<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031881</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="5.0727"
                        y3="-0.3078"
                        z3="0.0291"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.0725"
                        y3="-0.3080"
                        z3="-0.0291"/>
                  <atom elementType="O" id="a3" x3="3.5896" y3="0.3775" z3="0.0364"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.5914"
                        y3="0.3790"
                        z3="-0.0365"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.2971"
                        y3="-0.9548"
                        z3="-1.2476"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.2925"
                        y3="-0.9929"
                        z3="1.2867"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.2969"
                        y3="-0.9551"
                        z3="1.2475"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.2921"
                        y3="-0.9930"
                        z3="-1.2867"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.0009"
                        y3="-0.4229"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1996"
                        y3="0.4016"
                        z3="0.0321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1996"
                        y3="0.4023"
                        z3="-0.0321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4482"
                        y3="-0.4659"
                        z3="0.0217"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4479"
                        y3="-0.4654"
                        z3="-0.0217"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.0013"
                        y3="1.2043"
                        z3="0.0535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.0014"
                        y3="1.2040"
                        z3="-0.0534"/>
                  <atom elementType="C"
                        id="a16"
                        x3="7.4818"
                        y3="0.9488"
                        z3="-0.1192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.4819"
                        y3="0.9482"
                        z3="0.1193"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.2306"
                        y3="1.0813"
                        z3="-0.8290"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2116"
                        y3="1.0326"
                        z3="0.9296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2297"
                        y3="1.0747"
                        z3="0.8345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.2117"
                        y3="1.0411"
                        z3="-0.9243"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4764"
                        y3="-1.0906"
                        z3="-0.8786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4704"
                        y3="-1.1187"
                        z3="0.9020"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4750"
                        y3="-1.0900"
                        z3="0.8786"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.4720"
                        y3="-1.1176"
                        z3="-0.9023"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0207"
                        y3="-1.0327"
                        z3="-0.8170"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.6332"
                        y3="1.8312"
                        z3="-0.7646"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.8007"
                        y3="1.7042"
                        z3="1.0057"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.6336"
                        y3="1.8309"
                        z3="0.7648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.8009"
                        y3="1.7040"
                        z3="-1.0056"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.8657"
                        y3="0.3016"
                        z3="0.6759"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.6921"
                        y3="0.4613"
                        z3="-1.0766"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.0368"
                        y3="1.8916"
                        z3="-0.0896"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.8656"
                        y3="0.3010"
                        z3="-0.6760"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.6921"
                        y3="0.4605"
                        z3="1.0766"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.0370"
                        y3="1.8907"
                        z3="0.0897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 8 H 19 N 1 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.2186999999999</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/C8H19NO6S2/c1-3-16(10,11)14-7-5-9-6-8-15-17(12,13)4-2/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:36SSOOO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s14;s15;s10;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31405.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=000031881.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000031881</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 5 6 14 4 7 8 15 12 13 10 11 26 12 18 19 13 20 21 22 23 24 25 16 27 28 17 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.6338 1.4488 1.4489 1.7746 1.6327 1.4487 1.4488 1.7747 1.4193 1.4216 1.4552 1.4571 1.0197 1.5204 1.0975 1.0972 1.5203 1.0973 1.0974 1.0962 1.0962 1.0961 1.0961 1.5123 1.0944 1.094 1.5123 1.0944 1.094 1.0947 1.0948 1.0944 1.0948 1.0947 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 11 9 9 9 12 12 18 9 9 9 13 13 20 3 3 3 10 10 22 4 4 4 11 11 24 1 1 1 16 16 27 2 2 2 17 17 29 14 14 14 31 31 32 15 15 15 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">5 6 14 6 14 14 7 8 15 8 15 15 12 13 11 26 26 12 18 19 18 19 19 13 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">109.3819 109.4007 96.75 122.021 108.1549 108.1546 109.4179 109.4214 96.6763 122.0213 108.1521 108.1555 118.7333 118.6675 110.994 109.9079 109.6959 110.673 110.9073 110.6645 108.9539 108.9505 106.5786 110.6778 110.6243 110.8953 108.7731 109.1929 106.5643 108.7422 109.055 109.2256 110.604 110.5442 108.6428 108.7474 109.0959 109.1106 110.5582 110.62 108.68 111.5147 107.5655 107.7803 109.9184 110.8615 109.0993 111.5138 107.5709 107.7803 109.9081 110.8612 109.1058 111.1157 111.2947 110.3544 107.7307 108.1684 108.05 111.1084 111.2955 110.3556 107.7329 108.1642 108.0575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">5 6 14 3 3 3 5 5 5 6 6 6 7 8 15 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 26 26 26 10 10 10 26 26 26 9 9 9 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 3 3 14 14 14 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">12 12 12 16 27 28 16 27 28 16 27 28 13 13 13 17 29 30 17 29 30 17 29 30 10 22 23 11 24 25 12 18 19 12 18 19 13 20 21 13 20 21 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">68.0285 -68.0108 -179.9935 -172.9864 -52.3961 65.1163 -60.0009 60.5894 178.1018 74.0078 -165.402 -47.8896 68.0453 -68.0438 179.9984 -172.9903 -52.4097 65.1133 -59.9964 60.5842 178.1072 74.0111 -165.4083 -47.8853 -179.9979 -59.3107 59.2852 -179.9943 -59.3351 59.2626 -178.2368 -57.1877 60.8805 -56.7092 64.3399 -177.5919 -178.2348 -57.5988 60.4187 60.1135 -179.2505 -61.233 179.2608 59.533 -60.8382 57.0613 -62.6664 176.9624 -58.8447 -178.5724 61.0563 179.2657 59.5123 -60.9253 57.5345 -62.2189 177.3435 -58.3878 -178.1413 61.4212 -59.3543 60.706 -179.3401 -178.5559 -58.4956 61.4583 60.7447 -179.195 -59.2411 -59.3593 60.6994 -179.336 -178.5604 -58.5017 61.463 60.7389 -179.2024 -59.2377</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">188</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 11026 NPrTT= 53713 LenC2= 7982 LenP2D= 24355.</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= 224 RedAO= T EigKep= 4.57D-03 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 32 out of a maximum of 188</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="102">0.00065 0.00076 0.00095 0.00211 0.00340 0.00431 0.00490 0.00596 0.00713 0.00882 0.00950 0.01526 0.01823 0.04229 0.04267 0.04428 0.04606 0.04693 0.05015 0.05556 0.05562 0.05601 0.05746 0.05771 0.05861 0.05897 0.05933 0.06021 0.06035 0.07395 0.08153 0.08217 0.08483 0.08808 0.08881 0.10810 0.11092 0.11171 0.11572 0.11670 0.11707 0.12503 0.12712 0.12906 0.13346 0.13622 0.14172 0.15735 0.15981 0.15995 0.16006 0.16018 0.16045 0.16094 0.16805 0.17459 0.19030 0.20718 0.21756 0.21873 0.22127 0.22370 0.23263 0.23818 0.24725 0.25049 0.25640 0.26517 0.27917 0.29395 0.30360 0.30583 0.31145 0.31653 0.33956 0.33991 0.34000 0.34089 0.34128 0.34143 0.34207 0.34232 0.34273 0.34279 0.34306 0.34310 0.34317 0.34329 0.34347 0.34358 0.34376 0.35576 0.37423 0.37617 0.41993 0.42293 0.43543 0.44391 0.50323 0.95327 0.96095 0.96496</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.00438065D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00241276 0.00000490 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="178">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="178">3.56845 3.07177 3.05699 3.65495 3.56773 3.05695 3.07188 3.65360 2.79362 2.79405 2.78029 2.78037 1.94006 2.91663 2.10587 2.08875 2.91652 2.08872 2.10581 2.09865 2.08544 2.08539 2.09859 2.88113 2.07940 2.08050 2.88125 2.08052 2.07942 2.08460 2.08476 2.08958 2.08468 2.08469 2.08954 1.87774 1.94672 1.64514 2.08418 1.94412 1.91579 1.94709 1.87782 1.64533 2.08395 1.91546 1.94416 1.98524 1.98562 2.06335 1.97645 1.97651 1.89812 1.99746 1.89216 1.90117 1.90028 1.87272 1.89815 1.89213 1.99731 1.90033 1.90134 1.87265 1.86831 1.91419 1.91560 1.92129 1.92916 1.91480 1.86847 1.91518 1.91399 1.92926 1.92155 1.91490 1.91137 1.79062 1.78884 2.01152 1.99752 1.93792 1.91149 1.78924 1.79106 1.99720 2.01141 1.93757 1.94267 1.95276 1.89571 1.89911 1.88626 1.88533 1.95281 1.94248 1.89575 1.89908 1.88572 1.88600 0.65400 -1.66317 2.64426 2.91190 -1.22657 0.78453 -1.43803 0.70668 2.71778 0.90990 3.05462 -1.21747 1.66271 -0.65452 -2.64490 -2.91152 -0.78424 1.22676 -0.90912 1.21816 -3.05402 1.43823 -2.71767 -0.70667 -2.47244 -0.38837 1.71644 2.46980 -1.71910 0.38544 2.76350 -1.38950 0.69982 -1.14801 0.98218 3.07150 -2.75968 -0.69595 1.39317 1.15185 -3.06760 -0.97848 -3.10124 1.10245 -1.01564 0.99431 -1.08519 3.07990 -1.04270 -3.12220 1.04290 3.10023 1.01498 -1.10347 1.04168 -1.04356 3.12117 -0.99537 -3.08061 1.08413 -1.02922 1.09976 -3.10384 -3.03670 -0.90772 1.17186 0.96758 3.09656 -1.10705 -1.10190 1.02694 3.10117 -3.09909 -0.97024 1.10398 0.90616 3.03500 -1.17396</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="178">0.00000 0.00003 -0.00001 -0.00007 0.00004 0.00002 0.00001 0.00004 0.00007 0.00000 -0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00002 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="178">0.00018 0.00001 -0.00004 -0.00038 0.00010 0.00000 -0.00003 0.00000 0.00017 0.00004 -0.00010 -0.00015 -0.00004 -0.00005 0.00002 0.00001 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 -0.00006 0.00013 0.00002 0.00005 -0.00003 0.00020 -0.00011 -0.00008 -0.00012 -0.00011 0.00023 -0.00026 0.00004 0.00018 0.00016 0.00018 0.00006 -0.00003 0.00000 0.00002 0.00002 -0.00006 0.00017 0.00003 -0.00001 -0.00015 0.00002 -0.00007 0.00015 -0.00006 -0.00016 0.00001 0.00006 0.00000 -0.00001 -0.00009 -0.00003 -0.00004 0.00015 0.00002 0.00013 0.00013 0.00000 -0.00010 -0.00008 -0.00003 0.00005 -0.00007 0.00004 -0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00038 -0.00028 -0.00029 0.00164 0.00167 0.00168 0.00162 0.00164 0.00166 0.00167 0.00169 0.00170 0.00043 0.00051 0.00032 0.00041 0.00036 0.00031 0.00057 0.00052 0.00047 0.00051 0.00046 0.00040 0.00099 0.00105 0.00091 -0.00146 -0.00156 -0.00161 -0.00061 -0.00057 -0.00067 0.00008 0.00012 0.00002 -0.00006 -0.00013 -0.00021 -0.00075 -0.00082 -0.00090 -0.00004 -0.00006 -0.00010 -0.00005 -0.00007 -0.00011 0.00000 -0.00002 -0.00006 -0.00101 -0.00088 -0.00098 -0.00106 -0.00092 -0.00102 -0.00090 -0.00077 -0.00086 -0.00022 -0.00021 -0.00026 -0.00041 -0.00040 -0.00045 -0.00018 -0.00017 -0.00023 -0.00010 -0.00013 -0.00015 -0.00003 -0.00006 -0.00007 0.00001 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="178">0.00016 0.00005 0.00002 -0.00025 -0.00008 0.00006 -0.00001 0.00010 0.00013 0.00003 -0.00010 -0.00014 -0.00005 0.00006 -0.00002 -0.00001 0.00009 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00014 -0.00001 0.00013 0.00006 -0.00008 -0.00022 -0.00018 0.00016 -0.00009 0.00008 0.00003 -0.00003 0.00025 -0.00009 0.00029 0.00015 0.00013 0.00006 0.00003 0.00002 -0.00006 0.00001 -0.00005 0.00008 0.00004 0.00004 -0.00007 -0.00008 -0.00002 -0.00004 -0.00002 -0.00011 0.00002 0.00009 0.00006 -0.00033 0.00023 0.00001 -0.00003 0.00003 0.00009 -0.00001 0.00015 0.00003 -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 0.00002 0.00011 -0.00006 0.00008 -0.00003 0.00001 0.00001 0.00002 -0.00007 0.00005 -0.00004 0.00009 -0.00001 0.00003 -0.00014 0.00007 0.00031 0.00012 0.00031 0.00011 0.00015 0.00011 0.00031 0.00035 0.00031 0.00012 0.00016 0.00012 -0.00207 -0.00216 -0.00213 -0.00180 -0.00176 -0.00171 -0.00203 -0.00199 -0.00194 -0.00193 -0.00189 -0.00184 0.00161 0.00160 0.00159 0.00348 0.00337 0.00363 -0.00106 -0.00108 -0.00111 -0.00033 -0.00035 -0.00038 0.00025 0.00023 0.00026 -0.00049 -0.00051 -0.00047 0.00047 0.00051 0.00036 0.00043 0.00047 0.00032 0.00052 0.00056 0.00041 0.00005 -0.00001 -0.00011 -0.00001 -0.00006 -0.00017 0.00010 0.00004 -0.00006 0.00024 0.00026 0.00033 0.00009 0.00010 0.00017 0.00027 0.00029 0.00036 0.00090 0.00098 0.00111 0.00101 0.00109 0.00122 0.00085 0.00093 0.00105</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="178">0.00034 0.00006 -0.00002 -0.00063 0.00002 0.00006 -0.00004 0.00010 0.00030 0.00008 -0.00020 -0.00029 -0.00009 0.00001 0.00000 0.00000 0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00007 0.00025 0.00007 -0.00002 -0.00025 0.00002 0.00006 -0.00017 -0.00004 -0.00008 0.00019 -0.00001 -0.00005 0.00046 0.00031 0.00031 0.00012 0.00000 0.00001 -0.00005 0.00003 -0.00011 0.00025 0.00007 0.00003 -0.00022 -0.00006 -0.00009 0.00011 -0.00008 -0.00027 0.00003 0.00015 0.00006 -0.00034 0.00014 -0.00002 -0.00007 0.00017 0.00011 0.00012 0.00028 0.00003 -0.00014 -0.00009 -0.00012 -0.00002 -0.00018 0.00007 0.00008 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00001 0.00006 -0.00003 0.00001 -0.00010 0.00008 -0.00008 -0.00017 0.00001 0.00176 0.00181 0.00179 0.00193 0.00199 0.00196 0.00179 0.00185 0.00182 -0.00164 -0.00165 -0.00181 -0.00139 -0.00140 -0.00140 -0.00146 -0.00147 -0.00147 -0.00142 -0.00143 -0.00143 0.00260 0.00265 0.00251 0.00201 0.00180 0.00202 -0.00168 -0.00165 -0.00178 -0.00025 -0.00023 -0.00036 0.00019 0.00010 0.00006 -0.00124 -0.00133 -0.00137 0.00043 0.00045 0.00025 0.00038 0.00040 0.00021 0.00052 0.00054 0.00035 -0.00096 -0.00088 -0.00109 -0.00106 -0.00098 -0.00119 -0.00080 -0.00072 -0.00093 0.00002 0.00005 0.00007 -0.00033 -0.00030 -0.00028 0.00009 0.00011 0.00013 0.00080 0.00085 0.00096 0.00098 0.00103 0.00114 0.00086 0.00091 0.00102</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="178">3.56879 3.07183 3.05697 3.65433 3.56775 3.05702 3.07184 3.65370 2.79392 2.79412 2.78008 2.78008 1.93997 2.91664 2.10587 2.08875 2.91657 2.08875 2.10583 2.09863 2.08541 2.08540 2.09857 2.88119 2.07941 2.08051 2.88126 2.08052 2.07942 2.08461 2.08475 2.08957 2.08470 2.08466 2.08954 1.87780 1.94665 1.64539 2.08425 1.94410 1.91554 1.94711 1.87788 1.64516 2.08390 1.91538 1.94435 1.98523 1.98557 2.06381 1.97676 1.97682 1.89824 1.99745 1.89217 1.90112 1.90031 1.87262 1.89840 1.89220 1.99734 1.90010 1.90129 1.87257 1.86841 1.91411 1.91533 1.92132 1.92931 1.91486 1.86812 1.91532 1.91397 1.92919 1.92172 1.91501 1.91149 1.79089 1.78887 2.01138 1.99743 1.93780 1.91148 1.78906 1.79113 1.99728 2.01139 1.93760 1.94267 1.95274 1.89569 1.89914 1.88623 1.88536 1.95279 1.94254 1.89571 1.89909 1.88562 1.88608 0.65393 -1.66334 2.64427 2.91366 -1.22475 0.78632 -1.43610 0.70867 2.71974 0.91169 3.05647 -1.21565 1.66107 -0.65617 -2.64670 -2.91291 -0.78564 1.22536 -0.91058 1.21669 -3.05549 1.43681 -2.71910 -0.70810 -2.46985 -0.38572 1.71895 2.47182 -1.71729 0.38745 2.76182 -1.39116 0.69804 -1.14826 0.98195 3.07114 -2.75949 -0.69585 1.39323 1.15061 -3.06893 -0.97985 -3.10081 1.10289 -1.01539 0.99469 -1.08479 3.08012 -1.04218 -3.12166 1.04325 3.09926 1.01410 -1.10456 1.04062 -1.04455 3.11998 -0.99617 -3.08133 1.08320 -1.02920 1.09981 -3.10377 -3.03703 -0.90801 1.17158 0.96766 3.09667 -1.10691 -1.10110 1.02779 3.10213 -3.09811 -0.96922 1.10512 0.90702 3.03591 -1.17294</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">0.000070 0.000014 0.007620 0.002413</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.378778e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 5 6 14 4 7 8 15 12 13 10 11 26 12 18 19 13 20 21 22 23 24 25 16 27 28 17 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8883 1.6255 1.6177 1.9341 1.888 1.6177 1.6256 1.9334 1.4783 1.4785 1.4713 1.4713 1.0266 1.5434 1.1144 1.1053 1.5434 1.1053 1.1143 1.1106 1.1036 1.1035 1.1105 1.5246 1.1004 1.101 1.5247 1.101 1.1004 1.1031 1.1032 1.1058 1.1032 1.1032 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 11 9 9 9 12 12 18 9 9 9 13 13 20 3 3 3 10 10 22 4 4 4 11 11 24 1 1 1 16 16 27 2 2 2 17 17 29 14 14 14 31 31 32 15 15 15 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">5 6 14 6 14 14 7 8 15 8 15 15 12 13 11 26 26 12 18 19 18 19 19 13 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 16 27 28 27 28 28 17 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">107.5865 111.5387 94.2596 119.4145 111.3901 109.7668 111.56 107.5913 94.2703 119.4013 109.748 111.392 113.7458 113.7676 118.2212 113.2422 113.246 108.7543 114.4458 108.4126 108.9288 108.8782 107.2992 108.7558 108.4109 114.4376 108.8808 108.939 107.2952 107.046 109.6752 109.7557 110.0817 110.5327 109.7101 107.0553 109.7315 109.6635 110.5386 110.0966 109.7156 109.5134 102.5949 102.4929 115.2515 114.4497 111.0349 109.5206 102.5157 102.6202 114.4312 115.2454 111.0143 111.3067 111.8849 108.6161 108.8109 108.0745 108.0214 111.8875 111.296 108.6183 108.8092 108.0439 108.0601</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 6 14 3 3 3 5 5 5 6 6 6 7 8 15 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 26 26 26 10 10 10 26 26 26 9 9 9 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">3 3 3 14 14 14 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">12 12 12 16 27 28 16 27 28 16 27 28 13 13 13 17 29 30 17 29 30 17 29 30 10 22 23 11 24 25 12 18 19 12 18 19 13 20 21 13 20 21 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">37.4717 -95.2924 151.5049 166.8397 -70.2772 44.9502 -82.3932 40.4899 155.7173 52.1337 175.0169 -69.7558 95.2664 -37.5011 -151.5414 -166.8177 -44.9336 70.2883 -52.0885 69.7956 -174.9824 82.4047 -155.7112 -40.4892 -141.6605 -22.2518 98.3448 141.5094 -98.497 22.0839 158.3369 -79.6127 40.0967 -65.7759 56.2746 175.9839 -158.1179 -39.8748 79.8229 65.9964 -175.7605 -56.0628 -177.688 63.1654 -58.1921 56.9696 -62.177 176.4655 -59.7421 -178.8887 59.7538 177.6298 58.1542 -63.2239 59.6838 -59.7919 178.83 -57.0303 -176.5059 62.116 -58.9701 63.0117 -177.8371 -173.99 -52.0083 67.1429 55.438 177.4198 -63.429 -63.1342 58.8395 177.6838 -177.5646 -55.5909 63.2535 51.9189 173.8926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.0727"
                                 y3="-0.3078"
                                 z3="0.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.0725"
                                 y3="-0.3080"
                                 z3="-0.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.5896" y3="0.3775" z3="0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.5914"
                                 y3="0.3790"
                                 z3="-0.0365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.2971"
                                 y3="-0.9548"
                                 z3="-1.2476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.2925"
                                 y3="-0.9929"
                                 z3="1.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.2969"
                                 y3="-0.9551"
                                 z3="1.2475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.2921"
                                 y3="-0.9930"
                                 z3="-1.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.0009"
                                 y3="-0.4229"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1996"
                                 y3="0.4016"
                                 z3="0.0321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1996"
                                 y3="0.4023"
                                 z3="-0.0321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4482"
                                 y3="-0.4659"
                                 z3="0.0217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4479"
                                 y3="-0.4654"
                                 z3="-0.0217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.0013"
                                 y3="1.2043"
                                 z3="0.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.0014"
                                 y3="1.2040"
                                 z3="-0.0534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.4818"
                                 y3="0.9488"
                                 z3="-0.1192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.4819"
                                 y3="0.9482"
                                 z3="0.1193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.2306"
                                 y3="1.0813"
                                 z3="-0.8290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2116"
                                 y3="1.0326"
                                 z3="0.9296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.2297"
                                 y3="1.0747"
                                 z3="0.8345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.2117"
                                 y3="1.0411"
                                 z3="-0.9243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.4764"
                                 y3="-1.0906"
                                 z3="-0.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.4704"
                                 y3="-1.1187"
                                 z3="0.9020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.4750"
                                 y3="-1.0900"
                                 z3="0.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.4720"
                                 y3="-1.1176"
                                 z3="-0.9023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.0207"
                                 y3="-1.0327"
                                 z3="-0.8170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.6332"
                                 y3="1.8312"
                                 z3="-0.7646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.8007"
                                 y3="1.7042"
                                 z3="1.0057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.6336"
                                 y3="1.8309"
                                 z3="0.7648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.8009"
                                 y3="1.7040"
                                 z3="-1.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.8657"
                                 y3="0.3016"
                                 z3="0.6759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.6921"
                                 y3="0.4613"
                                 z3="-1.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.0368"
                                 y3="1.8916"
                                 z3="-0.0896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.8656"
                                 y3="0.3010"
                                 z3="-0.6760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.6921"
                                 y3="0.4605"
                                 z3="1.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.0370"
                                 y3="1.8907"
