10.387223 10.029614 0.000000 5.001742 5.066700 6.197436 6.086251 5.953544 7.025631 3.406983 6.512382 7.286649 8.049014 3.942506 2.174977 7.827122 8.495508 9.147822 3.449996 1.094934 9.357829 2.182298 5.243972 6.735796 8.121829 5.036118 2.536587 8.582106 7.776351 8.290028 8.900843 9.980843 4.353372 0.000000 6.382065 5.872059 6.843991 7.526602 5.427441 3.939594 8.086406 6.423086 3.438496 3.442671 9.096580 8.467697 6.412358 2.180291 2.181707 10.377441 9.836646 1.095510 10.704395 5.918866 4.343426 4.340731 9.014476 7.866774 5.628722 6.506507 7.389735 2.513904 2.511914 11.221882 10.325561 0.000000 5.759256 6.424318 6.459256 5.993135 6.710507 8.054017 3.866940 6.707931 8.626342 8.970419 3.442204 3.441720 7.838847 9.962366 10.254259 2.176450 2.176874 10.711198 1.095371 6.177173 8.164471 8.795563 4.360808 4.363402 8.794087 7.770611 7.993312 10.522153 11.008506 2.508587 2.509124 11.758416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6777378 0.2134624 0.1956994</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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 54396 LenC2= 9552 LenP2D= 30406.</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= 226 RedAO= T EigKep= 1.00D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33.</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">-1201.75187502269</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.65152717970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.100347842990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.19259550713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.541068327433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.21821044498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025614937851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.35343815666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135227711677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36382656628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010388409621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36516747305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001340906769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36546421453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296741482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36547461082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010396286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36547657954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001968721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554362046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067040917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554389747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554386376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554402348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554403896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554403987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554403995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554403996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.36554403999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1202.36554404</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">1.199500618288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.005833085265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.011293409143e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   939524096 MDV=   610349815</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349815 LenY=   610298298</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=  25651 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">-4.84339718e-01 -2.25974344e-01 -7.79737764e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048465619 -0.021386406 -0.097476682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047434216 0.176795900 0.055564416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033464681 -0.138255784 0.110618370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046605882 -0.005536472 -0.061693168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023693819 0.005745474 -0.061518248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002057848 0.003261467 0.003030355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061986812 -0.001139704 -0.013449848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029513083 0.001607358 0.047537284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004012810 0.002124419 -0.003708219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000641866 -0.007141056 0.010714696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008022954 -0.014267322 0.003581347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009660612 0.015244807 -0.001187585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008079099 -0.020301443 0.011722996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005085588 0.004510384 -0.008714319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004705743 -0.003534924 0.007535830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003825368 -0.006113492 0.000320881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003805333 0.005714669 -0.001486531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009980376 0.001415024 0.000447479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010976929 -0.000252793 -0.002703006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302602 -0.009418620 0.013769431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003594203 0.002045366 -0.003525527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000506937 0.001606613 -0.001243487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001163687 0.000065838 0.001000404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001442908 -0.000577320 0.000803881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502187 0.001802901 -0.000958338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000240981 0.003612313 -0.003449100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002793872 0.000730789 -0.004318007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001929632 0.002061067 -0.003213476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001941144 -0.001294353 0.003010014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001276347 -0.003263306 0.000321397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001264005 0.003410289 -0.000735913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004988376 0.000771013 0.000008445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003016386 -0.000042697 -0.000605773</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.176795900</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032001416</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">-1202.45226693993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229251733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025577402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229075244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001764895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229263190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001879469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229271086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229273817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229274306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229274322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229274323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45229274323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1202.45229274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197380787500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.862050148356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.941304598363e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   939524096 MDV=   610349815</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349815 LenY=   610298298</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=  25651 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="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-88.279022 -18.771155 -18.765953 -18.764842 -10.009087 -9.964073 -9.964048 -9.940069 -9.938920 -9.938321 -9.934136 -9.933227 -9.932904 -9.925450 -9.923243 -9.921669 -9.921380 -9.920633 -9.901864 -7.871658 -5.891961 -5.889844 -5.887845 -0.966777 -0.960060 -0.874928 -0.808631 -0.798833 -0.740656 -0.717572 -0.704977 -0.692417 -0.682884 -0.658535 -0.622792 -0.575554 -0.564074 -0.555628 -0.550076 -0.503046 -0.492211 -0.472073 -0.450358 -0.438392 -0.433921 -0.428177 -0.427341 -0.413593 -0.404652 -0.401019 -0.398371 -0.390027 -0.387319 -0.384067 -0.361709 -0.353270 -0.349289 -0.343567 -0.337400 -0.331949 -0.325493 -0.322717 -0.314497 -0.263002 -0.256988 -0.253755 -0.247360 -0.241885 -0.239037 -0.238471 -0.229310 -0.211077 -0.128526 -0.081043 -0.064184 -0.063609 -0.052840 -0.039842 -0.009931 -0.004737 0.011165 0.075805 0.079030 0.083704 0.091822 0.100834 0.101607 0.115261 0.121149 0.124548 0.126513 0.130929 0.139269 0.142641 0.148093 0.151609 0.155599 0.167067 0.186570 0.195733 0.201927 0.209192 0.215872 0.225839 0.232573 0.236884 0.250494 0.257001 0.262763 0.268481 0.275773 0.280894 0.298929 0.308341 0.311290 0.316363 0.321836 0.325897 0.330563 0.335807 0.339663 0.346738 0.353215 0.359045 0.363194 0.363880 0.367750 0.378697 0.384564 0.387317 0.392025 0.394330 0.403254 0.408076 0.412570 0.428064 0.432629 0.443482 0.445237 0.451327 0.468082 0.473116 0.477363 0.503917 0.516082 0.532676 0.543365 0.556068 0.570528 0.575717 0.590113 0.596794 0.603936 0.607905 0.614529 0.623576 0.644956 0.655209 0.669478 0.678463 0.699366 0.703074 0.720310 0.738438 0.751873 0.777948 0.794385 0.809119 0.827189 0.834168 0.860513 0.874638 0.891954 0.900300 0.912383 0.919496 0.935764 0.962184 0.967131 0.975007 0.981705 1.011868 1.028343 1.036634 1.043004 1.084586 1.105619 1.107151 1.119347 1.145557 1.148505 1.174686 1.201519 1.232353 1.273963 1.292312 1.317304 1.364705 1.414988 1.465234 1.492140 1.529609 1.703515 5.100969 5.174105 5.206481 7.410424 22.256538 22.301147 22.440134 22.507151 22.530051 22.534729 22.538456 22.605940 22.610895 22.625445 22.648763 22.656480 22.671822 22.747083 22.761717 41.419192 41.445838 41.542111 191.652286</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">121.097782 29.116872 29.118958 29.119392 15.957277 15.953514 15.954458 15.955278 15.954726 15.954817 15.956092 15.956073 15.956108 15.954704 15.955990 15.955697 15.954363 15.955515 15.954122 18.404978 17.466558 17.472347 17.476426 2.587121 2.636528 2.851552 1.541317 1.500126 1.633854 1.773900 1.628526 1.586920 1.603692 1.787286 2.168090 1.491008 1.443244 1.546354 1.813052 1.354981 1.266640 1.207691 1.430457 1.415949 1.481511 1.592476 1.577918 1.414729 1.294007 1.332144 1.409731 2.004886 1.570829 1.487257 1.802524 1.017064 1.279472 1.427192 1.146805 1.379810 1.625800 1.564125 1.378228 1.251030 1.693252 1.269832 1.803267 1.550252 1.925767 2.260941 2.086773 2.192435 2.411749 1.915693 1.629785 1.701876 1.410415 2.324541 2.275733 2.667243 2.729972 1.756164 1.622983 1.226250 1.269390 1.374068 1.272074 1.178348 1.201880 1.199223 1.219751 1.235358 1.264910 1.354775 1.254319 1.339726 1.444032 1.273893 1.389830 1.356555 0.985345 1.231856 1.127457 1.423664 1.262305 1.290884 1.266282 1.282509 1.332368 1.313289 1.340819 1.431913 1.355851 1.810189 1.861788 1.498586 1.668433 1.583287 1.576315 1.872873 1.674135 1.659110 1.764685 1.626607 1.583374 1.713525 1.610849 1.814490 1.891602 1.664346 1.731776 2.176357 1.714477 2.090730 2.574975 2.300618 1.888001 2.183861 1.755537 1.943177 2.622754 2.001429 1.966513 2.032024 2.320992 2.109368 2.103375 2.202018 2.390748 2.287016 2.485082 3.223251 2.409235 2.024342 2.746280 2.077439 1.907809 1.987646 2.445311 2.493144 2.769400 2.807775 2.443262 2.599422 2.612809 2.676202 2.657678 2.590434 2.652657 2.625389 2.661605 2.816914 2.907471 2.945726 2.920927 2.913305 2.910241 3.050749 2.949448 2.975945 2.954107 3.053680 3.104287 3.063261 3.203414 2.963979 2.777691 2.674675 2.793439 2.662534 2.644595 2.663348 2.711006 2.669191 2.861329 2.755309 2.773946 3.586450 3.912450 2.969677 3.019808 4.608663 5.212923 13.877570 13.875143 13.819372 29.752385 57.408143 57.410393 57.409761 57.408273 57.405994 57.407149 57.405914 57.400927 57.393498 57.386197 57.395412 57.389477 57.395891 57.382568 57.381018 105.856757 105.852944 105.842438 495.401805</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.197380787500D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4914.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 14:31:29 2018</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">1.044753 -0.551672 -0.587576 -0.152400 -0.769924 0.530541 -0.040337 0.278051 -0.431714 -0.308620 -0.243153 -0.268131 -0.811989 -0.223557 -0.258122 -0.207790 -0.202304 -0.240657 -0.217169 0.330934 0.240689 0.288445 0.268605 0.283057 0.267508 0.290112 0.255574 0.233337 0.235318 0.244628 0.244256 0.237022 0.242286</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="67">-9.96407 -9.96405 -9.94007 -9.93892 -9.93832 -9.93414 -9.93323 -9.93290 -9.92545 -9.92324 -9.92167 -9.92138 -9.92063 -9.90186 -7.87166 -5.89196 -5.88984 -5.88785 -0.96678 -0.96006 -0.87493 -0.80863 -0.79883 -0.74066 -0.71757 -0.70498 -0.69242 -0.68288 -0.65853 -0.62279 -0.57555 -0.56407 -0.55563 -0.55008 -0.50305 -0.49221 -0.47207 -0.45036 -0.43839 -0.43392 -0.42818 -0.42734 -0.41359 -0.40465 -0.40102 -0.39837 -0.39003 -0.38732 -0.38407 -0.36171 -0.35327 -0.34929 -0.34357 -0.33740 -0.33195 -0.32549 -0.32272 -0.31450 -0.26300 -0.25699 -0.25376 -0.24736 -0.24188 -0.23904 -0.23847 -0.22931 -0.21108</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">0.74107 1.22731 0.97859 1.00469 1.13733 0.63142 1.79729 1.79553 1.79773 0.20985 0.20825 0.20990 0.69563 0.69217 0.69892 0.54994 0.27386 0.49712 1.13288 0.85888 0.98113 1.01860 1.20024 0.86872 1.18496 0.47977 0.31628 0.48237 1.13285 0.85895 0.97620 1.02018 1.23154 0.96075 1.06788 0.50882 0.37246 0.42192 1.13257 0.85910 0.97887 0.87446 1.02315 1.34990 0.98228 0.26255 0.43883 0.30543 1.17453 0.81370 0.72799 0.82163 0.88124 0.89890 0.77356 0.14426 0.14808 0.22527 1.17436 0.81402 0.75406 0.38849 0.86974 0.85803 0.87226 -0.16027 -0.00768 -0.06676 1.17447 0.81389 0.75133 0.56635 0.77652 0.94497 0.84268 -0.03109 -0.04691 0.21563 1.17469 0.81389 0.79594 0.33788 0.79826 0.90988 0.72766 0.04563 0.00792 0.11048 1.17442 0.81401 0.75637 0.56097 0.91841 0.82584 0.85698 0.12694 0.17138 0.20935 1.17439 0.81401 0.75514 0.55403 0.90684 0.84444 0.86066 0.02048 0.21367 0.16080 1.17440 0.81406 