                                 z3="0.0897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 1 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.2186999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19NO6S2/c1-3-16(10,11)14-7-5-9-6-8-15-17(12,13)4-2/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:36SSOOO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s14;s15;s10;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 10.145367 0.000000 1.633792 8.689429 0.000000 8.691526 1.632691 7.181370 0.000000 1.448767 10.460961 2.517784 9.069246 0.000000 1.448873 10.470609 2.518157 9.086069 2.534591 0.000000 10.460980 1.448724 9.067109 2.517381 10.883858 10.589540 0.000000 10.470430 1.448795 9.083692 2.517492 10.589341 10.892940 2.534488 0.000000 5.073189 5.074784 3.677055 3.680896 5.467098 5.475539 5.468654 5.476902 0.000000 3.937532 6.312410 2.390125 4.791544 4.501884 4.502275 6.747025 6.769513 1.455236 0.000000 6.312665 3.937498 4.789754 2.391918 6.747316 6.770021 4.501975 4.502159 1.457116 2.400059 0.000000 2.629268 7.522529 1.419272 6.098689 3.156957 3.157213 7.856747 7.867782 2.447774 1.520417 3.750081 0.000000 7.522423 2.629326 6.096332 1.421556 7.856677 7.867907 3.157131 3.157224 2.449265 3.749512 1.520284 4.896292 0.000000 1.774638 11.176892 2.549547 9.628557 2.617341 2.617416 11.564513 11.582968 6.217350 4.868378 7.245929 3.926207 8.612928 0.000000 11.177121 1.774708 9.626965 2.547354 11.564715 11.583368 2.617322 2.617431 6.219104 7.246072 4.868312 8.613359 3.926228 12.003176 0.000000 2.721176 12.617373 3.936981 11.088159 3.109645 3.246504 12.991839 12.973287 7.606552 6.307801 8.699020 5.230522 10.030374 1.512278 13.485775 0.000000 12.617593 2.721262 11.086509 3.935003 12.992023 12.973665 3.109600 3.246586 7.608314 8.699127 6.307791 10.030757 5.230612 13.485792 1.512329 14.965601 0.000000 4.174646 6.503773 2.609431 4.936898 4.566985 5.027676 7.146120 6.859871 2.112350 1.097473 2.646122 2.144777 4.071287 4.853196 7.274506 6.292764 8.764967 0.000000 4.185172 6.496632 2.623327 4.942606 5.037983 4.569892 6.812678 7.163320 2.109130 1.097183 2.671335 2.144520 4.067052 4.872192 7.281692 6.357862 8.731589 1.759377 0.000000 6.502324 4.174299 4.934441 2.611564 7.145147 6.857007 4.564293 5.027720 2.110349 2.645450 1.097280 4.069526 2.142195 7.274209 4.855328 8.764452 6.294245 2.969908 2.443514 0.000000 6.497860 4.186554 4.941234 2.624793 6.815616 7.164516 5.038888 4.573681 2.113770 2.671709 1.097375 4.069500 2.147654 7.280803 4.870958 8.731188 6.357133 2.444489 3.051131 1.759213 0.000000 2.859627 7.636754 2.057123 6.299766 2.847973 3.553658 8.059954 7.779824 2.710325 2.164776 4.056882 1.096169 5.037250 4.308166 8.821521 5.458010 10.213728 2.504322 3.062235 4.621516 4.260084 0.000000 2.862076 7.643266 2.059244 6.314215 3.554979 2.850977 7.776701 8.066140 2.719590 2.164017 4.081040 1.096161 5.046751 4.310863 8.836239 5.516479 10.194752 3.061612 2.492675 4.301895 4.643056 1.780832 0.000000 7.635526 2.860498 6.296208 2.059543 8.058818 7.778819 2.849106 3.554432 2.710543 4.055135 2.164019 5.036038 1.096084 8.819992 4.308893 10.212256 5.458923 4.621895 4.254298 2.497728 3.063978 5.253962 4.945539 0.000000 7.644984 2.860163 6.313436 2.059728 7.778474 8.068131 3.553605 2.848904 2.722497 4.081877 2.164797 5.048451 1.096085 8.837510 4.308958 10.196146 5.514553 4.306946 4.641996 3.060386 2.499765 4.948530 5.261446 1.781116 0.000000 5.173400 5.204485 3.931158 3.955925 5.294514 5.676179 5.704827 5.333670 1.019675 2.041566 2.040692 2.630102 2.654867 6.444340 6.469281 7.751212 7.815985 2.435775 2.955388 2.955011 2.414740 2.457155 2.993892 3.017758 2.495604 0.000000 2.349349 10.942082 2.632707 9.366550 2.847463 3.507057 11.457709 11.296498 6.114604 4.726023 7.018936 4.004892 8.433887 1.094435 11.673179 2.147672 13.174476 4.466473 4.801939 7.087229 6.892200 4.302941 4.634951 8.773621 8.626045 6.301176 0.000000 2.351994 11.106135 2.754748 9.542216 3.521542 2.758909 11.414336 11.643891 6.258887 4.880039 7.195566 4.113009 8.590816 1.093995 11.860078 2.159196 13.333593 4.963864 4.638607 7.060602 7.303311 4.734180 4.366969 8.735612 8.946540 6.649907 1.782736 0.000000 10.942584 2.349469 9.365381 2.630718 11.458188 11.297163 2.847483 3.507091 6.116545 7.019428 4.726130 8.434630 4.005029 11.673452 1.094409 13.174721 2.147567 7.086561 6.893563 4.468896 4.798963 8.775422 8.625183 4.303645 4.633421 6.532488 11.370130 11.437539 0.000000 11.106445 2.352076 9.540800 2.752575 11.414613 11.644373 3.521546 2.758932 6.260656 7.195837 4.879968 8.591360 4.113024 11.860157 1.094022 13.333647 2.159258 7.061228 7.305541 4.967681 4.637543 8.737254 8.945444 4.734792 4.365051 6.435536 11.437347 11.774653 1.782809 0.000000 2.930967 12.971725 4.324321 11.479488 3.446172 2.944514 13.234805 13.366207 7.926968 6.697863 9.093463 5.510566 10.365581 2.162923 13.915555 1.094729 15.371295 6.848154 6.698938 9.129575 9.246983 5.779208 5.583694 10.435886 10.553335 8.096489 3.065742 2.517991 13.585940 13.840886 0.000000 2.945394 12.830592 4.251623 11.331635 2.787581 3.668510 13.271087 13.067080 7.816357 6.586755 8.953032 5.437320 10.236757 2.165174 13.751745 1.094759 15.228839 6.495898 6.807944 9.144784 8.923958 5.445285 5.803224 10.468967 10.287480 7.819834 2.492597 3.075413 13.521865 13.550291 1.768304 0.000000 3.692877 13.292691 4.699570 11.726287 4.116906 4.212567 13.699602 13.689907 8.363051 6.998730 9.355875 6.066518 10.746581 2.153165 14.055076 1.094428 15.548752 6.894031 6.954136 9.348225 9.324957 6.358780 6.405465 10.969288 10.961325 8.563790 2.497312 2.496987 13.697208 13.869253 1.772954 1.771650 0.000000 12.971793 2.931001 11.477586 4.322480 13.234819 13.366449 3.446137 2.944536 7.928608 9.093370 6.697793 10.365780 5.510622 13.915424 2.162934 15.371153 1.094804 9.130889 9.247094 6.849481 6.699536 10.437172 10.551707 5.780158 5.581627 7.999523 13.585542 13.840695 3.065668 2.517942 15.789282 15.563682 15.992504 0.000000 12.830731 2.945415 11.329857 4.249868 13.271183 13.067377 2.787492 3.668494 7.818038 8.953032 6.586741 10.237027 5.437388 13.751697 2.165216 15.228776 1.094741 9.145014 8.923272 6.496035 6.807076 10.470297 10.285950 5.446227 5.801370 8.081006 13.521555 13.550183 2.492516 3.075465 15.563770 15.534152 15.836867 1.768375 0.000000 13.292904 3.692784 11.724779 4.697289 13.699761 13.690271 4.116701 4.212443 8.364725 9.356042 6.998586 10.746981 6.066437 14.055117 2.153068 15.548761 1.094220 9.348131 9.326219 6.896370 6.952319 10.970749 10.960008 6.359464 6.403371 8.619449 13.696997 13.869239 2.497132 2.496935 15.992646 15.836920 16.074800 1.772800 1.771553 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7651294 0.0733395 0.0727819</array>
                  </module>
               </module>
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                            size="224">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="224">0.74095 1.22753 0.97490 1.00673 1.18208 0.30757 1.79733 1.80051 1.80077 0.20925 0.20812 0.20714 0.71146 0.75576 0.76062 0.47187 0.41567 0.20348 0.74095 1.22753 0.97490 1.00674 1.18211 0.30702 1.79735 1.80051 1.80078 0.20925 0.20811 0.20713 0.71170 0.75576 0.76069 0.47146 0.41570 0.20375 1.13230 0.85938 0.92910 0.96019 0.96274 1.15303 1.34828 0.19881 0.42223 0.49934 1.13230 0.85937 0.92913 0.96085 0.96263 1.15259 1.34821 0.19940 0.42251 0.49955 1.13255 0.85904 0.95897 1.01857 1.19471 1.20893 1.00134 0.45054 0.42669 0.30030 1.13255 0.85903 0.95962 1.01734 1.19353 1.20445 1.00605 0.44850 0.41966 0.30384 1.13255 0.85903 0.95929 1.01892 1.19473 1.20883 1.00074 0.44956 0.42572 0.29927 1.13255 0.85903 0.95921 1.01695 1.19379 1.20458 1.00664 0.44974 0.42057 0.30496 1.15933 0.83100 0.83595 0.75633 0.89691 1.01677 1.14764 0.08309 0.23171 0.31709 1.17426 0.81423 0.73417 0.60340 0.81533 0.88180 0.96627 0.01534 0.11051 0.24959 1.17426 0.81423 0.73406 0.60471 0.81546 0.88176 0.96563 0.01534 0.11231 0.25035 1.17431 0.81416 0.74546 0.60563 0.75780 0.87164 0.99696 0.01654 0.10974 0.17707 1.17432 0.81415 0.74587 0.60441 0.75646 0.87083 0.99752 0.01581 0.10906 0.17813 1.17415 0.81415 0.73003 0.68981 0.89772 0.85046 0.98530 0.07787 0.10459 0.23430 1.17415 0.81415 0.72998 0.68977 0.89777 0.85062 0.98506 0.07806 0.10486 0.23404 1.17416 0.81441 0.72213 0.68224 0.84247 0.94541 0.95474 0.09100 0.21243 0.20976 1.17416 0.81441 0.72213 0.68220 0.84258 0.94535 0.95474 0.09115 0.21228 0.20999 0.51979 0.27817 0.51729 0.24620 0.51711 0.24799 0.51979 0.27510 0.51872 0.26357 0.51526 0.23054 0.51515 0.23092 0.51867 0.26188 0.51215 0.24004 0.50663 0.22233 0.50664 0.21900 0.50658 0.22159 0.50675 0.22007 0.51017 0.24035 0.50927 0.23555 0.51019 0.25181 0.51020 0.24095 0.50923 0.23499 0.51030 0.25182</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0658 6.7375 -1.0330</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8166</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.7134 -120.0080 -129.1717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0284 -0.3221 2.0160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9176 -0.3770 -9.5407 -0.0284 -0.3221 2.0160</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.5871 12.6115 1.3393 0.1100 265.5278 3.4935 0.0955 17.3591 -0.5446 1.4840</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14886.4587 -564.5931 -412.7781 1.2762 -17.7459 -0.0114 1.3160 -4.7943 0.2340 -2934.6800 -3233.2762 -167.9134 -1.0973 -1.6210 -0.0217</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.172966"
                                 y3="-0.472907"
                                 z3="-0.010806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.172187"
                                 y3="-0.466432"
                                 z3="0.035457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.62453"
                                 y3="0.30488"
                                 z3="0.739681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.616656"
                                 y3="0.309275"
                                 z3="0.77234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.757122"
                                 y3="-1.105003"
                                 z3="-1.449493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.956323"
                                 y3="-1.393016"
                                 z3="1.064682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.947623"
                                 y3="-1.385871"
                                 z3="1.11721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.769797"
                                 y3="-1.098822"
                                 z3="-1.406984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.000465"
                                 y3="-0.160196"
                                 z3="0.015296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.264188"
                                 y3="0.563997"
                                 z3="0.223071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.260992"
                                 y3="0.56538"
                                 z3="0.232112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.387703"
                                 y3="-0.462365"
                                 z3="0.480799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.38264"
                                 y3="-0.459453"
                                 z3="0.503344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.093809"
                                 y3="1.214836"
                                 z3="-0.221483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.092921"
                                 y3="1.22159"
                                 z3="-0.166719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.565771"
                                 y3="0.957549"
                                 z3="-0.524173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.567926"
                                 y3="0.965927"
                                 z3="-0.455998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.563361"
                                 y3="1.222147"
                                 z3="-0.624971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.155476"
                                 y3="1.206912"
                                 z3="1.115581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.143839"
                                 y3="1.211176"
                                 z3="1.121447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.567263"
                                 y3="1.220964"
                                 z3="-0.615341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.52765"
                                 y3="-1.106942"
                                 z3="-0.412661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.146655"
                                 y3="-1.088223"
                                 z3="1.357188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.133808"
                                 y3="-1.083061"
                                 z3="1.379132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.531929"
                                 y3="-1.106319"
                                 z3="-0.386906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.002856"
                                 y3="-0.733027"
                                 z3="-0.836663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.525867"
                                 y3="1.698721"
                                 z3="-1.030259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.906914"
                                 y3="1.710223"
                                 z3="0.743795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.897059"
                                 y3="1.717087"
                                 z3="0.796736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.532068"
                                 y3="1.705411"
                                 z3="-0.98048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.045455"
                                 y3="0.377703"
                                 z3="0.282404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.701608"
                                 y3="0.419984"