0.75874 0.53762 0.90813 0.93676 0.76450 -0.01977 0.15892 0.20483 1.17439 0.81407 0.75582 0.54415 0.92591 0.92460 0.76186 0.06239 0.11364 0.19630 1.17417 0.81427 0.72620 0.71948 0.92448 0.89217 0.93124 0.20469 0.18387 0.21273 1.17441 0.81414 0.75634 0.52349 0.90216 0.84540 0.85882 0.01101 0.19394 0.13566 1.17441 0.81411 0.75566 0.53564 0.91135 0.83000 0.86473 0.07301 0.12391 0.16266 1.17442 0.81415 0.75887 0.52273 0.91007 0.92725 0.76360 0.04063 0.07761 0.21407 1.17443 0.81416 0.75831 0.52173 0.90047 0.93399 0.76596 -0.01424 0.11770 0.23082 1.17444 0.81415 0.75823 0.53893 0.92650 0.82608 0.84297 0.14669 0.12592 0.07571 1.17444 0.81416 0.75993 0.52868 0.93895 0.90241 0.75425 0.14310 -0.02162 0.22068 0.50686 0.17913 0.51548 0.24964 0.51396 0.22063 0.50740 0.21444 0.50679 0.20448 0.50423 0.24172 0.49549 0.22860 0.50591 0.23800 0.51528 0.25142 0.51517 0.25109 0.51380 0.24405 0.51395 0.24478 0.51516 0.24964 0.51440 0.24791</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.853382 -0.523840 -0.551560 -0.207152 -0.609143 0.503761 -0.007839 0.277760 -0.414683 -0.304451 -0.238201 -0.273111 -0.783309 -0.215373 -0.245492 -0.203404 -0.203311 -0.229613 -0.214996 0.314010 0.234883 0.265407 0.278163 0.288729 0.254046 0.275910 0.256089 0.233306 0.233735 0.242154 0.241261 0.235193 0.237688</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.41011644e-02 1.80736109e-01 -1.02123607e+00</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">-0.1883 0.4594 -2.5957</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6428</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.6497 -114.9989 -130.5323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1574 -2.2849 -10.5552</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.0773 -4.2719 -19.8053 -4.1574 -2.2849 -10.5552</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.4933 21.4612 27.2235 2.1229 33.6483 14.6555 33.5638 27.5071 2.6807 -0.6457</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4687.0602 -1299.8270 -881.7391 94.2171 329.8373 -43.7232 -68.1738 223.4022 -59.4543 -1070.4773 -1141.5368 -393.2304 -113.6405 44.0849 5.2429</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">-1202.4522927</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.802E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.941E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.9008503,-3.1760686,-14.7247817,-3.090952,-1.6987316,-7.8475374</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0741012 0.1807361 -1.0212361</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="-0.43665273"
                        y3="0.12765224"
                        z3="0.87551741">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001338 -0.000016235 -0.000022353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000953 0.000015978 0.000002504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009847 0.000014284 -0.000004977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019030 -0.000003452 -0.000005162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009210 0.000003966 0.000022407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000735 -0.000008259 0.000007094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009028 0.000008908 0.000001062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024969 -0.000004905 0.000024827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009142 0.000001304 -0.000010391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014761 0.000001705 -0.000006044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004921 -0.000001212 -0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000673 -0.000001913 0.000004568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009299 -0.000011086 0.000005465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011815 -0.000001455 -0.000008406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009017 0.000009700 -0.000009974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006120 -0.000000058 0.000008102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003016 -0.000004939 -0.000003160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000802 -0.000005983 -0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001246 0.000002097 0.000002350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002899 -0.000003496 -0.000011635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003662 -0.000006583 -0.000004162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003515 0.000004327 0.000001349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000457 0.000002710 0.000006697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000204 -0.000000994 -0.000006129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001949 0.000002870 0.000007917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005433 0.000004753 0.000004923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002410 0.000001452 0.000007845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002362 -0.000005267 -0.000009933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000138 0.000005080 -0.000003457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000877 0.000000722 0.000007662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000980 -0.000002639 -0.000002870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001727 0.000000702 -0.000008954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000580 -0.000002079 0.000003298</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1054003"
                        y3="1.61157714"
                        z3="1.28945535"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.27372679"
                        y3="-1.14537992"
                        z3="1.90031411"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.89671789"
                        y3="-2.03120695"
                        z3="-1.87271649"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.57305625"
                        y3="-0.40245376"
                        z3="-0.92413425"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.99146221"
                        y3="0.01205641"
                        z3="-0.7407273"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.26940436"
                        y3="0.29348401"
                        z3="0.4328137"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.13619407"
                        y3="-1.84297761"
                        z3="-1.16451443"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50859395"
                        y3="1.0199499"
                        z3="-1.60140677"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83647827"
                        y3="-0.52439087"
                        z3="0.27224485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0877601"
                        y3="-0.84252635"
                        z3="0.53535972"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.72948179"
                        y3="1.56836667"
                        z3="0.06370627"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8952727"
                        y3="-2.98553117"
                        z3="-0.52871958"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.84675445"
                        y3="1.44994362"
                        z3="-1.4863395"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.16848657"
                        y3="-0.08199826"
                        z3="0.39412766"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.4595728"
                        y3="-0.68494975"
                        z3="0.23029986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10486505"
                        y3="1.70285932"
                        z3="-0.2363183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.68251556"
                        y3="0.89734813"
                        z3="-0.4890906"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.96216246"
                        y3="0.57943783"
                        z3="-0.15785169"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.01292562"
                        y3="0.25031735"
                        z3="-1.61326149"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.85841821"
                        y3="1.45948931"
                        z3="-2.36724446"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.44027557"
                        y3="-1.25062472"
                        z3="0.98884362"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.67479176"
                        y3="-1.80364314"
                        z3="0.85599483"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.0450539"
                        y3="2.42289855"
                        z3="0.04565672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.97147007"
                        y3="-2.94554761"
                        z3="-0.77097922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.79423678"
                        y3="-2.9046194"
                        z3="0.57235274"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.46956477"
                        y3="-3.94211349"
                        z3="-0.86768347"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2326052"
                        y3="2.21979308"
                        z3="-2.16306098"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.80403102"
                        y3="-0.49049108"
                        z3="1.18716065"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.12971592"
                        y3="-1.54813544"
                        z3="0.29540699"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.50357915"
                        y3="2.68158516"
                        z3="-0.52268121"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.71951214"
                        y3="1.23654593"
                        z3="-0.39047938"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.02626803"
                        y3="0.6915829"
                        z3="-0.39224336"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O3S/c1-12(16)15(13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-11,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,19,14,15,16,17,9,10,11,12,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:33SO1O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s4s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14s15;s16s17;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265172</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14O3S)]</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="-0.43665"
                        y3="0.12765"
                        z3="0.87552"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1054"
                        y3="1.61158"
                        z3="1.28946"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.27373"
                        y3="-1.14538"
                        z3="1.90031"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.89672"
                        y3="-2.03121"
                        z3="-1.87272"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.57306"
                        y3="-0.40245"
                        z3="-0.92413"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.99146"
                        y3="0.01206"
                        z3="-0.74073"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2694"
                        y3="0.29348"
                        z3="0.43281"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.13619"
                        y3="-1.84298"
                        z3="-1.16451"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50859"
                        y3="1.01995"
                        z3="-1.60141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83648"
                        y3="-0.52439"
                        z3="0.27225"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.08776"
                        y3="-0.84253"
                        z3="0.53536"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.72948"
                        y3="1.56837"
                        z3="0.06371"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.89527"
                        y3="-2.98553"
                        z3="-0.52872"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.84675"
                        y3="1.44994"
                        z3="-1.48634"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.16849"
                        y3="-0.0820"
                        z3="0.39413"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.45957"
                        y3="-0.68495"
                        z3="0.2303"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.10487"
                        y3="1.70286"
                        z3="-0.23632"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.68252"
                        y3="0.89735"
                        z3="-0.48909"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.96216"
                        y3="0.57944"
                        z3="-0.15785"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.01293"
                        y3="0.25032"
                        z3="-1.61326"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.85842"
                        y3="1.45949"
                        z3="-2.36724"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.44028"
                        y3="-1.25063"
                        z3="0.98884"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.67479"
                        y3="-1.80364"
                        z3="0.8560"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.04505"
                        y3="2.4229"
                        z3="0.04566"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.97147"
                        y3="-2.94555"
                        z3="-0.77098"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.79424"
                        y3="-2.90462"
                        z3="0.57235"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.46957"
                        y3="-3.94211"
                        z3="-0.86768"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.23261"
                        y3="2.21979"
                        z3="-2.16306"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.80403"
                        y3="-0.49049"
                        z3="1.18716"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.12972"
                        y3="-1.54814"
                        z3="0.29541"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.50358"