                                 z3="-1.477921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.085268"
                                 y3="1.930497"
                                 z3="-0.602873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.713214"
                                 y3="0.43049"
                                 z3="-1.409502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.040153"
                                 y3="0.384553"
                                 z3="0.353934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.087599"
                                 y3="1.939336"
                                 z3="-0.527176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 1 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.2186999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19NO6S2/c1-3-16(10,11)14-7-5-9-6-8-15-17(12,13)4-2/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:36SSOOO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s14;s15;s10;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 10.345258 0.000000 1.888342 8.858503 0.000000 8.859040 1.887960 7.241261 0.000000 1.625512 10.060021 2.839544 8.778205 0.000000 1.617690 11.214348 2.902712 9.727548 2.800377 0.000000 11.214875 1.617670 9.727656 2.902733 11.011740 11.904064 0.000000 10.059801 1.625568 8.777430 2.839352 9.527015 11.011146 2.800219 0.000000 5.182010 5.181749 3.724899 3.725196 5.065969 6.171977 6.172216 5.065501 0.000000 4.050730 6.521035 2.430070 4.918254 4.217062 5.153090 7.524074 6.467690 1.471265 0.000000 6.521722 4.049785 4.918720 2.430348 6.468049 7.524501 5.153183 4.215200 1.471306 2.525196 0.000000 2.828334 7.572997 1.478319 6.060755 3.123004 3.733910 8.410443 7.429576 2.450898 1.543414 3.798825 0.000000 7.573091 2.828522 6.060210 1.478546 7.430108 8.409812 3.734192 3.123566 2.450905 3.798073 1.543355 4.770397 0.000000 1.934118 11.393654 2.801641 9.803105 2.945572 2.911015 12.391605 11.170334 6.251049 4.893512 7.397340 4.128126 8.670571 0.000000 11.393675 1.933403 9.802590 2.801078 11.170585 12.390996 2.910058 2.945034 6.250745 7.396716 4.892568 8.670407 4.128084 12.186855 0.000000 2.834655 12.829516 4.190070 11.275988 3.605391 3.261892 13.812950 12.536916 7.666435 6.357925 8.867779 5.462464 10.101216 1.524628 13.665920 0.000000 12.829605 2.834210 11.275536 4.189575 12.537248 13.812400 3.260570 3.605148 7.666213 8.867295 6.356993 10.101097 5.462531 13.666015 1.524692 15.133853 0.000000 4.034806 6.975319 2.636678 5.442279 4.036777 5.384433 8.139523 6.790238 2.182535 1.114380 3.023723 2.177119 4.435290 4.548386 7.669983 6.009085 9.136444 0.000000 4.497862 6.633706 2.655408 4.867937 4.989630 5.459886 7.561517 6.840219 2.100870 1.105319 2.651678 2.169750 3.958518 5.116145 7.360962 6.621394 8.867112 1.787770 0.000000 6.634769 4.496813 4.868723 2.655208 6.840742 7.562893 5.460862 4.987647 2.100872 2.650380 1.105303 3.960172 2.169719 7.361184 5.113990 8.867339 6.619469 3.221650 2.299326 0.000000 6.976055 4.033153 5.443345 2.637584 6.789975 8.140007 5.383760 4.032906 2.182447 3.025170 1.114347 4.435861 2.177176 7.671192 4.547839 9.137287 6.008194 3.130639 3.226389 1.787684 0.000000 2.749760 7.739416 2.127035 6.415793 2.458773 3.744353 8.616761 7.364881 2.732424 2.189185 4.191205 1.110556 5.036790 4.259658 8.932905 5.445844 10.306276 2.529741 3.093914 4.605106 4.714715 0.000000 3.377659 7.463179 2.122773 5.959094 3.833050 3.833019 8.103303 7.448360 2.695930 2.189703 3.951234 1.103567 4.651764 4.834905 8.691843 6.090281 10.093575 3.099515 2.511663 4.021214 4.797540 1.810490 0.000000 7.462784 3.378970 5.957661 2.122648 7.448927 8.102171 3.834773 3.835509 2.695709 3.949133 2.189707 4.651486 1.103543 8.691143 4.834837 10.092992 6.090624 4.795776 4.016568 2.511964 3.099584 4.994025 4.280522 0.000000 7.740030 2.749329 6.415814 2.127062 7.366094 8.616248 3.742657 2.459404 2.733119 4.191960 2.189302 5.036900 1.110526 8.934119 4.260083 10.307373 5.446123 4.716972 4.604938 3.093980 2.529626 5.059645 4.993129 1.810506 0.000000 5.247745 5.249157 4.089014 4.090824 4.813659 6.289874 6.291589 4.814852 1.026636 2.100168 2.100249 2.742942 2.744783 6.429770 6.431038 7.761431 7.762837 2.514071 2.986025 2.985961 2.512853 2.592885 3.091851 3.094063 2.595735 0.000000 2.424828 10.966859 2.947976 9.421553 2.937276 3.759375 12.073413 10.675620 5.922737 4.584795 6.995677 4.098983 8.339912 1.100374 11.660599 2.228602 13.126850 4.011587 4.893549 7.025135 7.121299 4.152406 4.988590 8.497887 8.556297 6.042983 0.000000 2.423667 11.313092 2.680351 9.626103 3.749404 3.120177 12.257867 11.247610 6.238214 4.810394 7.276768 4.144171 8.572165 1.100954 12.044245 2.219475 13.548609 4.580196 4.792464 7.078474 7.612486 4.548982 4.727272 8.535766 8.968025 6.587313 1.814551 0.000000 11.313428 2.423374 9.625915 2.680069 11.248169 12.257537 3.119873 3.749193 6.238240 7.276137 4.810234 8.572462 4.144219 12.044499 1.100966 13.548782 2.219320 7.610787 7.078149 4.791084 4.581183 8.967358 8.537283 4.726740 4.549367 6.588830 11.568124 11.804094 0.000000 10.967364 2.424571 9.421450 2.947944 10.676414 12.073362 3.758857 2.937122 5.922920 6.995745 4.583900 8.340105 4.099667 11.660950 1.100384 13.127106 2.228595 7.120747 7.026038 4.890697 4.010947 8.555163 8.498933 4.989139 4.154394 6.044737 11.058049 11.568209 1.814346 0.000000 3.010101 13.246872 4.445108 11.672599 4.001378 2.848136 14.128459 13.010183 8.067376 6.784086 9.308475 5.723219 10.463977 2.182571 14.170658 1.103125 15.641897 6.599543 6.989535 9.265086 9.691305 5.756167 6.172516 10.341859 10.701932 8.201301 3.133129 2.561611 14.016141 13.700614 0.000000 3.056749 12.992715 4.642582 11.540322 3.316081 3.577403 14.010615 12.563747 7.865997 6.659917 9.125434 5.731728 10.314595 2.189850 13.879872 1.103205 15.313427 6.248925 7.085009 9.253358 9.343317 5.498738 6.416388 10.351681 10.404095 7.816611 2.563088 3.133953 13.848476 13.305260 1.794091 0.000000 3.822094 13.487507 4.933889 11.893469 4.583403 4.284727 14.521674 13.231631 8.373599 7.005472 9.482263 6.273944 10.794103 2.150241 14.202599 1.105757 15.683573 6.560298 7.176258 9.416322 9.678581 6.336350 6.944180 10.836945 11.045078 8.518612 2.605170 2.570459 14.053822 13.624429 1.787867 1.787332 0.000000 12.993310 3.057645 11.540329 4.642942 12.564577 14.010817 3.577813 3.317002 7.866372 9.125615 6.659149 10.314986 5.732887 13.880219 2.189908 15.313686 1.103165 9.343289 9.253784 7.083209 6.247260 10.403494 10.352684 6.418496 5.500291 7.818666 13.305093 13.848548 3.133885 2.562593 15.849321 15.414977 15.890019 0.000000 13.245935 3.008461 11.671332 4.443878 13.009280 14.126793 2.845290 3.999558 8.066163 9.306992 6.782667 10.462961 5.722074 14.170017 2.182527 15.641109 1.103170 9.689546 9.263691 6.987956 6.598287 10.700033 10.341501 6.171697 5.754310 8.201504 13.699633 14.015352 2.562142 3.133021 16.085769 15.848028 16.227589 1.794076 0.000000 13.488073 3.821505 11.893289 4.933069 13.232744 14.521374 4.282581 4.583915 8.373714 9.482106 7.004772 10.794263 6.273971 14.203192 2.150309 15.684129 1.105735 9.678065 9.416449 7.173839 6.560382 11.044294 10.837753 6.943811 6.337283 8.520585 13.624883 14.053976 2.569163 2.605944 16.228665 15.890607 16.173046 1.787535 1.787724 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3779220 0.0709643 0.0702768</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= 205 205 207 207 207 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 11026 NPrTT= 53713 LenC2= 7894 LenP2D= 23792.</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= 224 RedAO= T EigKep= 5.08D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36.</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">-1615.87321641388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.20338661986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330170205981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.48373854451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280351924654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.10929646789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.374442076623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.66968196011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.560385492221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.78666443610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116982475988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81200571098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025341274878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81337600062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001370289641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81359971080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223710183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81360991571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010204910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81355122521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058690497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81355075161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000473600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81355157476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000823147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81355177340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81355181984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81355182386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81355182419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.81355182422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1616.81355182</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.614521128920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.878135180332e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.114089678705e+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=323400086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172286 IEndB=      172286 NGot=  4160749568 MDV=  3843044683</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3843044683 LenY=  3842994066</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.58842416e-02 2.65075048e+00 -4.06410698e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012291862 0.104764401 0.003079001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012788433 0.104839456 -0.001446213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055835422 0.062644960 -0.000332123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057428849 0.062077221 -0.002064835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025606106 -0.089156611 -0.156768208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025542320 -0.094106131 0.153271561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025859989 -0.089112128 0.156229809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025302386 -0.094358331 -0.154013248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001227591 -0.008389623 0.009969672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011384329 0.004972232 0.001391837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010737587 0.004550870 0.001578195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021544450 -0.022250991 0.003093668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020705666 -0.021650032 0.003256557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017173892 0.048169286 -0.000572709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017372784 0.048075574 0.000484076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007068203 -0.008188497 -0.000611893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006990751 -0.008278383 0.000542696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004164896 0.009941675 -0.009294986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001762047 0.001173063 0.005589930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001826408 0.001326788 0.005553002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003975497 0.009492999 -0.009579460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001836442 -0.006126077 -0.007454144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003609799 -0.004947160 0.005534120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003768165 -0.004653203 0.005664776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001668993 -0.006340845 -0.007165986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264268 -0.009021567 -0.006030267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005037279 0.001652423 -0.002685225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004234042 0.000564494 0.004078535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005072424 0.001620377 0.002700310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004212949 0.000589180 -0.004057499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003727313 -0.003015765 0.004863035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001659727 -0.002167925 -0.005525946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001532964 0.005184368 