                        y3="2.68159"
                        z3="-0.52268"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.71951"
                        y3="1.23655"
                        z3="-0.39048"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.02627"
                        y3="0.69158"
                        z3="-0.39224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C15H14O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</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/C15H14O3S/c1-12(16)15(13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-11,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,19,14,15,16,17,9,10,11,12,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:33SO1O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s4s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14s15;s16s17;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/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-4939.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=000265172-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">000265172</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000148 0.000036 0.105959 0.030113</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.170256e-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">1520.9125142805</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-0.436653"
                                 y3="0.127652"
                                 z3="0.875517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.1054"
                                 y3="1.611577"
                                 z3="1.289455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.273727"
                                 y3="-1.14538"
                                 z3="1.900314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.896718"
                                 y3="-2.031207"
                                 z3="-1.872716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.573056"
                                 y3="-0.402454"
                                 z3="-0.924134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.991462"
                                 y3="0.012056"
                                 z3="-0.740727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.269404"
                                 y3="0.293484"
                                 z3="0.432814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.136194"
                                 y3="-1.842978"
                                 z3="-1.164514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.508594"
                                 y3="1.01995"
                                 z3="-1.601407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.836478"
                                 y3="-0.524391"
                                 z3="0.272245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.08776"
                                 y3="-0.842526"
                                 z3="0.53536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.729482"
                                 y3="1.568367"
                                 z3="0.063706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.895273"
                                 y3="-2.985531"
                                 z3="-0.52872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.846754"
                                 y3="1.449944"
                                 z3="-1.486339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.168487"
                                 y3="-0.081998"
                                 z3="0.394128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.459573"
                                 y3="-0.68495"
                                 z3="0.2303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.104865"
                                 y3="1.702859"
                                 z3="-0.236318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.682516"
                                 y3="0.897348"
                                 z3="-0.489091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.962162"
                                 y3="0.579438"
                                 z3="-0.157852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.012926"
                                 y3="0.250317"
                                 z3="-1.613261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.858418"
                                 y3="1.459489"
                                 z3="-2.367244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.440276"
                                 y3="-1.250625"
                                 z3="0.988844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.674792"
                                 y3="-1.803643"
                                 z3="0.855995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.045054"
                                 y3="2.422899"
                                 z3="0.045657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.97147"
                                 y3="-2.945548"
                                 z3="-0.770979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.794237"
                                 y3="-2.904619"
                                 z3="0.572353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.469565"
                                 y3="-3.942113"
                                 z3="-0.867683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.232605"
                                 y3="2.219793"
                                 z3="-2.163061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.804031"
                                 y3="-0.490491"
                                 z3="1.187161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.129716"
                                 y3="-1.548135"
                                 z3="0.295407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.503579"
                                 y3="2.681585"
                                 z3="-0.522681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.719512"
                                 y3="1.236546"
                                 z3="-0.390479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.026268"
                                 y3="0.691583"
                                 z3="-0.392243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O3S/c1-12(16)15(13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-11,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,19,14,15,16,17,9,10,11,12,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:33SO1O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s4s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14s15;s16s17;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.633156 0.000000 1.642365 2.849157 0.000000 3.524928 4.926808 3.925374 0.000000 2.130556 3.029026 3.040804 2.390163 0.000000 2.919135 3.199584 3.666857 3.714553 1.489071 0.000000 1.892739 2.847964 2.864719 3.550201 3.225712 4.428474 0.000000 2.893659 4.237554 3.169834 1.266447 1.524382 2.657586 3.592051 0.000000 3.950421 3.805581 4.969106 4.580318 2.495644 1.422690 5.243574 3.743730 0.000000 3.391531 3.613290 3.565054 4.561590 2.563059 1.424057 5.173464 3.330838 2.450116 0.000000 2.843470 4.097261 3.142229 3.465899 3.965521 5.306336 1.403831 3.779465 6.273258 5.938605 0.000000 2.826970 3.088832 4.094910 4.479474 3.970733 5.035527 1.404720 4.621461 5.523658 5.950045 2.482584 0.000000 3.665763 5.006302 3.263882 2.434808 2.632957 3.198766 4.657431 1.511907 4.449420 3.235279 4.646428 5.850453 0.000000 5.066991 4.661425 5.931567 5.896459 3.803229 2.462837 6.513673 4.971435 1.410251 2.830419 7.578270 6.757481 5.413106 0.000000 4.634976 4.492047 4.809641 5.881692 3.842868 2.456864 6.448948 4.667955 2.819875 1.408835 7.297360 7.100342 4.471698 2.446735 0.000000 4.154577 5.218699 4.530149 4.350749 5.171061 6.560836 2.407319 4.940406 7.403863 7.297938 1.414130 2.845770 5.877343 8.746410 8.650654 0.000000 4.144060 4.479135 5.230228 5.187799 5.175749 6.346530 2.408940 5.605452 6.787317 7.307634 2.847626 1.414136 6.860603 8.053246 8.487139 2.458695 0.000000 5.353548 4.962191 5.869100 6.451256 4.332021 2.844088 7.038732 5.351133 2.445039 2.451292 8.028316 7.462812 5.424162 1.413635 1.415422 9.305857 8.827843 0.000000 4.663925 5.370307 5.403005 5.126798 5.673618 7.001039 2.771570 5.733646 7.621686 7.888105 2.452735 2.451923 6.867029 8.950959 9.171201 1.414897 1.415341 9.655599 0.000000 2.532032 3.207388 3.791484 2.469842 1.102158 2.175474 3.065504 2.144400 2.611673 3.482492 3.927484 3.474230 3.524979 4.019136 4.626957 4.927138 4.578433 4.846388 5.194039 0.000000 4.190064 4.058035 5.435387 4.474404 2.683571 2.181358 5.122383 3.913937 1.096554 3.443731 6.179730 5.193284 4.905713 2.174756 3.916347 7.159809 6.337256 3.437876 7.223310 2.331615 0.000000 3.192054 3.705970 2.864903 4.464679 2.804530 2.187970 4.987437 3.208836 3.445225 1.094489 5.561598 5.960620 2.774875 3.924001 2.169352 6.964431 7.284433 3.438854 7.711040 3.862099 4.352770 0.000000 2.956273 4.425052 2.699820 3.264842 3.959887 5.255493 2.177467 3.462029 6.393668 5.687824 1.094118 3.464270 4.007450 7.655254 7.071623 2.197365 3.941296 7.952018 3.455289 4.188055 6.448821 5.146591 0.000000 2.922975 2.613375 4.394311 4.983763 3.972104 4.766972 2.175921 4.941666 5.041507 5.706769 3.462664 1.094985 6.182762 6.164986 6.708505 3.939888 2.200179 6.919065 3.456774 3.421608 4.689066 5.873888 4.349353 0.000000 4.237283 5.338070 3.926490 3.205674 2.906260 2.957826 5.470417 2.176871 4.086966 2.774627 5.632498 6.570470 1.103851 4.832058 3.792661 6.889933 7.669120 4.711378 7.802352 3.841730 4.686704 2.487875 5.053587 6.754227 0.000000 3.286589 4.624366 2.449275 3.098474 2.923906 3.415336 4.430940 2.139348 4.802759 3.150603 4.395850 5.716898 1.108655 5.702481 4.402785 5.713707 6.773773 5.540788 6.768159 3.916756 5.368347 2.370360 3.650584 6.059821 1.786643 0.000000 4.519177 5.969031 4.004498 2.555070 3.541622 4.238837 5.208985 2.146069 5.414615 4.310747 4.922452 6.439470 1.100533 6.392372 5.493148 6.009249 7.293130 6.427493 7.102953 4.282625 5.775370 3.817657 4.175057 6.904410 1.805052 1.804303 0.000000 5.950797 5.415128 6.938475 6.668227 4.669413 3.452515 7.261223 5.855236 2.174234 3.925612 8.381349 7.338495 6.395643 1.095217 3.441158 9.472047 8.572804 2.180242 9.552768 4.689009 2.501303 5.019039 8.544874 6.657979 5.807872 6.750145 7.335364 0.000000 5.286208 5.148426 5.169245 6.650954 4.729320 3.446716 7.156615 5.398916 3.914917 2.170135 7.926483 7.890175 4.944478 3.439371 1.095301 9.314921 9.284692 2.179606 9.916266 5.598736 5.011273 2.490878 7.600449 7.529996 4.229068 4.720641 5.909626 4.346971 0.000000 5.016934 6.195026 5.130162 4.780417 5.943187 7.363352 3.404677 5.472487 8.278692 8.031739 2.173717 3.940481 6.248663 9.630167 9.413601 1.094723 3.449929 10.142767 2.181762 5.772713 8.060368 7.607506 2.531046 5.034543 7.315517 6.083582 6.199666 10.387223 10.029614 0.000000 5.001742 5.066699 6.197436 6.086251 5.953544 7.025631 3.406983 6.512382 7.286649 8.049014 3.942506 2.174977 7.827122 8.495507 9.147823 3.449996 1.094934 9.357829 2.182297 5.243972 6.735795 8.121829 5.036118 2.536587 8.582106 7.776351 8.290028 8.900843 9.980843 4.353372 0.000000 6.382065 5.872059 6.843991 7.526602 5.427441 3.939595 8.086406 6.423086 3.438496 3.442672 9.096579 8.467697 6.412357 2.180291 2.181707 10.377441 9.836646 1.095509 10.704395 5.918865 4.343426 4.340730 9.014476 7.866774 5.628722 6.506507 7.389735 2.513904 2.511914 11.221882 10.325561 0.000000 5.759256 6.424317 6.459255 5.993135 6.710507 8.054017 3.866941 6.707931 8.626342 8.970418 3.442204 3.441720 7.838847 9.962365 10.254259 2.176450 2.176874 10.711199 1.095371 6.177173 8.164471 8.795564 4.360808 4.363402 8.794088 7.770611 7.993311 10.522153 11.008505 2.508586 2.509124 11.758416 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14O3S</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="0.430778"
                                 y3="-0.313821"
                                 z3="0.903048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.070651"
                                 y3="-1.836925"
                                 z3="1.212761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.362539"
                                 y3="0.848062"
                                 z3="2.061813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.635814"
                                 y3="2.11481"
                                 z3="-1.643484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.740221"
                                 y3="0.385051"
                                 z3="-0.733903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.13568"
                                 y3="-0.059219"
                                 z3="-0.464365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.21509"
                                 y3="-0.416915"
                                 z3="0.280101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.327572"
                                 y3="1.84652"
                                 z3="-0.866441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.729576"
                                 y3="-0.98027"
                                 z3="-1.371558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.884074"
                                 y3="0.364579"
                                 z3="0.670642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.039203"
                                 y3="0.710715"
                                 z3="0.421629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.639511"
                                 y3="-1.643786"
                                 z3="-0.256457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.025182"
                                 y3="2.912079"
                                 z3="-0.051711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.05141"
                                 y3="-1.43231"
                                 z3="-1.178626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.199154"
                                 y3="-0.100424"
                                 z3="0.86851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.377184"
                                 y3="0.597623"
                                 z3="-0.021969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.981506"