0.000581211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003724383 -0.003011923 -0.004824824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001642853 -0.002166646 0.005526983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617600 0.005302471 -0.000561407</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.156768208</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.040602758</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">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">-1616.97184847174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97211195781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263486076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97209342805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018529757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97211439033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020962278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216685602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052465687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216208873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004767292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216742012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005331390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216749179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216765645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216767571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216767731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216767732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216767734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97216767737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1616.97216768</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.611081409006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.721573088359e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.039353467141e+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=323400086.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172286 IEndB=      172286 NGot=  4160749568 MDV=  3843044683</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3843044683 LenY=  3842994066</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=  25200 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">
                  <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="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-88.305841 -88.305831 -18.803033 -18.803029 -18.784579 -18.784509 -18.783077 -18.783017 -13.999962 -9.974719 -9.974644 -9.953722 -9.953710 -9.937848 -9.937835 -9.925806 -9.925749 -7.897216 -7.897203 -5.917096 -5.917087 -5.915808 -5.915793 -5.913961 -5.913947 -0.994971 -0.994957 -0.919578 -0.919108 -0.895644 -0.895580 -0.838363 -0.755075 -0.754573 -0.702537 -0.667425 -0.647618 -0.622001 -0.575838 -0.570253 -0.559324 -0.550979 -0.485149 -0.478840 -0.463381 -0.457359 -0.457202 -0.447577 -0.444780 -0.428113 -0.414667 -0.409855 -0.407048 -0.404388 -0.389793 -0.384446 -0.375602 -0.371096 -0.369351 -0.352986 -0.351216 -0.349106 -0.349017 -0.339244 -0.325130 -0.320760 -0.271415 -0.268566 -0.261703 -0.260837 -0.258541 -0.258449 -0.255714 -0.254355 -0.241600 -0.238880 -0.186180 -0.125044 -0.123638 -0.066191 -0.065744 -0.014945 -0.014643 0.012118 0.012741 0.035637 0.066260 0.071257 0.085566 0.085675 0.088674 0.092988 0.101218 0.107141 0.116458 0.132328 0.133456 0.135782 0.135905 0.138738 0.153272 0.154612 0.165395 0.165866 0.171422 0.171969 0.172715 0.180078 0.192947 0.205228 0.214694 0.228643 0.233289 0.240906 0.241395 0.243607 0.243884 0.253766 0.253840 0.267214 0.270518 0.272088 0.273120 0.278648 0.285579 0.298477 0.312322 0.333204 0.344172 0.359292 0.377017 0.401114 0.407898 0.422376 0.426074 0.482545 0.487162 0.496093 0.517827 0.525238 0.547654 0.577752 0.595658 0.610131 0.618566 0.622429 0.632411 0.643162 0.678362 0.694199 0.699843 0.711424 0.720158 0.735406 0.740391 0.755365 0.760886 0.762250 0.776938 0.817079 0.833019 0.844432 0.849814 0.853286 0.866607 0.894183 0.918999 0.926459 0.932861 0.943279 0.952544 0.994586 0.999954 1.006037 1.008786 1.026668 1.046629 1.054211 1.060794 1.063766 1.069122 1.070281 1.086927 1.099651 1.105927 1.121125 1.135901 1.155861 1.194474 1.201044 1.220299 1.294865 1.353249 1.362193 1.414223 1.427073 1.480340 1.653431 1.654491 5.049789 5.050106 5.066865 5.068661 5.144725 5.154953 7.223246 7.228544 22.469312 22.469834 22.470057 22.521343 22.580931 22.588565 22.592187 22.614215 31.474460 41.387537 41.388110 41.399882 41.401747 41.473837 41.475891 191.441584 191.447499</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">121.098218 121.098218 29.118829 29.118831 29.119048 29.119049 29.118746 29.118745 22.049527 15.955775 15.955765 15.958221 15.958654 15.958232 15.959431 15.956882 15.956883 18.406450 18.406453 17.469034 17.469031 17.474482 17.474488 17.476515 17.476524 2.578310 2.578614 2.649476 2.665957 2.876852 2.876827 1.810032 1.614731 1.609875 1.628759 2.030648 2.123469 1.851541 1.921634 2.092867 1.490919 1.867296 1.641868 1.674997 1.123507 1.229906 1.235230 1.865147 1.987503 1.183884 1.381652 1.597184 2.165116 2.184229 1.431931 1.489768 1.344588 1.246844 1.274256 1.450975 1.478488 1.298729 1.442509 1.856276 1.561692 1.503090 2.295114 2.267803 2.182896 2.194477 2.159169 2.164369 2.317830 2.306722 2.392989 2.372233 1.697898 3.335396 3.361397 2.922967 2.923157 2.769224 2.766003 2.849361 2.887101 1.680606 1.429634 1.108766 1.177711 1.167573 1.129687 1.698487 1.286584 1.357585 1.416970 1.229834 1.184830 1.017366 1.017039 1.298282 1.075224 1.773357 1.164613 1.172840 1.348573 1.227250 1.227069 1.487545 1.296706 1.593235 1.550290 1.451899 1.641253 1.404743 1.460090 1.400113 1.416471 1.356733 1.350769 1.431352 1.412683 1.468469 1.433533 1.300574 1.526999 1.346097 2.119193 1.948452 2.059451 2.312411 2.012494 2.558795 2.274446 2.543548 2.687863 2.172764 2.565621 2.560916 2.814331 2.773343 2.366710 2.562954 2.599178 2.606052 2.534506 2.472695 2.584132 2.553717 2.421628 2.647069 2.624336 2.652050 2.615799 2.676135 2.653875 2.603533 2.714404 2.625810 2.575972 2.798127 2.748555 2.796934 2.892491 2.824847 3.037519 3.085785 2.989581 3.026789 2.915704 3.022525 2.944385 2.896315 2.787403 2.951197 2.954243 2.814751 2.596796 2.541742 2.613254 2.603775 2.591892 2.741872 2.960811 2.731087 2.791212 2.692424 2.732926 2.683823 2.890287 2.745189 2.823702 3.023845 4.761611 4.634278 4.793007 4.747877 3.674193 4.887958 4.967788 13.857612 13.855541 13.869517 13.870068 13.800730 13.800404 29.675346 29.678259 57.407193 57.408583 57.408219 57.409864 57.380094 57.381407 57.380765 57.381306 80.073576 105.857367 105.857313 105.856719 105.856507 105.847892 105.847673 495.198722 495.205236</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.611081409006D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7006.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 04:14:15 2017</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.218246 1.218587 -0.465404 -0.466530 -0.551645 -0.544581 -0.548641 -0.548013 -0.275815 -0.364902 -0.368103 -0.269306 -0.266566 -0.558390 -0.558463 -0.648738 -0.648964 0.202039 0.236513 0.234897 0.205107 0.217712 0.254198 0.253931 0.219447 0.247808 0.271039 0.274353 0.271832 0.273184 0.249484 0.255174 0.237996 0.248854 0.255785 0.237874</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="72">-18.78451 -18.78308 -18.78302 -13.99996 -9.97472 -9.97464 -9.95372 -9.95371 -9.93785 -9.93784 -9.92581 -9.92575 -7.89722 -7.89720 -5.91710 -5.91709 -5.91581 -5.91579 -5.91396 -5.91395 -0.99497 -0.99496 -0.91958 -0.91911 -0.89564 -0.89558 -0.83836 -0.75507 -0.75457 -0.70254 -0.66742 -0.64762 -0.62200 -0.57584 -0.57025 -0.55932 -0.55098 -0.48515 -0.47884 -0.46338 -0.45736 -0.45720 -0.44758 -0.44478 -0.42811 -0.41467 -0.40985 -0.40705 -0.40439 -0.38979 -0.38445 -0.37560 -0.37110 -0.36935 -0.35299 -0.35122 -0.34911 -0.34902 -0.33924 -0.32513 -0.32076 -0.27141 -0.26857 -0.26170 -0.26084 -0.25854 -0.25845 -0.25571 -0.25436 -0.24160 -0.23888 -0.18618</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12504 -0.12364 -0.06619 -0.06574 -0.01495 -0.01464 0.01212 0.01274 0.03564 0.06626 0.07126 0.08557 0.08568 0.08867 0.09299 0.10122 0.10714 0.11646 0.13233 0.13346 0.13578 0.13591 0.13874 0.15327 0.15461 0.16539 0.16587 0.17142 0.17197 0.17271 0.18008 0.19295 0.20523 0.21469 0.22864 0.23329 0.24091 0.24139 0.24361 0.24388 0.25377 0.25384 0.26721 0.27052 0.27209 0.27312 0.27865 0.28558 0.29848 0.31232 0.33320 0.34417 0.35929 0.37702 0.40111 0.40790 0.42238 0.42607 0.48254 0.48716 0.49609 0.51783 0.52524 0.54765 0.57775 0.59566 0.61013 0.61857 0.62243 0.63241 0.64316 0.67836 0.69420 0.69984 0.71142 0.72016 0.73541 0.74039 0.75537 0.76089 0.76225 0.77694 0.81708 0.83302 0.84443 0.84981 0.85329 0.86661 0.89418 0.91900 0.92646 0.93286 0.94328 0.95254 0.99459 0.99995 1.00604 1.00879 1.02667 1.04663 1.05421 1.06079 1.06377 1.06912 1.07028 1.08693 1.09965 1.10593 1.12113 1.13590 1.15586 1.19447 1.20104 1.22030 1.29487 1.35325 1.36219 1.41422 1.42707 1.48034 1.65343 1.65449 5.04979 5.05011 5.06687 5.06866 5.14472 5.15495 7.22325 7.22854 22.46931 22.46983 22.47006 22.52134 22.58093 22.58856 22.59219 22.61422 31.47446 41.38754 41.38811 41.39988 41.40175 41.47384 41.47589 191.44158 191.44750</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        </list>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.037760 1.037959 -0.412455 -0.412597 -0.532426 -0.512024 -0.512091 -0.532434 -0.315998 -0.350949 -0.351035 -0.267349 -0.267162 -0.514895 -0.515161 -0.630437 -0.630473 0.205287 0.224452 0.224388 0.205472 0.230499 0.237962 0.237992 0.230566 0.263180 0.277787 0.285790 0.285775 0.277827 0.261263 0.248331 0.237805 0.248319 0.261298 0.237772</array>
                     </list>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.97542534e-03 3.22023458e+00 -6.46422276e-01</array>
                  </module>
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               <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">0.0050 8.1850 -1.6430</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.3483</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.5012 -122.1523 -128.3366</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.4956 -6.1556 -12.3399 -0.0131 -0.1559 -1.2500</array>
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            <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">3.617E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.497E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.7509896,-4.5765651,-9.1744245,-0.0097722,-0.1158731,-0.9293483</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H19N1O6S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0019754 3.2202346 -0.6464223</array>
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               </module>
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            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000024283 -0.000021897 0.000010836</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009949 -0.000003621 0.000005267</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011670 0.000012843 0.000005713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008359 0.000009480 -0.000003402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001788 -0.000002292 -0.000005014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000872 0.000007993 -0.000004189</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004261 0.000017963 0.000007316</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004546 -0.000024797 0.000009949</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002147 0.000001790 0.000003237</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002874 -0.000000827 0.000010297</array>
                     </property>
                     <property dictRef="cc:force">
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                        <array dataType="xsd:double" id="a1.35" size="3">0.000002807 0.000004318 -0.000020161</array>
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                        id="a2"
                        x3="-5.1721869"
                        y3="-0.46643218"
                        z3="0.03545729"/>
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                        id="a3"
                        x3="3.62453"
                        y3="0.3048798"
                        z3="0.73968067"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6166565"
                        y3="0.30927468"
                        z3="0.77234014"/>
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                        id="a5"
                        x3="4.75712158"
                        y3="-1.10500291"
                        z3="-1.4494926"/>
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                        x3="5.95632307"
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                        z3="-1.40698423"/>
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                        y3="-0.16019571"
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                        x3="8.04545549"
                        y3="0.3777033"
                        z3="0.28240405"/>
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                        id="a32"
                        x3="7.7016079"
                        y3="0.41998372"
                        z3="-1.47792093"/>
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                        x3="8.08526762"
                        y3="1.93049724"
                        z3="-0.60287282"/>
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                        x3="-7.71321379"
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                        z3="-1.40950209"/>
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                        x3="-8.04015349"
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                        z3="0.35393428"/>
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                        id="a36"
                        x3="-8.08759863"
                        y3="1.93933609"
                        z3="-0.52717573"/>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.2186999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H19NO6S2/c1-3-16(10,11)14-7-5-9-6-8-15-17(12,13)4-2/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:36SSOOO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s14;s15;s10;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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         </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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031881</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H19NO6S2)]</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">
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                        id="a2"
                        x3="-5.17219"
                        y3="-0.46643"
                        z3="0.03546"/>
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                        id="a3"
                        x3="3.62453"
                        y3="0.30488"
                        z3="0.73968"/>
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                        id="a4"
                        x3="-3.61666"
                        y3="0.30928"
                        z3="0.77234"/>
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                        id="a5"
                        x3="4.75712"
                        y3="-1.1050"
                        z3="-1.44949"/>
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                        id="a6"
                        x3="5.95632"
                        y3="-1.39302"
                        z3="1.06468"/>
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                        id="a7"
                        x3="-5.94762"
                        y3="-1.38587"
                        z3="1.11721"/>
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                        x3="-4.7698"
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                        z3="-1.40698"/>
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                        x3="0.00047"
                        y3="-0.1602"
                        z3="0.0153"/>
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                        id="a10"
                        x3="1.26419"
                        y3="0.5640"
                        z3="0.22307"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26099"
                        y3="0.56538"
                        z3="0.23211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3877"
                        y3="-0.46237"
                        z3="0.4808"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.38264"
                        y3="-0.45945"
                        z3="0.50334"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.09381"
                        y3="1.21484"
                        z3="-0.22148"/>
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                        id="a15"
                        x3="-6.09292"
                        y3="1.22159"
                        z3="-0.16672"/>
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                        id="a16"
                        x3="7.56577"
                        y3="0.95755"
                        z3="-0.52417"/>
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                        id="a17"
                        x3="-7.56793"
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                        z3="-0.4560"/>
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                        id="a18"
                        x3="1.56336"
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                        z3="-0.62497"/>
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                        x3="1.15548"
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                        id="a20"
                        x3="-1.14384"
                        y3="1.21118"
                        z3="1.12145"/>
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                        id="a21"
                        x3="-1.56726"
                        y3="1.22096"
                        z3="-0.61534"/>
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                        id="a22"
                        x3="2.52765"
                        y3="-1.10694"
                        z3="-0.41266"/>
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                        id="a23"
                        x3="2.14665"
                        y3="-1.08822"
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                        id="a24"
                        x3="-2.13381"
                        y3="-1.08306"
                        z3="1.37913"/>
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                        id="a25"
                        x3="-2.53193"
                        y3="-1.10632"
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                        x3="-0.00286"
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                        id="a27"
                        x3="5.52587"
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                        z3="-1.03026"/>
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                        x3="5.90691"
                        y3="1.71022"
                        z3="0.7438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.89706"
                        y3="1.71709"
                        z3="0.79674"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.53207"
                        y3="1.70541"
                        z3="-0.98048"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.04546"
                        y3="0.3777"
                        z3="0.2824"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.70161"
                        y3="0.41998"
                        z3="-1.47792"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.08527"
                        y3="1.9305"
                        z3="-0.60287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.71321"
                        y3="0.43049"
                        z3="-1.4095"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.04015"
                        y3="0.38455"
                        z3="0.35393"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.0876"
                        y3="1.93934"
                        z3="-0.52718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C 8 H 19 N 1 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.2186999999999</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/C8H19NO6S2/c1-3-16(10,11)14-7-5-9-6-8-15-17(12,13)4-2/h9H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:36SSOOO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s14;s15;s10;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19501.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=000031881-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000031881</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000243 0.000072 0.067206 0.028770</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.188215e-05</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">1454.1659868778</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="5.172966"
                                 y3="-0.472907"
                                 z3="-0.010806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.172187"
                                 y3="-0.466432"
                                 z3="0.035457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.62453"
                                 y3="0.30488"
                                 z3="0.739681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.616656"
                                 y3="0.309275"
                                 z3="0.77234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.757122"
                                 y3="-1.105003"
                                 z3="-1.449493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.956323"
                                 y3="-1.393016"
                                 z3="1.064682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.947623"
                                 y3="-1.385871"
                                 z3="1.11721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.769797"
                                 y3="-1.098822"
                                 z3="-1.406984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.000465"
                                 y3="-0.160196"
                                 z3="0.015296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.264188"
                                 y3="0.563997"
                                 z3="0.223071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.260992"
                                 y3="0.56538"
                                 z3="0.232112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.387703"
                                 y3="-0.462365"
                                 z3="0.480799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.38264"
                                 y3="-0.459453"
                                 z3="0.503344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.093809"
                                 y3="1.214836"
                                 z3="-0.221483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.092921"
                                 y3="1.22159"
                                 z3="-0.166719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.565771"
                                 y3="0.957549"
                                 z3="-0.524173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.567926"
                                 y3="0.965927"
                                 z3="-0.455998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.563361"
                                 y3="1.222147"
                                 z3="-0.624971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.155476"
                                 y3="1.206912"
                                 z3="1.115581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.143839"
                                 y3="1.211176"
                                 z3="1.121447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.567263"
                                 y3="1.220964"
                                 z3="-0.615341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.52765"
                                 y3="-1.106942"
                                 z3="-0.412661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.146655"
                                 y3="-1.088223"
                                 z3="1.357188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.133808"
                                 y3="-1.083061"
                                 z3="1.379132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.531929"
                                 y3="-1.106319"
                                 z3="-0.386906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.002856"
                                 y3="-0.733027"
                                 z3="-0.836663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.525867"
                                 y3="1.698721"
                                 z3="-1.030259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.906914"
                                 y3="1.710223"
                                 z3="0.743795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.897059"