                                 y3="-1.734384"
                                 z3="-0.693061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.792038"
                                 y3="-0.990777"
                                 z3="-0.058411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.842183"
                                 y3="-0.616488"
                                 z3="-0.580221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.245709"
                                 y3="-0.189752"
                                 z3="-1.533785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.152491"
                                 y3="-1.334362"
                                 z3="-2.234125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.423793"
                                 y3="1.01876"
                                 z3="1.417699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.657293"
                                 y3="1.630747"
                                 z3="0.874154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.956477"
                                 y3="-2.49861"
                                 z3="-0.298085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.119088"
                                 y3="2.886481"
                                 z3="-0.197322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.82332"
                                 y3="2.721773"
                                 z3="1.021673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.632617"
                                 y3="3.901895"
                                 z3="-0.329791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.49771"
                                 y3="-2.133797"
                                 z3="-1.891531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.759163"
                                 y3="0.220183"
                                 z3="1.753544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.050319"
                                 y3="1.456187"
                                 z3="0.068458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.352378"
                                 y3="-2.675518"
                                 z3="-1.112109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.815513"
                                 y3="-1.347978"
                                 z3="0.09985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.880251"
                                 y3="-0.694404"
                                 z3="-0.921077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14O3S/c1-12(16)15(13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-11,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,18,19,14,15,16,17,9,10,11,12,8,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:33SO1O1O1CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s4s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14s15;s16s17;s5;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6777378 0.2134624 0.1956994</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= 10731 NPrTT= 54396 LenC2= 9552 LenP2D= 30406.</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= 226 RedAO= T EigKep= 1.00D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33.</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">-1201.77326998859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.88372042064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110450432048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.92311195809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039391537449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.60834327973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.314768678360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.18525233343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.576909053701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1200.43329073904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.751961594390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.27940617768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.846115438634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.30787309226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028466914578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.42039091629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112517824034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.44688190404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026490987747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45152778230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004645878268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45197493147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000447149162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45206905331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094121850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45207646178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007408463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226419288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187731099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226285810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001334773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226448907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001630970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226453165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226474814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226476981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226477194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226477204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226477210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.45226477212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1202.45226477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197380827916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.862050202238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.941304595269e+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=335023082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174928 IEndB=      174928 NGot=   939524096 MDV=   610349443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349443 LenY=   610297926</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=  25651 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523536 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=334858050.</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= 25651 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 6.97D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.09D+02 3.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.18D+00 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 6.11D-04 1.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 9.40D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.05D-11 2.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.73D-15 3.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 492 with 102 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 206.86 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">299.601 13.234 177.209 -12.696 18.822 143.757</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">516.929 53.020 425.895 -29.062 49.204 360.258</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">PT2624.