                                 y3="1.717087"
                                 z3="0.796736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.532068"
                                 y3="1.705411"
                                 z3="-0.98048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.045455"
                                 y3="0.377703"
                                 z3="0.282404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.701608"
                                 y3="0.419984"
                                 z3="-1.477921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.085268"
                                 y3="1.930497"
                                 z3="-0.602873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.713214"
                                 y3="0.43049"
                                 z3="-1.409502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.040153"
                                 y3="0.384553"
                                 z3="0.353934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.087599"
                                 y3="1.939336"
                                 z3="-0.527176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 1 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.2186999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19NO6S2/c1-3-16(10,11)14-7-5-9-6-8-15-17(12,13)4-2/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:36SSOOO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s14;s15;s10;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 10.345258 0.000000 1.888343 8.858503 0.000000 8.859040 1.887960 7.241261 0.000000 1.625513 10.060021 2.839545 8.778205 0.000000 1.617691 11.214348 2.902712 9.727548 2.800377 0.000000 11.214875 1.617671 9.727655 2.902734 11.011740 11.904064 0.000000 10.059802 1.625568 8.777430 2.839353 9.527016 11.011146 2.800219 0.000000 5.182011 5.181748 3.724900 3.725196 5.065970 6.171977 6.172216 5.065501 0.000000 4.050730 6.521036 2.430070 4.918254 4.217063 5.153090 7.524074 6.467691 1.471265 0.000000 6.521723 4.049785 4.918721 2.430347 6.468050 7.524502 5.153182 4.215201 1.471307 2.525197 0.000000 2.828335 7.572997 1.478319 6.060755 3.123005 3.733909 8.410442 7.429577 2.450899 1.543415 3.798826 0.000000 7.573091 2.828522 6.060211 1.478546 7.430108 8.409812 3.734191 3.123566 2.450905 3.798073 1.543355 4.770397 0.000000 1.934118 11.393654 2.801641 9.803104 2.945572 2.911016 12.391604 11.170334 6.251049 4.893512 7.397340 4.128126 8.670571 0.000000 11.393675 1.933402 9.802590 2.801078 11.170585 12.390996 2.910058 2.945034 6.250745 7.396717 4.892567 8.670408 4.128084 12.186855 0.000000 2.834654 12.829516 4.190070 11.275987 3.605391 3.261892 13.812949 12.536916 7.666436 6.357925 8.867779 5.462464 10.101216 1.524628 13.665920 0.000000 12.829605 2.834210 11.275536 4.189575 12.537248 13.812400 3.260570 3.605148 7.666212 8.867295 6.356992 10.101097 5.462530 13.666015 1.524692 15.133853 0.000000 4.034805 6.975319 2.636678 5.442278 4.036778 5.384433 8.139523 6.790238 2.182535 1.114379 3.023724 2.177119 4.435290 4.548386 7.669984 6.009085 9.136444 0.000000 4.497862 6.633707 2.655408 4.867937 4.989630 5.459885 7.561517 6.840220 2.100872 1.105320 2.651678 2.169751 3.958519 5.116145 7.360962 6.621394 8.867112 1.787771 0.000000 6.634769 4.496813 4.868723 2.655207 6.840743 7.562892 5.460862 4.987647 2.100872 2.650380 1.105303 3.960171 2.169719 7.361184 5.113990 8.867339 6.619469 3.221650 2.299326 0.000000 6.976055 4.033153 5.443345 2.637584 6.789976 8.140007 5.383760 4.032906 2.182447 3.025170 1.114347 4.435862 2.177176 7.671192 4.547839 9.137287 6.008194 3.130639 3.226391 1.787685 0.000000 2.749761 7.739416 2.127035 6.415793 2.458774 3.744353 8.616760 7.364881 2.732424 2.189184 4.191205 1.110556 5.036790 4.259659 8.932905 5.445844 10.306276 2.529740 3.093914 4.605105 4.714715 0.000000 3.377659 7.463179 2.122773 5.959094 3.833051 3.833018 8.103303 7.448360 2.695930 2.189703 3.951235 1.103567 4.651765 4.834905 8.691843 6.090281 10.093575 3.099515 2.511664 4.021214 4.797541 1.810490 0.000000 7.462785 3.378970 5.957662 2.122648 7.448927 8.102171 3.834773 3.835509 2.695709 3.949133 2.189708 4.651487 1.103544 8.691144 4.834837 10.092992 6.090623 4.795776 4.016569 2.511964 3.099585 4.994025 4.280522 0.000000 7.740030 2.749329 6.415814 2.127061 7.366095 8.616248 3.742657 2.459404 2.733118 4.191960 2.189302 5.036901 1.110526 8.934119 4.260083 10.307373 5.446122 4.716972 4.604939 3.093979 2.529626 5.059645 4.993129 1.810506 0.000000 5.247746 5.249157 4.089015 4.090823 4.813659 6.289874 6.291588 4.814852 1.026636 2.100169 2.100249 2.742943 2.744783 6.429770 6.431038 7.761431 7.762837 2.514071 2.986026 2.985961 2.512854 2.592885 3.091851 3.094063 2.595735 0.000000 2.424828 10.966859 2.947976 9.421552 2.937277 3.759376 12.073413 10.675620 5.922738 4.584795 6.995677 4.098983 8.339912 1.100373 11.660600 2.228602 13.126850 4.011588 4.893549 7.025135 7.121299 4.152406 4.988590 8.497888 8.556298 6.042984 0.000000 2.423666 11.313092 2.680351 9.626103 3.749404 3.120177 12.257866 11.247610 6.238214 4.810394 7.276769 4.144171 8.572165 1.100954 12.044245 2.219475 13.548609 4.580196 4.792464 7.078473 7.612486 4.548982 4.727272 8.535766 8.968025 6.587314 1.814551 0.000000 11.313428 2.423374 9.625915 2.680069 11.248169 12.257536 3.119873 3.749193 6.238239 7.276137 4.810234 8.572462 4.144218 12.044498 1.100965 13.548782 2.219320 7.610787 7.078149 4.791084 4.581182 8.967358 8.537283 4.726740 4.549366 6.588830 11.568124 11.804094 0.000000 10.967365 2.424571 9.421450 2.947945 10.676415 12.073362 3.758858 2.937122 5.922920 6.995746 4.583900 8.340106 4.099667 11.660950 1.100384 13.127106 2.228595 7.120747 7.026039 4.890697 4.010947 8.555162 8.498933 4.989140 4.154394 6.044737 11.058049 11.568209 1.814346 0.000000 3.010100 13.246872 4.445108 11.672598 4.001377 2.848136 14.128458 13.010182 8.067375 6.784085 9.308475 5.723219 10.463977 2.182571 14.170657 1.103125 15.641896 6.599542 6.989534 9.265085 9.691304 5.756167 6.172515 10.341859 10.701932 8.201301 3.133129 2.561611 14.016140 13.700614 0.000000 3.056748 12.992715 4.642583 11.540322 3.316081 3.577404 14.010615 12.563747 7.865997 6.659917 9.125434 5.731728 10.314595 2.189850 13.879872 1.103206 15.313427 6.248925 7.085009 9.253358 9.343318 5.498738 6.416388 10.351681 10.404095 7.816611 2.563088 3.133954 13.848476 13.305260 1.794091 0.000000 3.822093 13.487507 4.933889 11.893469 4.583403 4.284727 14.521674 13.231631 8.373600 7.005472 9.482263 6.273945 10.794104 2.150241 14.202599 1.105757 15.683573 6.560299 7.176258 9.416322 9.678582 6.336350 6.944180 10.836946 11.045079 8.518613 2.605170 2.570459 14.053822 13.624430 1.787867 1.787331 0.000000 12.993310 3.057645 11.540329 4.642942 12.564578 14.010817 3.577814 3.317002 7.866372 9.125616 6.659149 10.314987 5.732887 13.880219 2.189908 15.313686 1.103164 9.343289 9.253785 7.083210 6.247260 10.403494 10.352685 6.418496 5.500291 7.818666 13.305093 13.848548 3.133885 2.562593 15.849321 15.414977 15.890019 0.000000 13.245935 3.008460 11.671331 4.443878 13.009280 14.126792 2.845290 3.999558 8.066162 9.306991 6.782666 10.462961 5.722073 14.170016 2.182527 15.641108 1.103170 9.689546 9.263691 6.987956 6.598286 10.700032 10.341501 6.171696 5.754309 8.201503 13.699632 14.015351 2.562142 3.133020 16.085768 15.848028 16.227588 1.794075 0.000000 13.488074 3.821505 11.893290 4.933069 13.232744 14.521375 4.282581 4.583915 8.373714 9.482107 7.004772 10.794264 6.273971 14.203193 2.150309 15.684129 1.105736 9.678066 9.416450 7.173840 6.560382 11.044294 10.837753 6.943812 6.337283 8.520585 13.624883 14.053976 2.569164 2.605944 16.228664 15.890607 16.173047 1.787534 1.787724 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H19NO6S2</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="-5.172736"
                                 y3="-0.380432"
                                 z3="0.106722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.172523"
                                 y3="-0.380073"
                                 z3="0.106753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.620491"
                                 y3="0.225905"
                                 z3="-0.781382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.62077"
                                 y3="0.225965"
                                 z3="-0.781603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.763719"
                                 y3="-0.701246"
                                 z3="1.646877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.95181"
                                 y3="-1.503308"
                                 z3="-0.758793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.952254"
                                 y3="-1.503048"
                                 z3="-0.758004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.763297"
                                 y3="-0.700682"
                                 z3="1.646953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.000015"
                                 y3="-0.078081"
                                 z3="0.039841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.262335"
                                 y3="0.587061"
                                 z3="-0.318879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.26286"
                                 y3="0.587421"
                                 z3="-0.316628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.385292"
                                 y3="-0.470801"
                                 z3="-0.363878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.385105"
                                 y3="-0.470958"
                                 z3="-0.365035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.093514"
                                 y3="1.31408"
                                 z3="-0.040281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.093341"
                                 y3="1.313593"
                                 z3="-0.040324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-7.56697"
                                 y3="1.12443"
                                 z3="0.302429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.566883"
                                 y3="1.123781"
                                 z3="0.302213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.564916"
                                 y3="1.406234"
                                 z3="0.373393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.149243"
                                 y3="1.031575"
                                 z3="-1.324538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.150077"
                                 y3="1.035332"
                                 z3="-1.320794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.565718"
                                 y3="1.404172"
                                 z3="0.378328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.529624"
                                 y3="-0.916756"
                                 z3="0.642913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.140689"
                                 y3="-1.264262"
                                 z3="-1.090824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.139832"
                                 y3="-1.262263"
                                 z3="-1.094066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.530019"
                                 y3="-0.919716"
                                 z3="0.640392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.000822"
                                 y3="-0.462372"
                                 z3="0.99184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.528916"
                                 y3="1.954936"
                                 z3="0.653516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.902001"
                                 y3="1.599235"
                                 z3="-1.086278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.902093"
                                 y3="1.5991"
                                 z3="-1.086285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.529133"
                                 y3="1.955026"
                                 z3="0.653275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.043377"
                                 y3="0.390172"
                                 z3="-0.368977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.707399"
                                 y3="0.795642"
                                 z3="1.346096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.086238"
                                 y3="2.092444"
                                 z3="0.175909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.707579"
                                 y3="0.797122"