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 14:42:35 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-88.27902 -18.77115 -18.76596 -18.76483 -10.00909 -9.96408 -9.96404 -9.94007 -9.93892 -9.93832 -9.93414 -9.93323 -9.93291 -9.92545 -9.92325 -9.92167 -9.92138 -9.92064 -9.90187 -7.87166 -5.89196 -5.88984 -5.88784 -0.96677 -0.96006 -0.87493 -0.80863 -0.79883 -0.74065 -0.71757 -0.70498 -0.69242 -0.68289 -0.65854 -0.62279 -0.57556 -0.56407 -0.55563 -0.55008 -0.50305 -0.49221 -0.47207 -0.45035 -0.43839 -0.43392 -0.42818 -0.42734 -0.41360 -0.40465 -0.40102 -0.39837 -0.39002 -0.38732 -0.38407 -0.36171 -0.35327 -0.34929 -0.34357 -0.33741 -0.33195 -0.32549 -0.32272 -0.31450 -0.26300 -0.25699 -0.25375 -0.24736 -0.24188 -0.23903 -0.23847 -0.22931 -0.21108</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="154">-0.12853 -0.08105 -0.06419 -0.06361 -0.05284 -0.03984 -0.00992 -0.00473 0.01118 0.07580 0.07904 0.08369 0.09183 0.10084 0.10161 0.11526 0.12116 0.12454 0.12651 0.13093 0.13927 0.14264 0.14808 0.15161 0.15560 0.16706 0.18656 0.19572 0.20194 0.20919 0.21588 0.22584 0.23257 0.23687 0.25049 0.25699 0.26275 0.26848 0.27573 0.28089 0.29890 0.30836 0.31129 0.31635 0.32184 0.32595 0.33055 0.33579 0.33967 0.34673 0.35320 0.35903 0.36320 0.36387 0.36773 0.37864 0.38452 0.38730 0.39202 0.39435 0.40323 0.40807 0.41257 0.42806 0.43263 0.44345 0.44519 0.45132 0.46808 0.47312 0.47735 0.50393 0.51609 0.53266 0.54342 0.55609 0.57051 0.57573 0.59012 0.59679 0.60393 0.60793 0.61452 0.62359 0.64502 0.65523 0.66947 0.67847 0.69936 0.70307 0.72032 0.73845 0.75188 0.77794 0.79439 0.80911 0.82719 0.83416 0.86050 0.87463 0.89196 0.90029 0.91238 0.91949 0.93575 0.96218 0.96712 0.97503 0.98171 1.01185 1.02833 1.03663 1.04302 1.08458 1.10562 1.10714 1.11933 1.14557 1.14850 1.17469 1.20152 1.23235 1.27395 1.29233 1.31731 1.36472 1.41500 1.46524 1.49214 1.52963 1.70352 5.10096 5.17412 5.20648 7.41043 22.25653 22.30115 22.44013 22.50715 22.53005 22.53473 22.53845 22.60594 22.61089 22.62544 22.64876 22.65648 22.67182 22.74708 22.76172 41.41920 41.44584 41.54212 191.65229</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.853654 -0.523857 -0.551633 -0.207187 -0.609076 0.503606 -0.008140 0.277840 -0.414480 -0.304538 -0.238007 -0.273127 -0.783421 -0.215411 -0.245450 -0.203393 -0.203327 -0.229612 -0.215022 0.313998 0.234842 0.265413 0.278132 0.288748 0.254061 0.275923 0.256108 0.233317 0.233705 0.242157 0.241279 0.235192 0.237705</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.853654 -0.523857 -0.551633 -0.207187 -0.295078 0.503606 -0.008140 0.277840 -0.179638 -0.039125 0.040125 0.015621 0.002671 0.017907 -0.011745 0.038765 0.037953 0.005579 0.022683</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.98891155e-02 -7.62973960e-02 -1.03671936e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99600514e+02 1.32336716e+01 1.77208869e+02 -1.26961144e+01 1.88220759e+01 1.43757481e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.1042 -0.0019 -0.0015 0.0018 0.8042 7.9451 13.1086 32.5173 38.8787</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">11.3835 32.4118 38.8726 43.0714 57.3107 77.8144 117.8851 140.9493 159.2665 170.4893 187.7419 198.2349 237.4558 245.1659 270.3955 317.0058 338.2718 367.2452 393.3150 402.2106 407.3698 425.1204 490.5979 502.8253 537.5815 594.3304 601.8357 614.9499 631.4969 657.0601 687.2483 696.2182 754.8978 758.9614 788.8548 794.7113 847.1023 847.5681 875.8575 912.1850 926.1771 931.1881 976.4991 976.9113 981.5560 988.1105 993.5990 1001.7163 1004.7702 1007.3602 1025.0991 1030.9266 1046.7378 1077.6466 1086.4678 1123.1682 1173.9495 1174.9318 1178.2472 1189.3431 1197.2566 1245.1207 1294.1856 1303.7510 1343.0117 1372.6312 1383.8426 1386.1396 1436.6881 1441.6370 1446.8043 1451.6807 1458.0217 1482.7198 1576.1512 1583.9194 1586.0292 1603.0173 1608.1653 2973.2832 3068.8302 3085.0689 3125.2959 3126.9005 3135.0441 3138.0550 3147.4842 3148.7553 3158.0499 3159.2156 3167.4853 3171.0141 3176.7883</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">5.8526 3.9303 4.8559 5.6683 6.2251 5.8874 5.1313 6.0153 5.2566 5.5582 7.9952 7.4170 1.1534 5.1944 3.4514 4.7360 7.5521 9.0905 4.2913 2.8065 3.5526 8.0064 3.6086 4.6748 3.3105 2.9966 6.4596 5.8599 5.7940 6.9460 2.3663 1.7109 2.2701 1.5205 6.8355 3.7141 1.2497 1.2514 3.7497 10.5052 1.4292 1.3577 1.7246 3.3246 1.4365 4.3212 1.8476 1.4372 1.3489 4.2396 1.8562 1.9765 2.0891 1.5458 1.6218 1.1925 1.0571 1.0996 1.1217 1.7672 1.1656 2.3689 2.2371 1.2990 1.3603 1.2615 8.4194 6.9677 2.2499 1.9839 1.1505 2.0278 1.0862 2.1847 5.8413 5.8022 6.3394 6.9276 5.9838 1.0407 1.0919 1.0866 1.1003 1.0867 1.0877 1.0858 1.0922 1.0887 1.0929 1.0961 1.0969 1.1013 1.1011</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0004 0.0024 0.0043 0.0062 0.0120 0.0210 0.0420 0.0704 0.0786 0.0952 0.1660 0.1717 0.0383 0.1840 0.1487 0.2804 0.5092 0.7224 0.3911 0.2675 0.3474 0.8525 0.5117 0.6964 0.5637 0.6236 1.3785 1.3056 1.3614 1.7668 0.6585 0.4886 0.7622 0.5160 2.5062 1.3820 0.5284 0.5297 1.6948 5.1502 0.7223 0.6936 0.9689 1.8694 0.8154 2.4858 1.0747 0.8497 0.8024 2.5348 1.1492 1.2377 1.3486 1.0577 1.1279 0.8863 0.8584 0.8943 0.9175 1.4728 0.9844 2.1638 2.2076 1.3010 1.4456 1.4003 9.4996 7.8877 2.7361 2.4293 1.4189 2.5178 1.3605 2.8298 8.5497 8.5765 9.3955 10.4885 9.1178 5.4206 6.0587 6.0934 6.3323 6.2599 6.2988 6.2997 6.3747 6.3597 6.4218 6.4453 6.4843 6.5248 6.5474</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">2.5423 0.2832 0.5657 1.8032 3.8545 3.2594 2.1142 3.0457 3.0884 2.0486 4.0426 3.2169 0.6155 9.4571 5.2745 4.7116 1.3496 15.9497 8.9434 0.0544 3.5692 54.8987 7.8742 96.8973 16.3932 19.3267 0.1451 3.2469 0.6456 3.5082 27.3646 48.2991 24.0954 55.1529 18.8443 58.2802 0.8894 0.9444 1.7510 51.7686 0.6853 0.6174 4.0115 4.2800 0.3830 3.9572 17.9731 3.0328 0.5914 1.4111 5.0261 2.1070 23.0182 6.9809 8.4616 5.5224 0.3905 3.7109 11.5193 39.8549 3.9974 103.1308 23.3227 3.4559 6.8179 82.0378 6.3067 0.4752 16.2067 20.9914 24.0499 15.3648 29.6999 2.7190 5.3656 7.2790 86.2575 0.5764 13.8869 2.9591 3.4242 3.1836 12.0179 3.0994 0.8902 1.0979 16.1492 9.0895 2.9846 20.8020 7.2342 23.6008 27.8291</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6427</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9467 -1.8662 12.4911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.2735 -6.4410 -17.8324 -2.9467 -1.8662 12.4911</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.339E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.624E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2485702</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.267029</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0742887 0.1806551 -1.0211997</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a11 a23" order="S"/>
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                  <bond atomRefs2="a15 a29" order="S"/>
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                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14O3S/c1-12(16)15(13-8-4-2-5-9-13)19(17,18)14-10-6-3-7-11-14/h2-11,15H,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