                                 z3="1.346468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.042391"
                                 y3="0.387665"
                                 z3="-0.367868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.086809"
                                 y3="2.091052"
                                 z3="0.172923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 19 N 1 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.2186999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H19NO6S2/c1-3-16(10,11)14-7-5-9-6-8-15-17(12,13)4-2/h9H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,10,11,12,13,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11,12,13)(14,15)(16,17)/CRV:10.1,11.1,12.1,13.1/rA:36SSOOO1O1O1O1NCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s9;s3s10;s4s11;s1;s2;s14;s15;s10;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3779217 0.0709643 0.0702768</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= 11026 NPrTT= 53713 LenC2= 7894 LenP2D= 23792.</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= 224 RedAO= T EigKep= 5.08D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36.</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">-1615.94663467714</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.21049741707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263862739934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.65531576821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.555181648858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.27025299187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.385062776338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.27016985875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083133124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1612.39634965154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.873820207206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.20100328669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.804653635148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1615.69164664982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.490643363131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.84781441371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.156167763883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.57653518012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.271279233582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.73943998342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162904803301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.95172860761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212288624189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97126634752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019537739911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97206694364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000800596118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97213483253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067888883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97213729609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002463570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97214361984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006323749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97214418111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000561266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97214425568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97214430992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97214431140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97214431149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1616.97214431151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1616.97214431</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.611081250913e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.721572790656e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.039353408553e+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=323400458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172658 IEndB=      172658 NGot=  2818572288 MDV=  2500867031</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2500867031 LenY=  2500816414</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=  25200 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 2818571700 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=323238614.</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= 25200 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 6.90D+02 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 4.40D+02 4.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.14D+00 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 3.58D-04 1.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 5.02D-08 1.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.75D-12 1.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.62D-16 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 509 with 111 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 197.02 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">307.428 -0.022 146.482 0.002 0.782 137.156</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">451.593 -0.040 311.202 -0.006 0.544 364.283</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">PT1412.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 04:17:27 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-88.30585 -88.30584 -18.80303 -18.80302 -18.78457 -18.78450 -18.78308 -18.78302 -13.99996 -9.97472 -9.97465 -9.95372 -9.95371 -9.93785 -9.93784 -9.92581 -9.92576 -7.89722 -7.89721 -5.91710 -5.91709 -5.91581 -5.91580 -5.91396 -5.91395 -0.99497 -0.99495 -0.91957 -0.91911 -0.89564 -0.89558 -0.83836 -0.75508 -0.75458 -0.70254 -0.66743 -0.64762 -0.62200 -0.57584 -0.57025 -0.55932 -0.55098 -0.48515 -0.47884 -0.46338 -0.45736 -0.45720 -0.44758 -0.44478 -0.42811 -0.41467 -0.40986 -0.40705 -0.40439 -0.38980 -0.38445 -0.37560 -0.37110 -0.36935 -0.35299 -0.35122 -0.34911 -0.34902 -0.33924 -0.32513 -0.32076 -0.27141 -0.26856 -0.26170 -0.26083 -0.25854 -0.25845 -0.25571 -0.25435 -0.24160 -0.23888 -0.18618</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12505 -0.12364 -0.06618 -0.06574 -0.01496 -0.01466 0.01212 0.01275 0.03564 0.06626 0.07126 0.08556 0.08567 0.08868 0.09299 0.10123 0.10715 0.11646 0.13232 0.13345 0.13577 0.13589 0.13874 0.15327 0.15461 0.16539 0.16586 0.17143 0.17196 0.17271 0.18008 0.19297 0.20525 0.21473 0.22863 0.23328 0.24090 0.24139 0.24358 0.24386 0.25374 0.25381 0.26726 0.27052 0.27207 0.27310 0.27866 0.28559 0.29852 0.31233 0.33325 0.34417 0.35929 0.37702 0.40111 0.40790 0.42237 0.42608 0.48255 0.48716 0.49610 0.51785 0.52525 0.54767 0.57777 0.59566 0.61011 0.61856 0.62243 0.63243 0.64318 0.67836 0.69419 0.69986 0.71144 0.72017 0.73542 0.74040 0.75538 0.76087 0.76223 0.77693 0.81708 0.83302 0.84444 0.84980 0.85328 0.86660 0.89417 0.91900 0.92646 0.93285 0.94328 0.95255 0.99460 0.99996 1.00604 1.00879 1.02667 1.04663 1.05422 1.06079 1.06376 1.06912 1.07028 1.08693 1.09965 1.10593 1.12114 1.13590 1.15588 1.19447 1.20105 1.22031 1.29488 1.35324 1.36219 1.41421 1.42706 1.48034 1.65344 1.65449 5.04977 5.05009 5.06688 5.06868 5.14471 5.15494 7.22323 7.22853 22.46931 22.46983 22.47005 22.52134 22.58093 22.58856 22.59218 22.61421 31.47446 41.38754 41.38811 41.39988 41.40175 41.47384 41.47590 191.44158 191.44749</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">1.037813 1.038001 -0.412488 -0.412627 -0.532454 -0.511996 -0.512061 -0.532458 -0.316084 -0.350923 -0.351014 -0.267245 -0.267068 -0.515031 -0.515289 -0.630520 -0.630557 0.205312 0.224420 0.224358 0.205497 0.230473 0.237970 0.238003 0.230542 0.263186 0.277815 0.285826 0.285811 0.277855 0.261285 0.248352 0.237836 0.248343 0.261319 0.237801</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S S O O O O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">1.037813 1.038001 -0.412488 -0.412627 -0.532454 -0.511996 -0.512061 -0.532458 -0.052898 0.078808 0.078841 0.201199 0.201476 0.048609 0.048376 0.116954 0.116905</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.97972255e-03 3.28450440e+00 -3.33741320e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.07427876e+02 -2.20704623e-02 1.46482176e+02 1.73304617e-03 7.81569129e-01 1.37155649e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.2738 -4.4244 -0.0016 -0.0012 0.0005 2.7417 6.9698 7.7472 17.0550</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">6.7013 6.9586 16.9733 21.8614 24.9781 39.9103 44.5680 50.7022 53.1123 94.2495 116.0449 128.8850 129.2876 166.3015 177.3648 180.5860 186.2482 209.9183 213.3569 236.1046 247.2246 255.5254 273.5809 285.6625 332.4832 340.3282 346.0536 380.7478 418.1458 451.4154 462.7734 520.7369 539.4063 558.5606 574.2193 640.9905 781.9359 781.9628 805.9706 817.0288 836.1906 838.9798 919.9239 923.4911 936.9078 937.2526 976.5695 977.0403 998.6513 1034.4943 1060.3873 1064.6943 1067.1002 1070.0981 1073.5058 1077.0439 1145.4911 1165.4194 1179.4399 1224.9776 1234.0858 1234.2185 1263.7777 1264.0913 1270.3795 1283.5266 1299.4027 1333.9564 1360.9720 1385.3582 1400.3593 1400.3894 1419.6174 1419.7046 1461.6112 1461.6557 1462.2095 1468.5820 1470.2676 1480.9823 1481.4621 1481.5225 1491.5850 2910.3254 2916.3916 2968.2926 2968.7809 2995.6383 2995.7076 3039.5954 3043.2004 3061.3406 3061.4239 3072.5276 3073.7757 3089.8100 3089.9453 3106.9385 3106.9964 3154.3677 3154.5782 3473.2222</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">6.3598 5.1515 5.2297 5.0457 4.3159 2.5326 3.4577 2.6628 2.9669 1.9215 5.3606 5.0288 4.1374 3.8870 2.2135 1.8295 2.0577 3.6833 3.9043 2.6182 2.5920 4.1619 2.9201 4.0189 7.3088 8.8008 7.1098 5.0204 4.7519 6.0136 3.7143 5.7463 6.8647 9.3848 8.9448 1.2993 1.1803 1.1807 1.1695 1.3095 9.4184 6.1100 8.5033 7.3662 4.5812 4.5334 1.6842 1.6901 3.0106 3.5665 1.5079 1.7079 1.6794 2.6761 2.1689 2.4663 1.6496 2.6848 1.2991 1.3327 1.2369 1.2371 1.2476 1.2477 1.1336 1.1007 1.1751 1.2293 1.2628 1.3448 1.1754 1.1755 1.1101 1.1098 1.0416 1.0356 1.1467 1.0708 1.1360 1.0928 1.0526 1.0524 1.0830 1.0691 1.0699 1.0619 1.0621 1.0366 1.0366 1.0905 1.0888 1.0588 1.0588 1.1032 1.1029 1.0961 1.0961 1.1021 1.1021 1.1098 1.1098 1.0746</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0002 0.0001 0.0009 0.0014 0.0016 0.0024 0.0040 0.0040 0.0049 0.0101 0.0425 0.0492 0.0407 0.0633 0.0410 0.0352 0.0421 0.0956 0.1047 0.0860 0.0933 0.1601 0.1288 0.1932 0.4760 0.6006 0.5016 0.4288 0.4895 0.7220 0.4687 0.9181 1.1768 1.7251 1.7377 0.3145 0.4252 0.4254 0.4476 0.5150 3.8800 2.5339 4.2398 3.7013 2.3693 2.3463 0.9464 0.9506 1.7690 2.2488 0.9990 1.1407 1.1267 1.8055 1.4727 1.6856 1.2753 2.1485 1.0647 1.1782 1.1099 1.1103 1.1740 1.1747 1.0779 1.0684 1.1690 1.2888 1.3781 1.5207 1.3580 1.3582 1.3182 1.3180 1.3111 1.3036 1.4444 1.3607 1.4468 1.4122 1.3611 1.3610 1.4196 5.3354 5.3617 5.5125 5.5153 5.4808 5.4810 5.9365 5.9410 5.8466 5.8469 6.1360 6.1393 6.1654 6.1662 6.2681 6.2683 6.5061 6.5071 7.6379</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0785 0.1253 0.8737 0.3173 0.0481 4.2310 3.0761 1.2676 0.7960 10.5825 2.4638 0.8280 1.2307 1.1103 1.4233 4.3369 3.4486 38.6692 4.7533 10.1080 15.4853 18.3366 6.8938 0.2249 27.9560 0.2521 21.6442 2.0551 8.2601 97.7368 15.9926 42.1429 1.1871 17.9634 127.5470 94.5669 1.7511 5.4707 0.1622 8.8314 47.1008 118.9576 20.6783 95.0881 49.5211 130.1738 62.8174 10.4248 0.4969 0.4399 133.0485 12.0917 17.7235 2.3110 4.7751 4.9690 1.3605 226.7282 3.2949 1.8852 0.3981 2.7397 15.0285 15.7126 3.4837 2.5630 27.2854 2.5904 17.6191 0.7270 48.0364 8.7015 2.8455 4.4332 9.7132 36.8809 24.4526 11.1723 9.1991 3.8472 13.3694 12.9185 8.6734 23.8689 113.6327 33.3531 23.1032 12.9880 9.9826 0.4468 28.0746 3.4789 3.0879 3.3307 58.1840 7.9251 8.1215 6.2601 6.6698 2.2729 2.2721 0.2201</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11016">0.00 -0.01 0.02 0.01 -0.01 -0.04 -0.01 -0.09 -0.06 -0.03 0.15 0.13 0.02 0.18 0.05 0.02 -0.12 0.15 -0.09 0.07 -0.23 0.09 -0.18 -0.05 -0.02 0.07 0.09 -0.04 0.02 0.03 -0.03 0.10 0.11 0.00 -0.02 0.02 -0.02 0.11 0.09 -0.02 -0.04 -0.18 0.05 -0.03 0.10 -0.02 -0.03 -0.17 0.07 -0.11 0.00 -0.09 0.02 0.00 -0.02 0.00 0.02 -0.03 0.12 0.12 -0.05 0.08 0.13 -0.02 0.01 0.03 0.06 -0.04 0.05 0.00 0.13 0.06 -0.02 0.08 0.08 -0.04 0.08 0.09 -0.04 0.05 -0.25 -0.02 -0.15 -0.21 0.00 0.10 0.15 0.11 -0.09 0.21 -0.01 -0.11 -0.10 -0.03 0.08 -0.14 -0.04 -0.05 -0.28 0.12 -0.24 -0.05 0.00 -0.05 -0.12 0.09 -0.12 0.08 0.00 0.02 0.04 0.00 0.02 0.01 -0.02 -0.10 -0.10 0.01 0.01 -0.01 0.09 0.09 0.03 -0.10 0.00 0.15 0.07 0.10 -0.03 -0.04 -0.08 -0.02 -0.01 -0.12 -0.15 -0.01 -0.11 -0.13 -0.02 -0.08 -0.10 -0.02 -0.10 -0.10 0.02 -0.04 -0.07 0.07 0.05 -0.01 -0.06 0.06 0.13 0.08 0.14 0.10 -0.07 0.10 0.19 0.01 -0.10 -0.14 -0.02 -0.13 -0.14 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               <property>
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